DOI: 10.17188/1687542
title: Materials Data on VSi3Bi61O100 by Materials Project

description: VSi3Bi61O100 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V is bonded to four O atoms to form VO4 tetrahedra that share corners with twelve BiO5 square pyramids. All V–O bond lengths are 1.75 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve BiO5 square pyramids. All Si–O bond lengths are 1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve BiO5 square pyramids. All Si–O bond lengths are 1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve BiO5 square pyramids. All Si–O bond lengths are 1.67 Å. There are twenty-one inequivalent Bi sites. In the first Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.26 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. In the third Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the fourth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the fifth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the sixth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one VO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the seventh Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one VO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.73 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.57 Å. In the tenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.73 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one VO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.73 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. In the fifteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the sixteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the seventeenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the eighteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one VO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.74 Å. In the nineteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the twentieth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the twenty-first Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Bi atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Si and three Bi atoms. In the ninth O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the tenth O site, O is bonded in a distorted single-bond geometry to one V and three Bi atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Si and three Bi atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Si and three Bi atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one V and three equivalent Bi atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Si and three equivalent Bi atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Si and three equivalent Bi atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Si and three equivalent Bi atoms. In the seventeenth O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Bi atoms. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fortieth O site, O is bonded in a trigonal planar geometry to three Bi atoms.