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Title: Materials Data on La3C3Cl2 by Materials Project

Abstract

La3C3Cl2 crystallizes in the monoclinic P2_1/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 four C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.45–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.14–3.22 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.94–3.27 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.92 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.31 Å. There are three inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded in a 6-coordinate geometry to five La3+ and one C+2.33- atom. The C–C bond length is 1.36 Å. In the second C+2.33- site, C+2.33- is bonded to five La3+ and one C+2.33- atom to form a mixture ofmore » distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 66°. In the third C+2.33- site, C+2.33- is bonded in a 6-coordinate geometry to five La3+ and one C+2.33- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.« less

Publication Date:
Other Number(s):
mp-570942
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; La3C3Cl2; C-Cl-La
OSTI Identifier:
1276012
DOI:
https://doi.org/10.17188/1276012

Citation Formats

The Materials Project. Materials Data on La3C3Cl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276012.
The Materials Project. Materials Data on La3C3Cl2 by Materials Project. United States. doi:https://doi.org/10.17188/1276012
The Materials Project. 2020. "Materials Data on La3C3Cl2 by Materials Project". United States. doi:https://doi.org/10.17188/1276012. https://www.osti.gov/servlets/purl/1276012. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1276012,
title = {Materials Data on La3C3Cl2 by Materials Project},
author = {The Materials Project},
abstractNote = {La3C3Cl2 crystallizes in the monoclinic P2_1/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 four C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.45–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.14–3.22 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.94–3.27 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.33- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.92 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.31 Å. There are three inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded in a 6-coordinate geometry to five La3+ and one C+2.33- atom. The C–C bond length is 1.36 Å. In the second C+2.33- site, C+2.33- is bonded to five La3+ and one C+2.33- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 66°. In the third C+2.33- site, C+2.33- is bonded in a 6-coordinate geometry to five La3+ and one C+2.33- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.},
doi = {10.17188/1276012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}