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Title: Materials Data on Zn8B4H3O15F by Materials Project

Abstract

Zn8B4H3O15F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.07 Å. In the fifth Zn2+ site, Zn2+ is bonded to three O2- and one F1- atom to form corner-sharing ZnO3F tetrahedra. There are two shorter (1.97 Å) and one longer (2.03 Å) Zn–O bond lengths. The Zn–F bond length is 1.94 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distancesmore » ranging from 1.97–2.06 Å. In the seventh Zn2+ site, Zn2+ is bonded to three O2- and one F1- atom to form corner-sharing ZnO3F tetrahedra. There is two shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. The Zn–F bond length is 1.95 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are four inequivalent B3+ sites. In the first 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 second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth 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. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one H1+ atom. F1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-676956
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; Zn8B4H3O15F; B-F-H-O-Zn
OSTI Identifier:
1283212
DOI:
https://doi.org/10.17188/1283212

Citation Formats

The Materials Project. Materials Data on Zn8B4H3O15F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283212.
The Materials Project. Materials Data on Zn8B4H3O15F by Materials Project. United States. doi:https://doi.org/10.17188/1283212
The Materials Project. 2020. "Materials Data on Zn8B4H3O15F by Materials Project". United States. doi:https://doi.org/10.17188/1283212. https://www.osti.gov/servlets/purl/1283212. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283212,
title = {Materials Data on Zn8B4H3O15F by Materials Project},
author = {The Materials Project},
abstractNote = {Zn8B4H3O15F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.07 Å. In the fifth Zn2+ site, Zn2+ is bonded to three O2- and one F1- atom to form corner-sharing ZnO3F tetrahedra. There are two shorter (1.97 Å) and one longer (2.03 Å) Zn–O bond lengths. The Zn–F bond length is 1.94 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the seventh Zn2+ site, Zn2+ is bonded to three O2- and one F1- atom to form corner-sharing ZnO3F tetrahedra. There is two shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. The Zn–F bond length is 1.95 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are four inequivalent B3+ sites. In the first 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 second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth 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. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one H1+ atom. F1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms.},
doi = {10.17188/1283212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}