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Title: Materials Data on CuP2PbO7 by Materials Project

Abstract

PbCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 1.96–2.42 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.94 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 PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded inmore » a distorted single-bond geometry to one Cu2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.« less

Publication Date:
Other Number(s):
mp-21533
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; CuP2PbO7; Cu-O-P-Pb
OSTI Identifier:
1196978
DOI:
https://doi.org/10.17188/1196978

Citation Formats

The Materials Project. Materials Data on CuP2PbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196978.
The Materials Project. Materials Data on CuP2PbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1196978
The Materials Project. 2020. "Materials Data on CuP2PbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1196978. https://www.osti.gov/servlets/purl/1196978. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1196978,
title = {Materials Data on CuP2PbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {PbCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 1.96–2.42 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.94 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 PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1196978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}