Materials Data on V3Cr3(WO8)2 by Materials Project
V3Cr3(WO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 1.84–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.86–2.14 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of W–O bond distances ranging from 1.89–2.06 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one W4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W4+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one V5+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V5+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one W4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one W4+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one W4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W4+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one W4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one W4+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one W4+, and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one W4+, and one Cr3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one W4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one W4+, and one Cr3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1303997
- Report Number(s):
- mp-775969
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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