U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(TmS2)2 by Materials Project
Abstract
Ca(TmS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with five TmS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Ca–S bond distances ranging from 2.87–3.00 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six TmS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.68–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four TmS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–Smore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194132
- 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; Ca(TmS2)2; Ca-S-Tm
- OSTI Identifier:
- 1749056
- DOI:
- https://doi.org/10.17188/1749056
Citation Formats
The Materials Project. Materials Data on Ca(TmS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749056.
The Materials Project. Materials Data on Ca(TmS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749056
The Materials Project. 2020.
"Materials Data on Ca(TmS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749056. https://www.osti.gov/servlets/purl/1749056. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1749056,
title = {Materials Data on Ca(TmS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(TmS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with five TmS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Ca–S bond distances ranging from 2.87–3.00 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six TmS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.68–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four TmS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.67–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form SCa2Tm3 square pyramids that share corners with two equivalent SCa3Tm2 square pyramids, corners with two equivalent SCa2Tm3 trigonal bipyramids, edges with five SCa2Tm3 square pyramids, and edges with three equivalent SCa2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SCa3Tm2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms.},
doi = {10.17188/1749056},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}