Materials Data on Y4Ti13Si2(SbO14)2 by Materials Project

Abstract

Y4Ti13Si2(SbO14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. In the second Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.38 Å. In the third Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.17–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.38 Å. There are thirteen inequivalent Ti+3.85+ sites. In the first Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the second Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 2.04–2.47 Å. In the third Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fourth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fifth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.05–2.48 Å. In the sixth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.11–2.18 Å. In the seventh Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.04–2.51 Å. In the eighth Ti+3.85+ site, Ti+3.85+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two SiO4 tetrahedra and corners with four TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.07–2.35 Å. In the ninth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.06–2.23 Å. In the tenth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.04–2.53 Å. In the eleventh Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.29 Å. In the twelfth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.05–2.25 Å. In the thirteenth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.09–2.21 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eight TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eight TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.29–2.66 Å. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.34–2.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi2Sb trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.85+ and one Si atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the fifth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi3 trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi2Sb trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the eighth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Si atom. In the twelfth O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.85+ and one Si atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the nineteenth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi2Sb trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Si atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners wi