U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2CdS3 by Materials Project
Abstract
Ba2CdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, edges with two equivalent BaS7 pentagonal bipyramids, edges with four equivalent CdS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and edges with four equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the second S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharingmore »
- Publication Date:
- Other Number(s):
- mp-18309
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Cd-S; Ba2CdS3; crystal structure
- OSTI Identifier:
- 1193046
- DOI:
- https://doi.org/10.17188/1193046
Citation Formats
Materials Data on Ba2CdS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193046.
Materials Data on Ba2CdS3 by Materials Project. United States. doi:https://doi.org/10.17188/1193046
2020.
"Materials Data on Ba2CdS3 by Materials Project". United States. doi:https://doi.org/10.17188/1193046. https://www.osti.gov/servlets/purl/1193046. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1193046,
title = {Materials Data on Ba2CdS3 by Materials Project},
abstractNote = {Ba2CdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, edges with two equivalent BaS7 pentagonal bipyramids, edges with four equivalent CdS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and edges with four equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the second S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the third S2- site, S2- is bonded to five Ba2+ and one Cd2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa5Cd octahedra. The corner-sharing octahedra tilt angles range from 22–56°.},
doi = {10.17188/1193046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}