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Title: Materials Data on Ca(TmS2)2 by Materials Project

Abstract

Ca(TmS2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.22 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Tm3+ atoms to form distorted SCa2Tm2 tetrahedra that share corners with two equivalent SCaTm4 square pyramids, corners with two equivalent SCa2Tm2 tetrahedra, corners with ten SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, and edges with two SCa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ andmore » three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with two equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, edges with three equivalent SCaTm4 square pyramids, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with six equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, an edgeedge with one SCaTm4 square pyramid, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Ca2+ and four Tm3+ atoms to form distorted SCaTm4 square pyramids that share corners with two equivalent SCa2Tm2 tetrahedra, corners with eight SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, edges with two equivalent SCa2Tm2 tetrahedra, and edges with four SCa2Tm3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1214092
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(TmS2)2; Ca-S-Tm
OSTI Identifier:
1678629
DOI:
https://doi.org/10.17188/1678629

Citation Formats

The Materials Project. Materials Data on Ca(TmS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678629.
The Materials Project. Materials Data on Ca(TmS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1678629
The Materials Project. 2020. "Materials Data on Ca(TmS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1678629. https://www.osti.gov/servlets/purl/1678629. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678629,
title = {Materials Data on Ca(TmS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(TmS2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.22 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Tm3+ atoms to form distorted SCa2Tm2 tetrahedra that share corners with two equivalent SCaTm4 square pyramids, corners with two equivalent SCa2Tm2 tetrahedra, corners with ten SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, and edges with two SCa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with two equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, edges with three equivalent SCaTm4 square pyramids, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form distorted SCa2Tm3 trigonal bipyramids that share corners with six equivalent SCaTm4 square pyramids, corners with five equivalent SCa2Tm2 tetrahedra, corners with two equivalent SCa2Tm3 trigonal bipyramids, an edgeedge with one SCaTm4 square pyramid, an edgeedge with one SCa2Tm2 tetrahedra, and edges with five SCa2Tm3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Ca2+ and four Tm3+ atoms to form distorted SCaTm4 square pyramids that share corners with two equivalent SCa2Tm2 tetrahedra, corners with eight SCa2Tm3 trigonal bipyramids, edges with two equivalent SCaTm4 square pyramids, edges with two equivalent SCa2Tm2 tetrahedra, and edges with four SCa2Tm3 trigonal bipyramids.},
doi = {10.17188/1678629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}