Materials Data on CaY3Ti4O12 by Materials Project

CaY3Ti4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms.

CaY3Ti4O12晶体属于单斜晶系Pm空间群，其结构为三维骨架结构。Ca²+以四配位几何构型与8个O²-原子成键，Ca-O键的键长分布范围为2.33~2.77 Å。体系中存在3个不等价的Y³+位点：在第一个Y³+位点中，Y³+以八配位几何构型与8个O²-原子成键，Y-O键的键长分布范围为2.28~2.74 Å；在第二个Y³+位点中，Y³+以八配位几何构型与8个O²-原子成键，Y-O键的键长分布范围为2.26~2.70 Å；在第三个Y³+位点中，Y³+以八配位几何构型与8个O²-原子成键，Y-O键的键长分布范围为2.28~2.66 Å。
体系中存在2个不等价的Ti+3.25+位点：在第一个Ti+3.25+位点中，Ti+3.25+与6个O²-原子成键，形成共角TiO₆八面体，共角八面体的倾斜角范围为30°~36°，Ti-O键的键长分布范围为2.01~2.05 Å；在第二个Ti+3.25+位点中，Ti+3.25+与6个O²-原子成键，形成共角TiO₆八面体，共角八面体的倾斜角范围为30°~36°，Ti-O键的键长分布范围为1.99~2.05 Å。
体系中存在8个不等价的O²-位点：在第一个O²-位点中，O²-与1个Ca²+、1个Y³+以及2个等价的Ti+3.25+原子成键，形成畸变OCaYTi₂四面体，该四面体与2个等价的OCaYTi₂四面体以及2个等价的OY₂Ti₂三角锥共享顶点；在第二个O²-位点中，O²-与1个Ca²+、1个Y³+以及2个等价的Ti+3.25+原子成键，形成畸变OCaYTi₂四面体，该四面体与2个等价的OCaYTi₂四面体以及2个等价的OY₂Ti₂三角锥共享顶点；在第三个O²-位点中，O²-与2个Y³+以及2个等价的Ti+3.25+原子成键，形成畸变OY₂Ti₂三角锥，该三角锥与2个等价的OCaYTi₂四面体以及2个等价的OY₂Ti₂三角锥共享顶点；在第四个O²-位点中，O²-与2个Y³+以及2个等价的Ti+3.25+原子成键，形成畸变OY₂Ti₂三角锥，该三角锥与2个等价的OCaYTi₂四面体以及2个等价的OY₂Ti₂三角锥共享顶点；在第五个O²-位点中，O²-以五配位几何构型与1个Ca²+、2个Y³+以及2个Ti+3.25+原子成键；在第六个O²-位点中，O²-以五配位几何构型与3个Y³+以及2个Ti+3.25+原子成键；在第七个O²-位点中，O²-以五配位几何构型与1个Ca²+、2个Y³+以及2个Ti+3.25+原子成键；在第八个O²-位点中，O²-以五配位几何构型与1个Ca²+、2个Y³+以及2个Ti+3.25+原子成键。