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Title: Materials Data on Ce6B2(CBr)3 by Materials Project

Abstract

Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ce+3.17+ sites. In the first Ce+3.17+ site, Ce+3.17+ is bonded to three C+3.33- and three Br1- atoms to form a mixture of distorted corner and edge-sharing CeC3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.35 Å) and two longer (2.54 Å) Ce–C bond lengths. There are two shorter (3.16 Å) and one longer (3.17 Å) Ce–Br bond lengths. In the second Ce+3.17+ site, Ce+3.17+ is bonded in a 9-coordinate geometry to four equivalent B3-, two equivalent C+3.33-, and three Br1- atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Ce–B bond lengths. Both Ce–C bond lengths are 2.55 Å. There are two shorter (3.24 Å) and one longer (3.30 Å) Ce–Br bond lengths. In the third Ce+3.17+ site, Ce+3.17+ is bonded in a 7-coordinate geometry to two equivalent B3-, three C+3.33-, and two equivalent Br1- atoms. Both Ce–B bond lengths are 2.86 Å. There are two shorter (2.57 Å) and one longer (2.59 Å) Ce–C bond lengths. Both Ce–Br bond lengths are 3.16 Å. B3- is bonded in a distorted single-bond geometry to six Ce+3.17+ andmore » one C+3.33- atom. The B–C bond length is 1.53 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Ce+3.17+ and one B3- atom to form distorted edge-sharing CCe5B octahedra. In the second C+3.33- site, C+3.33- is bonded to six Ce+3.17+ atoms to form edge-sharing CCe6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.17+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.17+ atoms.« less

Publication Date:
Other Number(s):
mp-570060
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ce6B2(CBr)3; B-Br-C-Ce
OSTI Identifier:
1275448
DOI:
10.17188/1275448

Citation Formats

The Materials Project. Materials Data on Ce6B2(CBr)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275448.
The Materials Project. Materials Data on Ce6B2(CBr)3 by Materials Project. United States. doi:10.17188/1275448.
The Materials Project. 2020. "Materials Data on Ce6B2(CBr)3 by Materials Project". United States. doi:10.17188/1275448. https://www.osti.gov/servlets/purl/1275448. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275448,
title = {Materials Data on Ce6B2(CBr)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ce+3.17+ sites. In the first Ce+3.17+ site, Ce+3.17+ is bonded to three C+3.33- and three Br1- atoms to form a mixture of distorted corner and edge-sharing CeC3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.35 Å) and two longer (2.54 Å) Ce–C bond lengths. There are two shorter (3.16 Å) and one longer (3.17 Å) Ce–Br bond lengths. In the second Ce+3.17+ site, Ce+3.17+ is bonded in a 9-coordinate geometry to four equivalent B3-, two equivalent C+3.33-, and three Br1- atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Ce–B bond lengths. Both Ce–C bond lengths are 2.55 Å. There are two shorter (3.24 Å) and one longer (3.30 Å) Ce–Br bond lengths. In the third Ce+3.17+ site, Ce+3.17+ is bonded in a 7-coordinate geometry to two equivalent B3-, three C+3.33-, and two equivalent Br1- atoms. Both Ce–B bond lengths are 2.86 Å. There are two shorter (2.57 Å) and one longer (2.59 Å) Ce–C bond lengths. Both Ce–Br bond lengths are 3.16 Å. B3- is bonded in a distorted single-bond geometry to six Ce+3.17+ and one C+3.33- atom. The B–C bond length is 1.53 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Ce+3.17+ and one B3- atom to form distorted edge-sharing CCe5B octahedra. In the second C+3.33- site, C+3.33- is bonded to six Ce+3.17+ atoms to form edge-sharing CCe6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.17+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.17+ atoms.},
doi = {10.17188/1275448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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