Materials Data on CuBi3PbS6 by Materials Project
Abstract
CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.31 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.23 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four Bi3+ atoms. In the third S2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225857
- 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; CuBi3PbS6; Bi-Cu-Pb-S
- OSTI Identifier:
- 1704115
- DOI:
- https://doi.org/10.17188/1704115
Citation Formats
The Materials Project. Materials Data on CuBi3PbS6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1704115.
The Materials Project. Materials Data on CuBi3PbS6 by Materials Project. United States. doi:https://doi.org/10.17188/1704115
The Materials Project. 2020.
"Materials Data on CuBi3PbS6 by Materials Project". United States. doi:https://doi.org/10.17188/1704115. https://www.osti.gov/servlets/purl/1704115. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1704115,
title = {Materials Data on CuBi3PbS6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.31 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.23 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form distorted edge-sharing SBi4Pb square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms.},
doi = {10.17188/1704115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}