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Title: Materials Data on Ca3BCBr2N by Materials Project

Abstract

Ca3BCNBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Br1- atoms to form distorted CaC2Br4 octahedra that share corners with seven CaC2Br3N octahedra, edges with seven CaC2Br4 octahedra, and a faceface with one CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 1–80°. Both Ca–C bond lengths are 2.58 Å. There are a spread of Ca–Br bond distances ranging from 2.95–3.12 Å. In the second Ca2+ site, Ca2+ is bonded to one C4-, two equivalent N3-, and three equivalent Br1- atoms to form distorted CaCBr3N2 octahedra that share corners with four CaC2Br4 octahedra and edges with eight CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 4–94°. The Ca–C bond length is 2.59 Å. Both Ca–N bond lengths are 2.42 Å. There are one shorter (3.06 Å) and two longer (3.09 Å) Ca–Br bond lengths. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4-, one N3-, and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 1–94°. Both Ca–C bond lengthsmore » are 2.61 Å. The Ca–N bond length is 2.41 Å. There are two shorter (2.99 Å) and one longer (3.22 Å) Ca–Br bond lengths. B3+ is bonded in a linear geometry to one C4- and one N3- atom. The B–C bond length is 1.46 Å. The B–N bond length is 1.37 Å. C4- is bonded to five Ca2+ and one B3+ atom to form distorted CCa5B octahedra that share a cornercorner with one NCa3B tetrahedra, corners with nine BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, edges with two equivalent NCa3B tetrahedra, and edges with four BrCa5 trigonal bipyramids. N3- is bonded to three Ca2+ and one B3+ atom to form distorted NCa3B tetrahedra that share a cornercorner with one CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, corners with seven BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, and an edgeedge with one BrCa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ca2+ atoms to form distorted BrCa5 trigonal bipyramids that share corners with six equivalent CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, a cornercorner with one BrCa5 trigonal bipyramid, edges with two equivalent CCa5B octahedra, and edges with six BrCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–62°. In the second Br1- site, Br1- is bonded to five Ca2+ atoms to form distorted BrCa5 trigonal bipyramids that share corners with three equivalent CCa5B octahedra, corners with five equivalent NCa3B tetrahedra, corners with three BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, an edgeedge with one NCa3B tetrahedra, and edges with four BrCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–75°.« less

Publication Date:
Other Number(s):
mp-1214049
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; Ca3BCBr2N; B-Br-C-Ca-N
OSTI Identifier:
1655719
DOI:
https://doi.org/10.17188/1655719

Citation Formats

The Materials Project. Materials Data on Ca3BCBr2N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655719.
The Materials Project. Materials Data on Ca3BCBr2N by Materials Project. United States. doi:https://doi.org/10.17188/1655719
The Materials Project. 2020. "Materials Data on Ca3BCBr2N by Materials Project". United States. doi:https://doi.org/10.17188/1655719. https://www.osti.gov/servlets/purl/1655719. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1655719,
title = {Materials Data on Ca3BCBr2N by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3BCNBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Br1- atoms to form distorted CaC2Br4 octahedra that share corners with seven CaC2Br3N octahedra, edges with seven CaC2Br4 octahedra, and a faceface with one CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 1–80°. Both Ca–C bond lengths are 2.58 Å. There are a spread of Ca–Br bond distances ranging from 2.95–3.12 Å. In the second Ca2+ site, Ca2+ is bonded to one C4-, two equivalent N3-, and three equivalent Br1- atoms to form distorted CaCBr3N2 octahedra that share corners with four CaC2Br4 octahedra and edges with eight CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 4–94°. The Ca–C bond length is 2.59 Å. Both Ca–N bond lengths are 2.42 Å. There are one shorter (3.06 Å) and two longer (3.09 Å) Ca–Br bond lengths. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4-, one N3-, and three Br1- atoms to form a mixture of distorted corner, edge, and face-sharing CaC2Br3N octahedra. The corner-sharing octahedra tilt angles range from 1–94°. Both Ca–C bond lengths are 2.61 Å. The Ca–N bond length is 2.41 Å. There are two shorter (2.99 Å) and one longer (3.22 Å) Ca–Br bond lengths. B3+ is bonded in a linear geometry to one C4- and one N3- atom. The B–C bond length is 1.46 Å. The B–N bond length is 1.37 Å. C4- is bonded to five Ca2+ and one B3+ atom to form distorted CCa5B octahedra that share a cornercorner with one NCa3B tetrahedra, corners with nine BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, edges with two equivalent NCa3B tetrahedra, and edges with four BrCa5 trigonal bipyramids. N3- is bonded to three Ca2+ and one B3+ atom to form distorted NCa3B tetrahedra that share a cornercorner with one CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, corners with seven BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, and an edgeedge with one BrCa5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ca2+ atoms to form distorted BrCa5 trigonal bipyramids that share corners with six equivalent CCa5B octahedra, corners with two equivalent NCa3B tetrahedra, a cornercorner with one BrCa5 trigonal bipyramid, edges with two equivalent CCa5B octahedra, and edges with six BrCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–62°. In the second Br1- site, Br1- is bonded to five Ca2+ atoms to form distorted BrCa5 trigonal bipyramids that share corners with three equivalent CCa5B octahedra, corners with five equivalent NCa3B tetrahedra, corners with three BrCa5 trigonal bipyramids, edges with two equivalent CCa5B octahedra, an edgeedge with one NCa3B tetrahedra, and edges with four BrCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–75°.},
doi = {10.17188/1655719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}