Materials Data on ZrPbS3 by Materials Project
Abstract
ZrPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.62 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Zr4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Zr4+ and four equivalent Pb2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-20244
- 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; ZrPbS3; Pb-S-Zr
- OSTI Identifier:
- 1195376
- DOI:
- https://doi.org/10.17188/1195376
Citation Formats
The Materials Project. Materials Data on ZrPbS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1195376.
The Materials Project. Materials Data on ZrPbS3 by Materials Project. United States. doi:https://doi.org/10.17188/1195376
The Materials Project. 2020.
"Materials Data on ZrPbS3 by Materials Project". United States. doi:https://doi.org/10.17188/1195376. https://www.osti.gov/servlets/purl/1195376. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1195376,
title = {Materials Data on ZrPbS3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.62 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Zr4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Zr4+ and four equivalent Pb2+ atoms.},
doi = {10.17188/1195376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}