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Title: Materials Data on Zn3B7ClO13 by Materials Project

Abstract

Zn3B7O13Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to four O2- and one Cl1- atom to form ZnClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.11 Å. The Zn–Cl bond length is 2.49 Å. There are three 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 equivalent ZnClO4 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 equivalent 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 three equivalent BO4 tetrahedra and corners with four equivalent ZnClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to onemore » Zn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23609
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zn3B7ClO13; B-Cl-O-Zn
OSTI Identifier:
1199615
DOI:
https://doi.org/10.17188/1199615

Citation Formats

The Materials Project. Materials Data on Zn3B7ClO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199615.
The Materials Project. Materials Data on Zn3B7ClO13 by Materials Project. United States. doi:https://doi.org/10.17188/1199615
The Materials Project. 2020. "Materials Data on Zn3B7ClO13 by Materials Project". United States. doi:https://doi.org/10.17188/1199615. https://www.osti.gov/servlets/purl/1199615. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199615,
title = {Materials Data on Zn3B7ClO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3B7O13Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to four O2- and one Cl1- atom to form ZnClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.11 Å. The Zn–Cl bond length is 2.49 Å. There are three 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 equivalent ZnClO4 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 equivalent 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 three equivalent BO4 tetrahedra and corners with four equivalent ZnClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zn2+ atoms.},
doi = {10.17188/1199615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}