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Title: Materials Data on CuAsPbO5 by Materials Project

Abstract

CuPbAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.57 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded inmore » a distorted single-bond geometry to two equivalent Cu1+, one Pb4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1200529
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; CuAsPbO5; As-Cu-O-Pb
OSTI Identifier:
1685710
DOI:
https://doi.org/10.17188/1685710

Citation Formats

The Materials Project. Materials Data on CuAsPbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685710.
The Materials Project. Materials Data on CuAsPbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1685710
The Materials Project. 2020. "Materials Data on CuAsPbO5 by Materials Project". United States. doi:https://doi.org/10.17188/1685710. https://www.osti.gov/servlets/purl/1685710. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685710,
title = {Materials Data on CuAsPbO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPbAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.57 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one As5+ atom.},
doi = {10.17188/1685710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}