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Title: Materials Data on CaCrNiP2O9 by Materials Project

Abstract

CaCrNiP2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Ca–O bond distances ranging from 2.31–2.57 Å. Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CaO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Cr–O bond distances ranging from 1.75–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ni–O bond distances ranging from 2.05–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ ismore » bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent CrO6 octahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–66°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mvc-8343
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaCrNiP2O9; Ca-Cr-Ni-O-P
OSTI Identifier:
1322957
DOI:
10.17188/1322957

Citation Formats

The Materials Project. Materials Data on CaCrNiP2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1322957.
The Materials Project. Materials Data on CaCrNiP2O9 by Materials Project. United States. doi:10.17188/1322957.
The Materials Project. 2020. "Materials Data on CaCrNiP2O9 by Materials Project". United States. doi:10.17188/1322957. https://www.osti.gov/servlets/purl/1322957. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1322957,
title = {Materials Data on CaCrNiP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCrNiP2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Ca–O bond distances ranging from 2.31–2.57 Å. Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CaO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Cr–O bond distances ranging from 1.75–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ni–O bond distances ranging from 2.05–2.10 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 corners with two equivalent NiO6 octahedra, corners with three equivalent CrO6 octahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–66°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom.},
doi = {10.17188/1322957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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