4-Regular Vertex-Transitive Tilings of E 3

Discrete & Computational Geometry, Sep 2000

Abstract. {There exist precisely 149 topological types of semipolytopal tile-transitive tilings of E 3 by ``extetrahedra'' (obtained from tetrahedra by introducing certain new vertices of degree 2 ). Dualization gives rise to 149 types of 4-regular vertex-transitive tilings. The 4-coordinated networks carried by these tilings are closely related to crystal structures such as zeolites or diamond. These results are obtained using ``combinatorial tiling theory.''}

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4-Regular Vertex-Transitive Tilings of E 3

Discrete Comput Geom 4-Regular Vertex-Transitive Tilings of E3 O. Delgado Friedrichs 1 D. H. Huson 0 0 Applied and Computational Mathematics, Princeton University , Princeton, NJ 08544 , USA 1 Fakulta ̈t fu ̈r Mathematik, Universita ̈t Bielefeld , 33501 Bielefeld , Germany There exist precisely 149 topological types of semipolytopal tile-transitive tilings of E3 by “extetrahedra” (obtained from tetrahedra by introducing certain new vertices of degree 2). Dualization gives rise to 149 types of 4-regular vertex-transitive tilings. The 4-coordinated networks carried by these tilings are closely related to crystal structures such as zeolites or diamond. These results are obtained using “combinatorial tiling theory.” - In Tilings and Patterns [GS2], Gr u¨nbaum and Shephard present in detail the full range of problems and methods associated with (mainly two-dimensional) tilings and patterns and discuss in depth their relevance for art and science. They address the problem of tiling three-dimensional space in a number of papers including [GS1], [Gr2], [GMLS], and [DGS]. It seems obvious that a classification of periodic tilings of three-dimensional Euclidean space E3 will have applications in crystal chemistry, ideally by supplying an enumeration of all mathematically feasible crystal-structures of a given type, up to a certain degree of complexity. However, the problem of classifying periodic tilings of E3 is considerably more difficult than the problem of classifying two-dimensional periodic tilings, and indeed touches on one of mathematics great open problems: the Poincare´ Conjecture. ¤ Current address: Celera Genomics, 45 West Gude Drive, Rockville, MD 20850, USA. More than 10 years ago Dress introduced the method of Delaney symbols [Dr1], [Dr2] and developed the foundation of what we propose to call combinatorial tiling theory. This has given rise to a number of papers that investigate different questions and aspects of this theory. Based on combinatorial tiling theory, we have developed a computer-aided approach [DHM], [DH3] to the problem of classifying periodic tilings of E3, involving combinatorial topology [DH1], computational geometry [EM], [DH2], computational algebra [ScC], and other tools [Mc], [LMPC], [NM]. Its viability was recently demonstrated in [DH3] by classifying all tilings of Euclidean space by combinatorial cubes, tetrahedra, or octahedra, establishing, in particular, the existence of precisely 11, 9, and 3 (respectively) topological types of tile-transitive tilings by such tiles. One aim of the current paper is to show that our approach is not restricted to combinatorially regular tiles, but also applies in the case of combinatorially less regular ones. In a future paper we shall demonstrate that it can also be used to classify tilings with two or more types of tiles. Crystal structures are often interpreted as atom-bond networks, or, topologically, simply as graphs embedded in E3. Given such a network, it is a highly nontrivial task to decide whether a periodic tiling exists that carries it in the sense that the edge-skeleton of the tiling is (topologically) the given network. A zeolite is an aluminosilicate in which the Al and Si atoms occupy 4-coordinated (i.e., 4-valent) vertices of a three-dimensional network, and the oxygen atoms occupy 2coordinated positions between the 4-coordinated vertices [Sm]. Neglecting the 2-valent oxygen atoms, zeolites are 4-valent networks, as is the diamond network, too. They have many important applications in chemistry [Sm]. Currently, the online version of the Atlas of Zeolite Structure Types [OMB] (see also [MO]) lists 121 approved zeolite structures. Precisely 