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Title: Materials Data on Cr3B7ClO13 by Materials Project

Abstract

Cr3B7O13Cl crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.12 Å. There are one shorter (3.00 Å) and one longer (3.16 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- and one Cl1- atom to form distorted CrClO4 trigonal bipyramids that share corners with six BO4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.12 Å) Cr–O bond lengths. The Cr–Cl bond length is 2.69 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Cr–O bond lengths. There are one shorter (3.00 Å) and one longer (3.15 Å) Cr–Cl bond lengths. In the fourth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cr–O bond lengths are 2.13 Å. Both Cr–Cl bond lengths are 3.11 Å.more » In the fifth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cr–O bond lengths are 2.12 Å. Both Cr–Cl bond lengths are 3.05 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.58 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 a cornercorner with one CrClO4 trigonal bipyramid. 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 corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.59 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and a cornercorner with one CrClO4 trigonal bipyramid. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and a cornercorner with one CrClO4 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Cr2+ atoms to form distorted corner-sharing ClCr5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Cl1- site, Cl1- is bonded to six Cr2+ atoms to form ClCr6 octahedra that share corners with two equivalent ClCr6 octahedra and corners with four equivalent ClCr5 square pyramids. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-653248
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; Cr3B7ClO13; B-Cl-Cr-O
OSTI Identifier:
1281212
DOI:
10.17188/1281212

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr3B7ClO13 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281212.
Persson, Kristin, & Project, Materials. Materials Data on Cr3B7ClO13 by Materials Project. United States. doi:10.17188/1281212.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Cr3B7ClO13 by Materials Project". United States. doi:10.17188/1281212. https://www.osti.gov/servlets/purl/1281212. Pub date:Tue Apr 15 00:00:00 EDT 2014
@article{osti_1281212,
title = {Materials Data on Cr3B7ClO13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr3B7O13Cl crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.12 Å. There are one shorter (3.00 Å) and one longer (3.16 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- and one Cl1- atom to form distorted CrClO4 trigonal bipyramids that share corners with six BO4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.12 Å) Cr–O bond lengths. The Cr–Cl bond length is 2.69 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Cr–O bond lengths. There are one shorter (3.00 Å) and one longer (3.15 Å) Cr–Cl bond lengths. In the fourth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cr–O bond lengths are 2.13 Å. Both Cr–Cl bond lengths are 3.11 Å. In the fifth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cr–O bond lengths are 2.12 Å. Both Cr–Cl bond lengths are 3.05 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.58 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 a cornercorner with one CrClO4 trigonal bipyramid. 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 corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.59 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and a cornercorner with one CrClO4 trigonal bipyramid. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and a cornercorner with one CrClO4 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Cr2+ atoms to form distorted corner-sharing ClCr5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Cl1- site, Cl1- is bonded to six Cr2+ atoms to form ClCr6 octahedra that share corners with two equivalent ClCr6 octahedra and corners with four equivalent ClCr5 square pyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1281212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {4}
}

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