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Title: Materials Data on La3CBr5 by Materials Project

Abstract

La3CBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one C4- and six Br1- atoms. The La–C bond length is 2.31 Å. There are a spread of La–Br bond distances ranging from 2.99–3.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C4- and seven Br1- atoms. The La–C bond length is 2.32 Å. There are a spread of La–Br bond distances ranging from 3.16–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent C4- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.16–3.47 Å. C4- is bonded to four La3+ atoms to form CLa4 tetrahedra that share corners with five BrLa4 tetrahedra and an edgeedge with one CLa4 tetrahedra. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with six equivalent CLa4 tetrahedra and an edgeedge withmore » one BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded to four La3+ atoms to form BrLa4 tetrahedra that share corners with four equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms.« less

Publication Date:
Other Number(s):
mp-568484
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; La3CBr5; Br-C-La
OSTI Identifier:
1274457
DOI:
10.17188/1274457

Citation Formats

The Materials Project. Materials Data on La3CBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274457.
The Materials Project. Materials Data on La3CBr5 by Materials Project. United States. doi:10.17188/1274457.
The Materials Project. 2020. "Materials Data on La3CBr5 by Materials Project". United States. doi:10.17188/1274457. https://www.osti.gov/servlets/purl/1274457. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274457,
title = {Materials Data on La3CBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {La3CBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one C4- and six Br1- atoms. The La–C bond length is 2.31 Å. There are a spread of La–Br bond distances ranging from 2.99–3.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C4- and seven Br1- atoms. The La–C bond length is 2.32 Å. There are a spread of La–Br bond distances ranging from 3.16–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent C4- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.16–3.47 Å. C4- is bonded to four La3+ atoms to form CLa4 tetrahedra that share corners with five BrLa4 tetrahedra and an edgeedge with one CLa4 tetrahedra. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with six equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded to four La3+ atoms to form BrLa4 tetrahedra that share corners with four equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms.},
doi = {10.17188/1274457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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