18 of these are uninodal, i.e., have symmetry groups that act transitively on the set of 4-valent atoms. In turns out that precisely six of these are carried by duals of tile-transitive tilings by combinatorial tetrahedra [DH3] This inspires us to consider the following question: Do there exist periodic tilings that carry the remaining 12 uninodal zeolite structures? In an attempt to answer this, we introduce the concept of an extetrahedron of level h, which is obtained by “extending” a tetrahedron by inserting new vertices of degree 2 into some of the original edges, up to h in each. We classify all tile-transitive tilings of Euclidean space by extetrahedra of level 1 and will see that by dualization we obtain carriers for all 18 uninodal zeolites. Some further definitions are introduced in Section 2. We then give a short summary of our approach in Section 3. Finally, in Section 4, we describe our classification results in tabulated form and depict a number of interesting examples. Combinatorial tiling theory and the methods and results described in this paper represent a major step forward toward the goal of systematically enumerating mathematically feasible crystal structures [DDHC], [O’K]. 2. Definitions Although there is a common general understanding of what a tiling should be, definitions differ in their details. Within the framework of “combinatorial tiling theory,” tilings are naturally and very generally defined in terms of their chamber systems as those subdivisions of space that possess a “Delaney-symbol” [Dr1], [Dr2]. For the purposes of this paper, we define a tiling of some d-dimensional manifold X without boundary as the collection of cells of a regular CW-complex with total space X . The cells are also called faces of the tiling. This definition is narrower in that every tiling that satisfies it possesses a Delaney symbol, but not vice versa. We define the terms vertex, edge, facet, and tile in the usual way. Obviously, the set of tiles covers X . Two faces are said to be incident if one is included in (the boundary of) the other. Two nonincident faces are adjacent if their intersection is nonempty. If f is any fixed face, then the set of all faces contained in the boundary of f form a tiling of this boundary. We define the graph carried by a tiling to be the graph naturally induced by the vertices and edges of the 1-skeleton of the tiling. As usual, a graph is called polytopal if it is isomorphic to the graph of a convex 3-polytope, i.e., if it is planar and 3-connected [Gr1]. We call a tiling of a topological 2-sphere a combinatorial polytope if its graph is polytopal, and we call it semipolytopal if its graph can be derived from a polytopal graph by subdivision of edges. We call a tiling of E3 semipolytopal if all its tiles and the tiles of its dual are semipolytopal. The degree of a vertex is the number of edges incident to it and we call a tiling n-regular if all its vertices have degree n. The smallest degree that can appear in a semipolytopal tiling is 4. We call two tilings topologically equivalent if there exists a homeomorphism between their total spaces that takes faces onto faces. The symmetry group of a tiling of some metric space such as E3 consists of all isometries of that space that map faces onto faces. A tiling is called vertex-transitive if for each pair of vertices there exists a symmetry that maps one onto the other. In general, transitivity classes of tiles, faces, edges, or vertices are to be understood with respect to the symmetry group of the tiling. 3. Methods Ultimately we are interested in vertex-transitive 4-regular tilings. These arise by dualization from tile-transitive tilings by 4-faced tiles and we now focus on the latter. There exist precisely 11 different topological types of extetrahedra of level 1, see Fig. 1. Each gives rise to one or more different equivariant types, which are distinguished by taking the possible symmetry groups into account, as in [DH3]. The 11 depicted topological types t; t1; t2a; t2b; : : : give rise to 11, 5, 2, 8, 2, 4, 4, 2, 8, 5, and 11 equivariant types, respectively. For each equivariant type T , we apply the combinatorial enumeration approach described in [DH3] to classify all periodic tilings of E3 by tiles of type T . In total we obtain 1720 different topological