U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrPO4 by Materials Project
Abstract
CrPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with three equivalent PO4 tetrahedra, an edgeedge with one CrO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO5 square pyramids and an edgeedge with one CrO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-689963
- 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:
- 1284452
- DOI:
- https://doi.org/10.17188/1284452
Citation Formats
The Materials Project. Materials Data on CrPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284452.
The Materials Project. Materials Data on CrPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1284452
The Materials Project. 2020.
"Materials Data on CrPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1284452. https://www.osti.gov/servlets/purl/1284452. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1284452,
title = {Materials Data on CrPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with three equivalent PO4 tetrahedra, an edgeedge with one CrO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO5 square pyramids and an edgeedge with one CrO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom.},
doi = {10.17188/1284452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}