U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(YS2)2 by Materials Project
Abstract
BaY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.40 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.71–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form amore »
- Publication Date:
- Other Number(s):
- mp-29036
- 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(YS2)2; Ba-S-Y; crystal structure
- OSTI Identifier:
- 1203119
- DOI:
- https://doi.org/10.17188/1203119
Citation Formats
Materials Data on Ba(YS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203119.
Materials Data on Ba(YS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1203119
2020.
"Materials Data on Ba(YS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1203119. https://www.osti.gov/servlets/purl/1203119. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1203119,
title = {Materials Data on Ba(YS2)2 by Materials Project},
abstractNote = {BaY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.40 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.71–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms.},
doi = {10.17188/1203119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}