types, including the nine types of tilings by tetrahedra. To be precise, in terms of combinatorial tiling theory, this produces a list of “maximal Delaney symbols” that describe the tilings uniquely up to topological equivalence. For each such combinatorial description we are then faced with the task of constructing a geometric realization of the encoded tiling. In [De] and [DH3] we indicate how a straight-edge realization can often be obtained by first determining and parameterizing the linear hull of the space of admissible vertex positions and then using standard optimization techniques to find “preferable” parameter values. We prefer parameters values that give rise to realizations with high volume (measured as the ratio of the volume of a fundamental domain and the cubed average edge length) and small variation of edge lengths. For a given positioning of vertices, each higher-dimensional face is constructed inductively as the linear cone on its boundary with apex at the center of gravity of its vertices. Some simple steps were taken to give the two-dimensional faces a smoother appearance in Figs. 2–4. This simple form of optimization is not guaranteed always to produce correctly embedded tilings and indeed for 11 of the 149 cases listed in Table 2 (numbers 53, 58, 67, 68, 77, 78, 79, 100, 101, 102, and 145) it fails to do so. However, we emphasize that the existence of Euclidean Delaney symbols for these exceptional cases implies that they all possess geometric realizations, although not necessarily with straight edges. We remark that all tilings are realized with full symmetry, i.e., in such a way that all combinatorial symmetries are isometries. It follows from a nontrivial result in geometric topology [MS] that this is always possible for periodic tilings of E3 with “maximal Delaney symbols” [De]. 4. Results Using the approach indicated in the preceding section, we obtain the following result: Theorem 4.1. There exist precisely 149 topological types of semipolytopal tiletransitive tilings of three-dimensional Euclidean space by extetrahedra of level 1, of which exactly nine are by combinatorial regular tetrahedra. Their duals are summarized in Table 2. If tilings are not required to be semipolytopal, then there exist 1571 further types. By dualization, Theorem 4 gives rise to 149 types of semipolytopal, vertex-transitive 4-regular tilings of E3. Of the 18 uninodal networks listed in the current online version of the Atlas of Zeolite Structure Types [OMB], 16 are carried by at least one of these (a) Tiling #047 (c) Tiling #050 (e) Tiling #075 tilings, as indicated in Table 2. Tilings that carry the remaining two uninodal zeolites ANA (Analcime) and DFT can be found among (the duals of) the 1571 additional tilings. Our results clearly do not give a complete classification of all semipolytopal, vertextransitive 4-regular tilings of E3, as we only considered extetrahedra of level 1. By results in combinatorial tiling theory [DHM], for any fixed level h, there exist only a finite number of types of tile-transitive tilings by extetrahedra of level h. We state the following open problem: Is there an upper bound for the possible number of additional vertices? In other words, do there exist only finitely many types of semipolytopal, tiletransitive tilings by extetrahedra of arbitrary level? We depict a number of examples in Figs. 2–4. For each tiling a finite patch of tiles is shown. Tiles are shrunk slightly toward their centers to make their faces visible. Note that tiling number 149 (and all tilings that contain tiles of type 3k) represents the diamond network. A complete description of our results is available on the World Wide Web at http://www.mathematik.uni-bielefeld.de/~delgado/tilings3d. We summarize the classification in Table 2. Each row describes one of the 149 topological types of tilings. The data in each column is: ( 1 ) The number of the tiling. ( 2 ) The vertex type, i.e., the topological type of the tiles of the dual tiling, as defined in Fig. 1. Tilings with the same vertex type are listed consecutively. ( 3 ) The “orbifold name” [Co], [CH] of the vertex stabilizer, the group of all symmetries of the tiling that leave a given vertex fixed, see Table 1. (4) A four-digit code listing the number of transitivity classes of vertices, edges, facets