Materials Data on CuAsPb2SO9 by Materials Project
Abstract
CuPb2AsSO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.58 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.01 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.84 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.49 Å) and two longer (1.52 Å) S–O bond length. There are sevenmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213421
- 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; CuAsPb2SO9; As-Cu-O-Pb-S
- OSTI Identifier:
- 1731275
- DOI:
- https://doi.org/10.17188/1731275
Citation Formats
The Materials Project. Materials Data on CuAsPb2SO9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1731275.
The Materials Project. Materials Data on CuAsPb2SO9 by Materials Project. United States. doi:https://doi.org/10.17188/1731275
The Materials Project. 2019.
"Materials Data on CuAsPb2SO9 by Materials Project". United States. doi:https://doi.org/10.17188/1731275. https://www.osti.gov/servlets/purl/1731275. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731275,
title = {Materials Data on CuAsPb2SO9 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPb2AsSO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.58 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.01 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.84 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.49 Å) and two longer (1.52 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two Pb3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu1+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one S6+ atom.},
doi = {10.17188/1731275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}