U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrPO4 by Materials Project
Abstract
CrPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.09 Å. In the second Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.97 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 1.98–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two equivalent CrO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12174
- 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:
- 1318469
- DOI:
- https://doi.org/10.17188/1318469
Citation Formats
The Materials Project. Materials Data on CrPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318469.
The Materials Project. Materials Data on CrPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1318469
The Materials Project. 2020.
"Materials Data on CrPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1318469. https://www.osti.gov/servlets/purl/1318469. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1318469,
title = {Materials Data on CrPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.09 Å. In the second Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.97 Å) Cr–O bond length. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 1.98–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two equivalent CrO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with three equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight 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 bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1318469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}