Materials Data on V4Bi23O44 by Materials Project

Abstract

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 to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the third V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the fourth V+4.75+ site, V+4.75+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one VO4 tetrahedra, and a cornercorner with one OBi3O trigonal pyramid. There are a spread of V–O bond distances ranging from 1.92–2.14 Å. There are twenty-three inequivalent Bi3+ sites. In the first 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 2.25–2.85 Å. In the second 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 2.14–2.95 Å. In the third 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 2.22–3.00 Å. In the fourth 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 2.24–2.85 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 2.22–2.82 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.21–2.74 Å. In the eighth 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 2.13–2.90 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 2.17–2.73 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 2.23–2.75 Å. In the eleventh 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 2.25–2.59 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.67 Å. In the thirteenth 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 2.21–2.76 Å. In the fourteenth 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 2.22–2.98 Å. In the fifteenth 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 2.13–3.11 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and a cornercorner with one OBi3O trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.48 Å. In the nineteenth 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 2.20–3.02 Å. In the twentieth 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 2.22–2.68 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.44 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.20 Å. In the twenty-third 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 2.26–3.05 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 a cornercorner with one OVBi3 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. 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 1-coordinate geometry to one V+4.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-second 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 thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Bi3+ and one O2- atom to form distorted OBi3O trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one OBi4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and two Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ and one Bi3+ atom. In the fortieth O2- site, O2- is bonded to one V+4.75+ and three Bi3+ atoms to form distorted corner-sharing OVBi3 tetrahedra. 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 in a 4-coordinate geometry to four Bi3+ atoms. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with two OVBi3 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra, a cornercorner with one OBi3O trigonal pyramid, and an edgeedge with one OBi4 tetrahedra.