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Title: Materials Data on Ca(TmTe2)2 by Materials Project

Abstract

Ca(TmTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent TmTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.14 Å) and four longer (3.19 Å) Ca–Te bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.00 Å) and four longer (3.07 Å) Tm–Te bond lengths. In the second Tm3+ site, Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six TmTe6 octahedra. There are four shorter (3.07 Å) and two longer (3.09 Å) Tm–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form a mixture ofmore » corner and edge-sharing TeCa2Tm3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Tm3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227395
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(TmTe2)2; Ca-Te-Tm
OSTI Identifier:
1698963
DOI:
https://doi.org/10.17188/1698963

Citation Formats

The Materials Project. Materials Data on Ca(TmTe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698963.
The Materials Project. Materials Data on Ca(TmTe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698963
The Materials Project. 2020. "Materials Data on Ca(TmTe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698963. https://www.osti.gov/servlets/purl/1698963. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1698963,
title = {Materials Data on Ca(TmTe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(TmTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent TmTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.14 Å) and four longer (3.19 Å) Ca–Te bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.00 Å) and four longer (3.07 Å) Tm–Te bond lengths. In the second Tm3+ site, Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six TmTe6 octahedra. There are four shorter (3.07 Å) and two longer (3.09 Å) Tm–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form a mixture of corner and edge-sharing TeCa2Tm3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Tm3+ atoms.},
doi = {10.17188/1698963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}