Materials Data on V2ZnO4 by Materials Project
ZnV2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.03–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent ZnO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent VO6 octahedra, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are two shorter (2.10 Å) and four longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve VO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (2.10 Å) and four longer (2.30 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form OV3Zn trigonal pyramids that share corners with four equivalent OV3Zn2 trigonal bipyramids, corners with three equivalent OV3Zn trigonal pyramids, and edges with four equivalent OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to three V3+ and two Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with five equivalent OV3Zn2 trigonal bipyramids, corners with two equivalent OV3Zn trigonal pyramids, edges with four equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn trigonal pyramids.
- 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:
- 1318599
- Report Number(s):
- mvc-12618
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on V2ZnO4 by Materials Project
Materials Data on V2ZnO4 by Materials Project