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Title: Materials Data on K2Ga3CuSe6 by Materials Project

Abstract

K2CuGa3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.74 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. In themore » third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-10973
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; K2Ga3CuSe6; Cu-Ga-K-Se
OSTI Identifier:
1187493
DOI:
https://doi.org/10.17188/1187493

Citation Formats

The Materials Project. Materials Data on K2Ga3CuSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187493.
The Materials Project. Materials Data on K2Ga3CuSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1187493
The Materials Project. 2020. "Materials Data on K2Ga3CuSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1187493. https://www.osti.gov/servlets/purl/1187493. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1187493,
title = {Materials Data on K2Ga3CuSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuGa3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.74 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, one Cu1+, and two Ga3+ atoms.},
doi = {10.17188/1187493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}