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Title: Materials Data on Cu3As2H2PbO10 by Materials Project

Abstract

Cu3PbAs2H2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. In the third Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.70 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.64–2.16 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.38 Å. In the sixth Cu2+ site, Cu2+ is bonded in amore » distorted linear geometry to three O2- atoms. There are two shorter (1.66 Å) and one longer (2.52 Å) Cu–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–3.03 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.54–2.07 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of As–O bond distances ranging from 1.60–2.07 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of As–O bond distances ranging from 1.61–2.08 Å. In the fourth As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.54–2.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.37 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one As5+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721072
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; Cu3As2H2PbO10; As-Cu-H-O-Pb
OSTI Identifier:
1287303
DOI:
10.17188/1287303

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu3As2H2PbO10 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287303.
Persson, Kristin, & Project, Materials. Materials Data on Cu3As2H2PbO10 by Materials Project. United States. doi:10.17188/1287303.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Cu3As2H2PbO10 by Materials Project". United States. doi:10.17188/1287303. https://www.osti.gov/servlets/purl/1287303. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1287303,
title = {Materials Data on Cu3As2H2PbO10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu3PbAs2H2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. In the third Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.70 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.64–2.16 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.38 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted linear geometry to three O2- atoms. There are two shorter (1.66 Å) and one longer (2.52 Å) Cu–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–3.03 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.54–2.07 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of As–O bond distances ranging from 1.60–2.07 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of As–O bond distances ranging from 1.61–2.08 Å. In the fourth As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.54–2.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.37 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one As5+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom.},
doi = {10.17188/1287303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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