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Materials Data on La3BCCl3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1276103· OSTI ID:1276103
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.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1276103
Report Number(s):
mp-571135
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
B-C-Cl-La
La3BCCl3
crystal structure