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Title: Materials Data on K2ZnCr2(H2O5)2 by Materials Project

Abstract

K2Cr2Zn(H2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.33 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cr6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+,more » one Cr6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195983
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; K2ZnCr2(H2O5)2; Cr-H-K-O-Zn
OSTI Identifier:
1680376
DOI:
https://doi.org/10.17188/1680376

Citation Formats

The Materials Project. Materials Data on K2ZnCr2(H2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680376.
The Materials Project. Materials Data on K2ZnCr2(H2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680376
The Materials Project. 2020. "Materials Data on K2ZnCr2(H2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680376. https://www.osti.gov/servlets/purl/1680376. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680376,
title = {Materials Data on K2ZnCr2(H2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cr2Zn(H2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.33 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cr6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms.},
doi = {10.17188/1680376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}