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Title: Materials Data on La10(B3C4)3 by Materials Project

Abstract

La10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.61–3.03 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.66–3.08 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.76–2.98 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the second B+1.67+ site, B+1.67+ is bonded in a bentmore » 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two C+3.75- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two B+1.67+ atoms. In the third C+3.75- site, C+3.75- is bonded to five La3+ and one B+1.67+ atom to form a mixture of distorted edge and corner-sharing CLa5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the fourth C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five La3+ and one C+3.75- atom to form a mixture of edge and corner-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five La3+, one B+1.67+, and one C+3.75- atom.« less

Publication Date:
Other Number(s):
mp-570357
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; La10(B3C4)3; B-C-La
OSTI Identifier:
1275652
DOI:
10.17188/1275652

Citation Formats

The Materials Project. Materials Data on La10(B3C4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275652.
The Materials Project. Materials Data on La10(B3C4)3 by Materials Project. United States. doi:10.17188/1275652.
The Materials Project. 2020. "Materials Data on La10(B3C4)3 by Materials Project". United States. doi:10.17188/1275652. https://www.osti.gov/servlets/purl/1275652. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275652,
title = {Materials Data on La10(B3C4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {La10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.61–3.03 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.66–3.08 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.76–2.98 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the second B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two C+3.75- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two B+1.67+ atoms. In the third C+3.75- site, C+3.75- is bonded to five La3+ and one B+1.67+ atom to form a mixture of distorted edge and corner-sharing CLa5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the fourth C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five La3+ and one C+3.75- atom to form a mixture of edge and corner-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five La3+, one B+1.67+, and one C+3.75- atom.},
doi = {10.17188/1275652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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