and tiles. (5) The topological types of the tiles, as defined in Fig. 5. (6) The international number and Hermann–Mauguin name for the symmetry group [Ha]. This refers to a representative of the topological class with maximal symmetry. (7) The “fibrifold name” (in the case of reducible groups) or “Conway name” (in the case of the 35 irreducible groups) for the symmetry group [CDHT]. (8) For those tilings that carry a known zeolite, the “structure code” for the zeolite [OMB]. The first occurrence of each zeolite is underlined. ( 1 ) No. ATO ATO SOD ( 1 ) No. [CDHT] J.H. Conway , O. Delgado Friedrichs , D.H. Huson , and W.P. Thurston , On three-dimensional space groups , Manuscript , 1999 . [CH] J.H. Conway and D.H. Huson , The orbifold notation for two-dimensional groups , Manuscript , 1999 . [Co] J.H. Conway , The orbifold notation for surface groups , in Groups, Combinatorics and Geometry, London Mathematical Society Lecture Note Series 165 , Cambridge University Press, Cambridge, 1992 , pp. 438 - 447 . [DDHC] O. Delgado Friedrichs , A.W.M. Dress , D.H. Huson , J. Klinowski , and A.L. Mackay , Systematic enumeration of crystalline nets , Nature 400 ( 1999 ), 644 - 647 . thesis , Bielefeld University, 1994 . [DGS] L. Danzer , B. Gru¨nbaum, and G.C. Shephard , Does every type of polyhedron tile three-space? , Structural Topology (8) ( 1983 ), 3 - 14 ( with a French translation ). [DH1] O. Delgado Friedrichs and D.H. Huson , Orbifold triangulations and crystallographic groups , Period. Math. Hungar. 34 ( 1-2 ) ( 1997 ), 29 - 55 . Special Volume on Packing, Covering and Tiling. [DH2] N.P. Dolbilin and D.H. Huson , Periodic Delone tilings, Period. Math. Hungar. 34 ( 1-2 ) ( 1997 ), 57 - 64 . [DH3] O. Delgado Friedrichs and D.H. Huson , Tiling space by platonic solids, I, Discrete Comput . Geom. [DHM] A.W.M. Dress , D.H. Huson , and E. Molna ´r, The classification of face-transitive 3d-tilings , Acta Cryst. Sect. A 49 ( 1993 ), 806 - 817 . [Dr1] A.W.M. Dress , Regular polytopes and equivariant tessellations from a combinatorial point of view , in Algebraic Topology, SLN 1172 , Springer-Verlag, Go¨ttingen, 1984 , pp. 56 - 72 . [Dr2] A.W.M. Dress , Presentations of discrete groups, acting on simply connected manifolds, Adv . in Math. [EM] H. Edelsbrunner and E.P. Mu ¨cke, Three-dimensional alpha shapes , ACM Trans. Graphics 13 ( 1 ) ( 1994 ), 43 - 72 . [GMLS] B. Gru ¨nbaum, P. Mani-Levitska , and G.C. Shephard , Tiling three-dimensional space with polyhedral tiles of a given isomorphism type , J. London Math. Soc. (2) 29(1) ( 1984 ), 181 - 191 . [Gr1] B. Gru ¨nbaum, Convex Polytopes, Wiley, London, 1967 . [Gr2] B. Gru ¨nbaum, Uniform tilings of 3-space, Geombinatorics 4 ( 2 ) ( 1994 ), 49 - 56 . [GS1] B. Gru ¨nbaum and G.C. Shephard, Tilings with congruent tiles , Bull. Amer. Math. Soc. 3 ( 1980 ), 951 - 973 . [GS2] B. Gru ¨nbaum and G.C. Shephard , Tilings and Patterns, Freeman, New York, 1987 . [Ha] T. Hahn (ed.), International Tables for Crystallography , vol. A, Reidel , Dordrecht, 1983 . [LMPC] S. Levy , T. Munzner , M. Phillips , C. Fowler , and N. Thurston , Geomview, 1 .5 edn., The Geometry Center, University of Minnesota, Minneapolis, 1995 . [Mc] B. D. McKay , Nauty User's Guide (version 1.5) , Technical Report TR-CS-90-02 , Department of Computer Science, Australian National University, 1990 . [MO] W.M. Meier and D.H. Olson , Atlas of Zeolite Structure Types , 4 edn ., Butterworths, on behalf of the Structure Commission of the International Zeolite Association , London, 1996 . [MS] W. Meeks and P. Scott , Finite group actions on 3 -manifolds , Invent. Math. 86 ( 1986 ), 287 - 346 . ACM 38 ( 1 ) ( 1995 ), 96 - 102 . [O'K] M. O'Keeffe , Tiling by numbers , Nature 400 ( 1999 ), 617 - 618 . [OMB] D.H. Olsen , W.M. Meier , and C. Baerlocher , Atlas of Zeolite Structure Types, 1999 , URL: http://www.iza-sc.ethz.ch/IZA-SC/Atlas/AtlasHome.html. [ScC] M. Scho ¨nert et al ., GAP - Groups , Algorithm, and Programming, 5th edn ., RWTHLDFM , Aachen, 1995 . [Sm] J.V. Smith , Topochemistry of zeolites and related materials. 1. Topology and geometry, Chem . Rev.

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O. Delgado Friedrichs, D. H. Huson. 4-Regular Vertex-Transitive Tilings of E 3, Discrete & Computational Geometry, 2000, 279-292, DOI: 10.1007/s004540010035