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Title: Materials Data on SrCu2(PO4)2 by Materials Project

Abstract

SrCu2(PO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are three 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 CuO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedramore » that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-582585
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; SrCu2(PO4)2; Cu-O-P-Sr
OSTI Identifier:
1276986
DOI:
10.17188/1276986

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrCu2(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276986.
Persson, Kristin, & Project, Materials. Materials Data on SrCu2(PO4)2 by Materials Project. United States. doi:10.17188/1276986.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrCu2(PO4)2 by Materials Project". United States. doi:10.17188/1276986. https://www.osti.gov/servlets/purl/1276986. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276986,
title = {Materials Data on SrCu2(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrCu2(PO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are three 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 CuO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1276986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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