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Title: Materials Data on ZnSn2H12(OF)6 by Materials Project

Abstract

ZnSn2H12(OF)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ZnSn2H12(OF)6 ribbon oriented in the (0, 0, 1) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are one shorter (2.11 Å) and two longer (2.12 Å) Sn–F bond lengths. There are six 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1-more » atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Sn2+ and two H1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194155
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; ZnSn2H12(OF)6; F-H-O-Sn-Zn
OSTI Identifier:
1688116
DOI:
https://doi.org/10.17188/1688116

Citation Formats

The Materials Project. Materials Data on ZnSn2H12(OF)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688116.
The Materials Project. Materials Data on ZnSn2H12(OF)6 by Materials Project. United States. doi:https://doi.org/10.17188/1688116
The Materials Project. 2019. "Materials Data on ZnSn2H12(OF)6 by Materials Project". United States. doi:https://doi.org/10.17188/1688116. https://www.osti.gov/servlets/purl/1688116. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1688116,
title = {Materials Data on ZnSn2H12(OF)6 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnSn2H12(OF)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ZnSn2H12(OF)6 ribbon oriented in the (0, 0, 1) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are one shorter (2.11 Å) and two longer (2.12 Å) Sn–F bond lengths. There are six 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Sn2+ and two H1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ atom.},
doi = {10.17188/1688116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}