U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr4(PO4)3 by Materials Project
Abstract
Cr4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. In the second Cr+2.25+ site, Cr+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometrymore »
- Publication Date:
- Other Number(s):
- mp-504357
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-O-P; Cr4(PO4)3; crystal structure
- OSTI Identifier:
- 1261709
- DOI:
- https://doi.org/10.17188/1261709
Citation Formats
Materials Data on Cr4(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1261709.
Materials Data on Cr4(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1261709
2020.
"Materials Data on Cr4(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1261709. https://www.osti.gov/servlets/purl/1261709. Pub date:Mon Aug 03 04:00:00 UTC 2020
@article{osti_1261709,
title = {Materials Data on Cr4(PO4)3 by Materials Project},
abstractNote = {Cr4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. In the second Cr+2.25+ site, Cr+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+2.25+ and one P5+ atom.},
doi = {10.17188/1261709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}