U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrNi(PO4)2 by Materials Project
Abstract
CrNi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–O bond distances ranging from 1.96–2.32 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 NiO6 octahedra, corners with three equivalent CrO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-775333
- 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; CrNi(PO4)2; Cr-Ni-O-P
- OSTI Identifier:
- 1303071
- DOI:
- https://doi.org/10.17188/1303071
Citation Formats
The Materials Project. Materials Data on CrNi(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1303071.
The Materials Project. Materials Data on CrNi(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1303071
The Materials Project. 2020.
"Materials Data on CrNi(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1303071. https://www.osti.gov/servlets/purl/1303071. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1303071,
title = {Materials Data on CrNi(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–O bond distances ranging from 1.96–2.32 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 NiO6 octahedra, corners with three equivalent CrO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent NiO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom.},
doi = {10.17188/1303071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}