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Title: Materials Data on CeB4H2ClO8 by Materials Project

Abstract

CeB4H2O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.81 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ce–Cl bond lengths. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 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 bondmore » length is 0.98 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+, one B3+, and one H1+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203793
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; CeB4H2ClO8; B-Ce-Cl-H-O
OSTI Identifier:
1693285
DOI:
https://doi.org/10.17188/1693285

Citation Formats

The Materials Project. Materials Data on CeB4H2ClO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1693285.
The Materials Project. Materials Data on CeB4H2ClO8 by Materials Project. United States. doi:https://doi.org/10.17188/1693285
The Materials Project. 2019. "Materials Data on CeB4H2ClO8 by Materials Project". United States. doi:https://doi.org/10.17188/1693285. https://www.osti.gov/servlets/purl/1693285. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1693285,
title = {Materials Data on CeB4H2ClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {CeB4H2O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.81 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ce–Cl bond lengths. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 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 0.98 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+, one B3+, and one H1+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ atoms.},
doi = {10.17188/1693285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}