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Title: Materials Data on La11C11Cl7 by Materials Project

Abstract

La11C11Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.82 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.31 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- 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 2.98–3.30 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–3.02 Å. There are a spread of La–Cl bond distances ranging from 3.08–3.30 Å. In the fifth La3+ site, La3+ is bondedmore » in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.85 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.31 Å. In the sixth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.79 Å. There are a spread of La–Cl bond distances ranging from 2.94–3.25 Å. In the seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.76 Å. There are one shorter (3.10 Å) and one longer (3.28 Å) La–Cl bond lengths. In the eighth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.81 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.25 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–2.95 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) La–Cl bond lengths. In the tenth La3+ site, La3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.45–2.77 Å. There are a spread of La–Cl bond distances ranging from 3.11–3.50 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.02 Å. There are a spread of La–Cl bond distances ranging from 3.06–3.30 Å. There are eleven inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the second C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the seventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.35 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the tenth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- 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 eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. There are seven 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 distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.« less

Publication Date:
Other Number(s):
mp-571523
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; La11C11Cl7; C-Cl-La
OSTI Identifier:
1276303
DOI:
10.17188/1276303

Citation Formats

The Materials Project. Materials Data on La11C11Cl7 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1276303.
The Materials Project. Materials Data on La11C11Cl7 by Materials Project. United States. doi:10.17188/1276303.
The Materials Project. 2016. "Materials Data on La11C11Cl7 by Materials Project". United States. doi:10.17188/1276303. https://www.osti.gov/servlets/purl/1276303. Pub date:Sat Jul 30 00:00:00 EDT 2016
@article{osti_1276303,
title = {Materials Data on La11C11Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {La11C11Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.82 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.31 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- 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 2.98–3.30 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–3.02 Å. There are a spread of La–Cl bond distances ranging from 3.08–3.30 Å. In the fifth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.85 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.31 Å. In the sixth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.79 Å. There are a spread of La–Cl bond distances ranging from 2.94–3.25 Å. In the seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.76 Å. There are one shorter (3.10 Å) and one longer (3.28 Å) La–Cl bond lengths. In the eighth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.81 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.25 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–2.95 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) La–Cl bond lengths. In the tenth La3+ site, La3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.45–2.77 Å. There are a spread of La–Cl bond distances ranging from 3.11–3.50 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.02 Å. There are a spread of La–Cl bond distances ranging from 3.06–3.30 Å. There are eleven inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the second C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the seventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.35 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the tenth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- 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 eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. There are seven 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 distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.},
doi = {10.17188/1276303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {7}
}

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