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Title: Materials Data on Ce5(C2Br)3 by Materials Project

Abstract

Ce5(C2Br)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine C2- and one Br1- atom. There are a spread of Ce–C bond distances ranging from 2.41–2.84 Å. The Ce–Br bond length is 3.42 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.43–2.69 Å. Both Ce–Br bond lengths are 3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.42–2.68 Å. There are two shorter (3.05 Å) and one longer (3.10 Å) Ce–Br bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.71 Å. There are two shorter (3.01 Å) and one longer (3.16 Å) Ce–Br bond lengths. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2-more » and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.41–2.68 Å. There are two shorter (3.04 Å) and one longer (3.16 Å) Ce–Br bond lengths. There are six inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.34 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.38 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five Ce3+ and one C2- atom to form distorted CCe5C octahedra that share corners with two equivalent BrCe5 square pyramids and edges with two equivalent CCe5C octahedra. In the sixth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded to five Ce3+ atoms to form distorted BrCe5 square pyramids that share corners with two equivalent CCe5C octahedra and edges with two equivalent BrCe5 square pyramids. The corner-sharing octahedral tilt angles are 79°.« less

Publication Date:
Other Number(s):
mp-1193043
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; Ce5(C2Br)3; Br-C-Ce
OSTI Identifier:
1681475
DOI:
https://doi.org/10.17188/1681475

Citation Formats

The Materials Project. Materials Data on Ce5(C2Br)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681475.
The Materials Project. Materials Data on Ce5(C2Br)3 by Materials Project. United States. doi:https://doi.org/10.17188/1681475
The Materials Project. 2019. "Materials Data on Ce5(C2Br)3 by Materials Project". United States. doi:https://doi.org/10.17188/1681475. https://www.osti.gov/servlets/purl/1681475. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1681475,
title = {Materials Data on Ce5(C2Br)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce5(C2Br)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine C2- and one Br1- atom. There are a spread of Ce–C bond distances ranging from 2.41–2.84 Å. The Ce–Br bond length is 3.42 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.43–2.69 Å. Both Ce–Br bond lengths are 3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.42–2.68 Å. There are two shorter (3.05 Å) and one longer (3.10 Å) Ce–Br bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.71 Å. There are two shorter (3.01 Å) and one longer (3.16 Å) Ce–Br bond lengths. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.41–2.68 Å. There are two shorter (3.04 Å) and one longer (3.16 Å) Ce–Br bond lengths. There are six inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.34 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.38 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five Ce3+ and one C2- atom to form distorted CCe5C octahedra that share corners with two equivalent BrCe5 square pyramids and edges with two equivalent CCe5C octahedra. In the sixth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded to five Ce3+ atoms to form distorted BrCe5 square pyramids that share corners with two equivalent CCe5C octahedra and edges with two equivalent BrCe5 square pyramids. The corner-sharing octahedral tilt angles are 79°.},
doi = {10.17188/1681475},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}