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Title: Materials Data on ZnAsHPbO5 by Materials Project

Abstract

ZnPbAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.48 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.78 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There is one shorter (1.72 Å) and three longer (1.74 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+more » and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510279
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; ZnAsHPbO5; As-H-O-Pb-Zn
OSTI Identifier:
1262871
DOI:
10.17188/1262871

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnAsHPbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262871.
Persson, Kristin, & Project, Materials. Materials Data on ZnAsHPbO5 by Materials Project. United States. doi:10.17188/1262871.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnAsHPbO5 by Materials Project". United States. doi:10.17188/1262871. https://www.osti.gov/servlets/purl/1262871. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1262871,
title = {Materials Data on ZnAsHPbO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZnPbAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.48 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.78 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There is one shorter (1.72 Å) and three longer (1.74 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom.},
doi = {10.17188/1262871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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