DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on La8C8Cl5 by Materials Project

Abstract

La8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.75 Å. There are one shorter (3.10 Å) and one longer (3.25 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.83 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.24 Å. In the third La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.99–3.29 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.02 Å. There are two shorter (3.09 Å) and one longer (3.30 Å) La–Cl bond lengths. There are four inequivalent C+2.38-more » sites. In the first C+2.38- site, C+2.38- is bonded to five La3+ and one C+2.38- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å. In the second C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. 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 distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four La3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-568190
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La8C8Cl5; C-Cl-La
OSTI Identifier:
1274290
DOI:
https://doi.org/10.17188/1274290

Citation Formats

The Materials Project. Materials Data on La8C8Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274290.
The Materials Project. Materials Data on La8C8Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1274290
The Materials Project. 2020. "Materials Data on La8C8Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1274290. https://www.osti.gov/servlets/purl/1274290. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274290,
title = {Materials Data on La8C8Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {La8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.75 Å. There are one shorter (3.10 Å) and one longer (3.25 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.83 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.24 Å. In the third La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.99–3.29 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.02 Å. There are two shorter (3.09 Å) and one longer (3.30 Å) La–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded to five La3+ and one C+2.38- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å. In the second C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. 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 distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four La3+ atoms.},
doi = {10.17188/1274290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}