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Title: Materials Data on KBiH10C4O13 by Materials Project

Abstract

KC4BiH6O11(H2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen water molecules and one KC4BiH6O11 framework. In the KC4BiH6O11 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are three shorter (2.78 Å) and four longer (2.82 Å) K–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.46–2.51 Å. There are three 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–Omore » bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-698353
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; KBiH10C4O13; Bi-C-H-K-O
OSTI Identifier:
1285328
DOI:
https://doi.org/10.17188/1285328

Citation Formats

The Materials Project. Materials Data on KBiH10C4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285328.
The Materials Project. Materials Data on KBiH10C4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1285328
The Materials Project. 2020. "Materials Data on KBiH10C4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1285328. https://www.osti.gov/servlets/purl/1285328. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1285328,
title = {Materials Data on KBiH10C4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {KC4BiH6O11(H2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen water molecules and one KC4BiH6O11 framework. In the KC4BiH6O11 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are three shorter (2.78 Å) and four longer (2.82 Å) K–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.46–2.51 Å. There are three 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 0.98 Å. In the third 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.},
doi = {10.17188/1285328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}