U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-510279
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; ZnAsHPbO5; As-H-O-Pb-Zn
- OSTI Identifier:
- 1262871
- DOI:
- https://doi.org/10.17188/1262871
Citation Formats
The Materials Project. Materials Data on ZnAsHPbO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262871.
The Materials Project. Materials Data on ZnAsHPbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1262871
The Materials Project. 2020.
"Materials Data on ZnAsHPbO5 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}