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Title: Materials Data on CuPO3 by Materials Project

Abstract

CuPO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPO3 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Cu–O bond lengths are 1.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded inmore » a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-772192
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; CuPO3; Cu-O-P
OSTI Identifier:
1301098
DOI:
https://doi.org/10.17188/1301098

Citation Formats

The Materials Project. Materials Data on CuPO3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1301098.
The Materials Project. Materials Data on CuPO3 by Materials Project. United States. doi:https://doi.org/10.17188/1301098
The Materials Project. 2017. "Materials Data on CuPO3 by Materials Project". United States. doi:https://doi.org/10.17188/1301098. https://www.osti.gov/servlets/purl/1301098. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1301098,
title = {Materials Data on CuPO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPO3 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Cu–O bond lengths are 1.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom.},
doi = {10.17188/1301098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}