U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrP2O7 by Materials Project
Abstract
CrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.83–1.97 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 PO4 tetrahedra and corners with three equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometrymore »
- Publication Date:
- Other Number(s):
- mvc-10914
- 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; CrP2O7; crystal structure
- OSTI Identifier:
- 1318050
- DOI:
- https://doi.org/10.17188/1318050
Citation Formats
Materials Data on CrP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318050.
Materials Data on CrP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1318050
2020.
"Materials Data on CrP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1318050. https://www.osti.gov/servlets/purl/1318050. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1318050,
title = {Materials Data on CrP2O7 by Materials Project},
abstractNote = {CrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.83–1.97 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 PO4 tetrahedra and corners with three equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom.},
doi = {10.17188/1318050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}