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Title: Materials Data on Ca(Ga3Te5)2 by Materials Project

Abstract

Ca(Ga3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.37 Å. In the second Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.36 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the secondmore » Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675750
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(Ga3Te5)2; Ca-Ga-Te
OSTI Identifier:
1282826
DOI:
https://doi.org/10.17188/1282826

Citation Formats

The Materials Project. Materials Data on Ca(Ga3Te5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282826.
The Materials Project. Materials Data on Ca(Ga3Te5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282826
The Materials Project. 2020. "Materials Data on Ca(Ga3Te5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282826. https://www.osti.gov/servlets/purl/1282826. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282826,
title = {Materials Data on Ca(Ga3Te5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(Ga3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.37 Å. In the second Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.36 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms.},
doi = {10.17188/1282826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}