DOI: 10.17188/1697323
title: Materials Data on V4Bi23O44 by Materials Project

description: V4Bi23O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.01 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.01 Å. In the third V+4.75+ site, V+4.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.96 Å) V–O bond length. In the fourth V+4.75+ site, V+4.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. There are twenty-three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.59 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.96 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.00 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.78 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.04 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.84 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.60 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.95 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Bi–O bond distances ranging from 2.22–2.92 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.58 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.88 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–O bond distances ranging from 2.14–2.52 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.85 Å. In the twentieth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Bi–O bond distances ranging from 2.20–2.77 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.79 Å. In the twenty-second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.78 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with two OVBi3 tetrahedra and edges with two OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded to one V+4.75+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OVBi3 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with six OBi4 tetrahedra and edges with two OVBi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one V+4.75+ and three Bi3+ atoms to form distorted OVBi3 tetrahedra that share corners with four OBi4 tetrahedra and an edgeedge with one OVBi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.75+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Bi3+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) O–O bond length. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.75+, one Bi3+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+, one Bi3+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.75+, two Bi3+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.75+, two Bi3+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.75+ and two Bi3+ atoms. In the thirty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with five OVBi3 tetrahedra and edges with four OBi4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-second O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with six OBi4 tetrahedra and edges with four OVBi3 tetrahedra. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.