Materials Data on Ti11BeO20 by Materials Project

BeTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.61 Å. There are eleven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.45+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.45+ atoms.

BeTi₁₁O₂₀结晶于三斜晶系P-1空间群（triclinic P-1 space group），其晶体结构为三维骨架结构。Be²+以平面三角形配位几何（trigonal planar geometry）与3个O²-键合，所有Be-O键长均为1.61 Å。体系中共存在11个不等价的Ti^+3.45+位点：
在第1个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点（corner-sharing）和共边（edge-sharing）连接的TiO₆八面体（TiO6 octahedra），共顶点八面体的倾斜角范围为36°~58°，Ti-O键距分布区间为1.91~2.12 Å。
在第2个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点、共边与共面（face-sharing）连接的TiO6八面体，共顶点八面体的倾斜角范围为45°~57°，Ti-O键距分布区间为1.92~2.14 Å。
在第3个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为44°~57°，Ti-O键距分布区间为1.89~2.20 Å。
在第4个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为40°~57°，Ti-O键距分布区间为1.93~2.11 Å。
在第5个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为21°~54°，Ti-O键距分布区间为1.90~2.16 Å。
在第6个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为45°~58°，Ti-O键距分布区间为1.97~2.08 Å。
在第7个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为13°~57°，Ti-O键距分布区间为1.91~2.14 Å。
在第8个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为9°~55°，Ti-O键距分布区间为1.95~2.09 Å。
在第9个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点、共边与共面连接的TiO6八面体，共顶点八面体的倾斜角范围为9°~55°，Ti-O键距分布区间为1.88~2.10 Å。
在第10个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为44°~57°，Ti-O键距分布区间为1.91~2.14 Å。
在第11个Ti^+3.45+位点中，Ti^+3.45+与6个O²-键合，形成兼具共顶点和共边连接的TiO6八面体，共顶点八面体的倾斜角范围为9°~55°，Ti-O键距分布区间为1.94~2.17 Å。
体系中共存在20个不等价的O²-位点：
在第1个O²-位点中，O²-以畸变矩形跷跷板状配位几何（distorted rectangular see-saw-like geometry）与1个Be²+和3个Ti^+3.45+键合。
在第2个O²-位点中，O²-以畸变平面三角形配位几何与3个Ti^+3.45+键合。
在第3个O²-位点中，O²-以畸变平面三角形配位几何与3个Ti^+3.45+键合。
在第4个O²-位点中，O²-以畸变跷跷板状配位几何与4个Ti^+3.45+键合。
在第5个O²-位点中，O²-以平面三角形配位几何与3个Ti^+3.45+键合。
在第6个O²-位点中，O²-以畸变平面三角形配位几何与3个Ti^+3.45+键合。
在第7个O²-位点中，O²-与4个Ti^+3.45+键合，形成共边连接的OTi₄三角锥（OTi4 trigonal pyramids）。
在第8个O²-位点中，O²-与4个Ti^+3.45+键合，形成共边连接的OTi4三角锥。
在第9个O²-位点中，O²-以畸变平面三角形配位几何与3个Ti^+3.45+键合。
在第10个O²-位点中，O²-以畸变T型配位几何与3个Ti^+3.45+键合。
在第11个O²-位点中，O²-以畸变平面三角形配位几何与3个Ti^+3.45+键合。
在第12个O²-位点中，O²-以三配位几何与3个Ti^+3.45+键合。
在第13个O²-位点中，O²-以畸变平面三角形配位几何与3个Ti^+3.45+键合。
在第14个O²-位点中，O²-以平面三角形配位几何与3个Ti^+3.45+键合。
在第15个O²-位点中，O²-以矩形跷跷板状配位几何与1个Be²+和3个Ti^+3.45+键合。
在第16个O²-位点中，O²-以矩形跷跷板状配位几何与4个Ti^+3.45+键合。
在第17个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Be²+和3个Ti^+3.45+键合。
在第18个O²-位点中，O²-以畸变跷跷板状配位几何与4个Ti^+3.45+键合。
在第19个O²-位点中，O²-以矩形跷跷板状配位几何与4个Ti^+3.45+键合。
在第20个O²-位点中，O²-以T型配位几何与3个Ti^+3.45+键合。