DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CrPO4 by Materials Project

Abstract

CrPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-764345
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; CrPO4; Cr-O-P
OSTI Identifier:
1294790
DOI:
https://doi.org/10.17188/1294790

Citation Formats

The Materials Project. Materials Data on CrPO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1294790.
The Materials Project. Materials Data on CrPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1294790
The Materials Project. 2017. "Materials Data on CrPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1294790. https://www.osti.gov/servlets/purl/1294790. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1294790,
title = {Materials Data on CrPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom.},
doi = {10.17188/1294790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}