Materials Data on V6Zn(FeO6)4 by Materials Project
V6Zn(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Zn atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one V, one Fe, and one Zn atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one V and one Zn 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:
- 1318687
- Report Number(s):
- mvc-12916
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Zn5Fe3(P3O14)2 by Materials Project
Materials Data on V3Zn2FeO11 by Materials Project