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Title: Materials Data on Zn3B7BrO13 by Materials Project

Abstract

Zn3B7O13Br crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one Zn3B7O13Br sheet oriented in the (0, 1, 0) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.24 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.04 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometrymore » to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a 2-coordinate geometry to one O2- and one Br1- atom. The B–O bond length is 1.34 Å. The B–Br bond length is 1.96 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.45 Å. In the seventh B3+ site, B3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. Br1- is bonded in a distorted single-bond geometry to one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-659217
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; Zn3B7BrO13; B-Br-O-Zn
OSTI Identifier:
1281379
DOI:
https://doi.org/10.17188/1281379

Citation Formats

The Materials Project. Materials Data on Zn3B7BrO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281379.
The Materials Project. Materials Data on Zn3B7BrO13 by Materials Project. United States. doi:https://doi.org/10.17188/1281379
The Materials Project. 2020. "Materials Data on Zn3B7BrO13 by Materials Project". United States. doi:https://doi.org/10.17188/1281379. https://www.osti.gov/servlets/purl/1281379. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281379,
title = {Materials Data on Zn3B7BrO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3B7O13Br crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one Zn3B7O13Br sheet oriented in the (0, 1, 0) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.24 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.04 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a 2-coordinate geometry to one O2- and one Br1- atom. The B–O bond length is 1.34 Å. The B–Br bond length is 1.96 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.45 Å. In the seventh B3+ site, B3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. Br1- is bonded in a distorted single-bond geometry to one B3+ atom.},
doi = {10.17188/1281379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}