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Title: Materials Data on K3CrH3(CO2)6 by Materials Project

Abstract

K3CrH3(CO2)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.62 Å) and one longer (2.92 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.07 Å. Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometrymore » to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr2+, and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr2+, and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212447
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; K3CrH3(CO2)6; C-Cr-H-K-O
OSTI Identifier:
1654904
DOI:
https://doi.org/10.17188/1654904

Citation Formats

The Materials Project. Materials Data on K3CrH3(CO2)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654904.
The Materials Project. Materials Data on K3CrH3(CO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1654904
The Materials Project. 2019. "Materials Data on K3CrH3(CO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1654904. https://www.osti.gov/servlets/purl/1654904. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654904,
title = {Materials Data on K3CrH3(CO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3CrH3(CO2)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.62 Å) and one longer (2.92 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.07 Å. Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr2+, and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr2+, and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.67+ atom.},
doi = {10.17188/1654904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}