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Title: Materials Data on KGaAs2O7 by Materials Project

Abstract

KGaAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.26 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°.more » There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ga3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ga3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-557918
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; KGaAs2O7; As-Ga-K-O
OSTI Identifier:
1270080
DOI:
https://doi.org/10.17188/1270080

Citation Formats

The Materials Project. Materials Data on KGaAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270080.
The Materials Project. Materials Data on KGaAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270080
The Materials Project. 2020. "Materials Data on KGaAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270080. https://www.osti.gov/servlets/purl/1270080. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270080,
title = {Materials Data on KGaAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {KGaAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.26 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ga3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ga3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one As5+ atom.},
doi = {10.17188/1270080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}