Materials Data on ZnCrAsO5 by Materials Project
Abstract
CrZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.81 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5726
- 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; ZnCrAsO5; As-Cr-O-Zn
- OSTI Identifier:
- 1321502
- DOI:
- https://doi.org/10.17188/1321502
Citation Formats
The Materials Project. Materials Data on ZnCrAsO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321502.
The Materials Project. Materials Data on ZnCrAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321502
The Materials Project. 2020.
"Materials Data on ZnCrAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321502. https://www.osti.gov/servlets/purl/1321502. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1321502,
title = {Materials Data on ZnCrAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CrZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.81 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Zn2+ atom.},
doi = {10.17188/1321502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}