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Title: Materials Data on Ca9B2(CCl2)4 by Materials Project

Abstract

Ca9B2(CCl2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent C4- and four Cl1- atoms. All Ca–C bond lengths are 2.88 Å. There are two shorter (2.85 Å) and two longer (3.45 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two equivalent C4- and six Cl1- atoms. Both Ca–C bond lengths are 2.68 Å. There are a spread of Ca–Cl bond distances ranging from 2.77–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. There are one shorter (2.48 Å) and one longer (2.54 Å) Ca–C bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–3.01 Å. In the fourth Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 9–92°. Both Ca–C bond lengths are 2.51 Å.more » There are a spread of Ca–Cl bond distances ranging from 2.73–3.07 Å. B3+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. C4- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to six Ca2+ atoms. In the third Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-569892
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; Ca9B2(CCl2)4; B-C-Ca-Cl
OSTI Identifier:
1275322
DOI:
10.17188/1275322

Citation Formats

The Materials Project. Materials Data on Ca9B2(CCl2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275322.
The Materials Project. Materials Data on Ca9B2(CCl2)4 by Materials Project. United States. doi:10.17188/1275322.
The Materials Project. 2020. "Materials Data on Ca9B2(CCl2)4 by Materials Project". United States. doi:10.17188/1275322. https://www.osti.gov/servlets/purl/1275322. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1275322,
title = {Materials Data on Ca9B2(CCl2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca9B2(CCl2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent C4- and four Cl1- atoms. All Ca–C bond lengths are 2.88 Å. There are two shorter (2.85 Å) and two longer (3.45 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two equivalent C4- and six Cl1- atoms. Both Ca–C bond lengths are 2.68 Å. There are a spread of Ca–Cl bond distances ranging from 2.77–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. There are one shorter (2.48 Å) and one longer (2.54 Å) Ca–C bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–3.01 Å. In the fourth Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 9–92°. Both Ca–C bond lengths are 2.51 Å. There are a spread of Ca–Cl bond distances ranging from 2.73–3.07 Å. B3+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. C4- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to six Ca2+ atoms. In the third Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.},
doi = {10.17188/1275322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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