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Title: Materials Data on CuNi2(PO4)2 by Materials Project

Abstract

CuNi2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.08 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+,more » one Cu2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510642
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; CuNi2(PO4)2; Cu-Ni-O-P
OSTI Identifier:
1263041
DOI:
10.17188/1263041

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuNi2(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263041.
Persson, Kristin, & Project, Materials. Materials Data on CuNi2(PO4)2 by Materials Project. United States. doi:10.17188/1263041.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuNi2(PO4)2 by Materials Project". United States. doi:10.17188/1263041. https://www.osti.gov/servlets/purl/1263041. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1263041,
title = {Materials Data on CuNi2(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuNi2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.08 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent NiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1263041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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