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Title: Materials Data on La3BCCl3 by Materials Project

Abstract

La3BCCl3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are two shorter (2.86 Å) and one longer (2.95 Å) La–B bond lengths. Both La–C bond lengths are 2.65 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.13 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) La–B bond lengths. Both La–C bond lengths are 2.61 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The La–C bond length is 2.46 Å. There are a spread of La–Cl bond distances ranging from 2.92–3.42 Å. B3- is bonded in a single-bond geometry to six La3+ and one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded to five La3+ and one B3-more » atom to form distorted edge-sharing CLa5B octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.« less

Publication Date:
Other Number(s):
mp-571135
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; La3BCCl3; B-C-Cl-La
OSTI Identifier:
1276103
DOI:
https://doi.org/10.17188/1276103

Citation Formats

The Materials Project. Materials Data on La3BCCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276103.
The Materials Project. Materials Data on La3BCCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1276103
The Materials Project. 2020. "Materials Data on La3BCCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1276103. https://www.osti.gov/servlets/purl/1276103. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276103,
title = {Materials Data on La3BCCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {La3BCCl3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are two shorter (2.86 Å) and one longer (2.95 Å) La–B bond lengths. Both La–C bond lengths are 2.65 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.13 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent B3-, two equivalent C3-, and four Cl1- atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) La–B bond lengths. Both La–C bond lengths are 2.61 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The La–C bond length is 2.46 Å. There are a spread of La–Cl bond distances ranging from 2.92–3.42 Å. B3- is bonded in a single-bond geometry to six La3+ and one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded to five La3+ and one B3- atom to form distorted edge-sharing CLa5B octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.},
doi = {10.17188/1276103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}