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Title: Materials Data on K2Ge2Se5 by Materials Project

Abstract

K2Ge2Se5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.74 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.90 Å. In the third 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 3.33–3.92 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.41 Å. There are seven inequivalent Se2-more » sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to four K1+ and one Ge4+ atom to form distorted SeK4Ge trigonal bipyramids that share corners with three equivalent SeK3Ge tetrahedra and edges with two equivalent SeK4Ge trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and one Ge4+ atom to form distorted corner-sharing SeK3Ge tetrahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-29388
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; K2Ge2Se5; Ge-K-Se
OSTI Identifier:
1203764
DOI:
https://doi.org/10.17188/1203764

Citation Formats

The Materials Project. Materials Data on K2Ge2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203764.
The Materials Project. Materials Data on K2Ge2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1203764
The Materials Project. 2020. "Materials Data on K2Ge2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1203764. https://www.osti.gov/servlets/purl/1203764. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203764,
title = {Materials Data on K2Ge2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ge2Se5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.74 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.90 Å. In the third 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 3.33–3.92 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.41 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to four K1+ and one Ge4+ atom to form distorted SeK4Ge trigonal bipyramids that share corners with three equivalent SeK3Ge tetrahedra and edges with two equivalent SeK4Ge trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and one Ge4+ atom to form distorted corner-sharing SeK3Ge tetrahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom.},
doi = {10.17188/1203764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}