Materials Data on Sc2PbS4 by Materials Project
Abstract
Sc2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.57–2.66 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.05–3.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-22630
- 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; Sc2PbS4; Pb-S-Sc
- OSTI Identifier:
- 1183756
- DOI:
- https://doi.org/10.17188/1183756
Citation Formats
The Materials Project. Materials Data on Sc2PbS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1183756.
The Materials Project. Materials Data on Sc2PbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1183756
The Materials Project. 2020.
"Materials Data on Sc2PbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1183756. https://www.osti.gov/servlets/purl/1183756. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1183756,
title = {Materials Data on Sc2PbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.57–2.66 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.05–3.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1183756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}