skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K(GeSe2)2 by Materials Project

Abstract

K(GeSe2)2 crystallizes in the monoclinic P2_1/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 3.38–3.95 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 3.37–3.98 Å. There are four inequivalent Ge+3.50+ sites. In the first Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.47 Å. In the second Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.47 Å. In the third Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.46 Å. In the fourth Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.63 Å)more » and two longer (2.64 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three K1+ and two Ge+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Ge+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Ge+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-639900
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; K(GeSe2)2; Ge-K-Se
OSTI Identifier:
1279875
DOI:
10.17188/1279875

Citation Formats

The Materials Project. Materials Data on K(GeSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279875.
The Materials Project. Materials Data on K(GeSe2)2 by Materials Project. United States. doi:10.17188/1279875.
The Materials Project. 2020. "Materials Data on K(GeSe2)2 by Materials Project". United States. doi:10.17188/1279875. https://www.osti.gov/servlets/purl/1279875. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1279875,
title = {Materials Data on K(GeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K(GeSe2)2 crystallizes in the monoclinic P2_1/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 3.38–3.95 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 3.37–3.98 Å. There are four inequivalent Ge+3.50+ sites. In the first Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.47 Å. In the second Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.47 Å. In the third Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.46 Å. In the fourth Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three K1+ and two Ge+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Ge+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Ge+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms.},
doi = {10.17188/1279875},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: