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

Title: Materials Data on K2Cr2AsHO10 by Materials Project

Abstract

K2Cr2AsHO10 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.77–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CrO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) andmore » one longer (1.41 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Cr6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr6+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one As5+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744181
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; K2Cr2AsHO10; As-Cr-H-K-O
OSTI Identifier:
1288192
DOI:
https://doi.org/10.17188/1288192

Citation Formats

The Materials Project. Materials Data on K2Cr2AsHO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288192.
The Materials Project. Materials Data on K2Cr2AsHO10 by Materials Project. United States. doi:https://doi.org/10.17188/1288192
The Materials Project. 2020. "Materials Data on K2Cr2AsHO10 by Materials Project". United States. doi:https://doi.org/10.17188/1288192. https://www.osti.gov/servlets/purl/1288192. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288192,
title = {Materials Data on K2Cr2AsHO10 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cr2AsHO10 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.77–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CrO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Cr6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr6+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one As5+, and one H1+ atom.},
doi = {10.17188/1288192},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}