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Title: Materials Data on Mg3B7ClO13 by Materials Project

Abstract

Mg3B7O13Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. The Mg–Cl bond length is 2.59 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. The Mg–Cl bond length is 2.59 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. The Mg–Cl bond length is 2.61 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra thatmore » share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-23087
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; Mg3B7ClO13; B-Cl-Mg-O
OSTI Identifier:
1199225
DOI:
https://doi.org/10.17188/1199225

Citation Formats

The Materials Project. Materials Data on Mg3B7ClO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199225.
The Materials Project. Materials Data on Mg3B7ClO13 by Materials Project. United States. doi:https://doi.org/10.17188/1199225
The Materials Project. 2020. "Materials Data on Mg3B7ClO13 by Materials Project". United States. doi:https://doi.org/10.17188/1199225. https://www.osti.gov/servlets/purl/1199225. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199225,
title = {Materials Data on Mg3B7ClO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3B7O13Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. The Mg–Cl bond length is 2.59 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. The Mg–Cl bond length is 2.59 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- and one Cl1- atom to form MgClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two MgClO4 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. The Mg–Cl bond length is 2.61 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four MgClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms.},
doi = {10.17188/1199225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}