U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Yb2SnS5 by Materials Project
Abstract
Yb2SnS5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. Sn4+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sn–S bond distances ranging from 2.45–2.87 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Sn4+ atoms to form SYb2Sn4 octahedra that share edges with two equivalent SYb2Sn4 octahedra and edges with four equivalent SYb4Sn trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sn4+ atom to form distorted SYb4Sn trigonal bipyramids that share edges with two equivalent SYb2Sn4more »
- Publication Date:
- Other Number(s):
- mp-1216061
- 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; crystal structure; S-Sn-Yb; Yb2SnS5
- OSTI Identifier:
- 1672850
- DOI:
- https://doi.org/10.17188/1672850
Citation Formats
Materials Data on Yb2SnS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672850.
Materials Data on Yb2SnS5 by Materials Project. United States. doi:https://doi.org/10.17188/1672850
2020.
"Materials Data on Yb2SnS5 by Materials Project". United States. doi:https://doi.org/10.17188/1672850. https://www.osti.gov/servlets/purl/1672850. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1672850,
title = {Materials Data on Yb2SnS5 by Materials Project},
abstractNote = {Yb2SnS5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. Sn4+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sn–S bond distances ranging from 2.45–2.87 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Sn4+ atoms to form SYb2Sn4 octahedra that share edges with two equivalent SYb2Sn4 octahedra and edges with four equivalent SYb4Sn trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sn4+ atom to form distorted SYb4Sn trigonal bipyramids that share edges with two equivalent SYb2Sn4 octahedra and edges with two equivalent SYb4Sn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S2- atoms.},
doi = {10.17188/1672850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}