U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V4Cr2O13 by Materials Project
Abstract
V4Cr2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–57°. There is two shorter (1.69 Å) and two longer (1.80 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200219
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; V4Cr2O13; Cr-O-V
- OSTI Identifier:
- 1696048
- DOI:
- https://doi.org/10.17188/1696048
Citation Formats
The Materials Project. Materials Data on V4Cr2O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1696048.
The Materials Project. Materials Data on V4Cr2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1696048
The Materials Project. 2020.
"Materials Data on V4Cr2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1696048. https://www.osti.gov/servlets/purl/1696048. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1696048,
title = {Materials Data on V4Cr2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {V4Cr2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–57°. There is two shorter (1.69 Å) and two longer (1.80 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom.},
doi = {10.17188/1696048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}