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Title: Materials Data on NiSn2H12(OF)6 by Materials Project

Abstract

NiSn2H12(OF)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NiSn2H12(OF)6 sheet oriented in the (0, 1, 0) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.09 Å. Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are one shorter (2.10 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- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the third 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 1.68 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 ismore » 1.65 Å. In the fifth 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 sixth 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ and two H1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Sn2+ and two H1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ atom.« less

Publication Date:
Other Number(s):
mp-735541
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; NiSn2H12(OF)6; F-H-Ni-O-Sn
OSTI Identifier:
1287815
DOI:
10.17188/1287815

Citation Formats

The Materials Project. Materials Data on NiSn2H12(OF)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287815.
The Materials Project. Materials Data on NiSn2H12(OF)6 by Materials Project. United States. doi:10.17188/1287815.
The Materials Project. 2020. "Materials Data on NiSn2H12(OF)6 by Materials Project". United States. doi:10.17188/1287815. https://www.osti.gov/servlets/purl/1287815. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287815,
title = {Materials Data on NiSn2H12(OF)6 by Materials Project},
author = {The Materials Project},
abstractNote = {NiSn2H12(OF)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NiSn2H12(OF)6 sheet oriented in the (0, 1, 0) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.09 Å. Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are one shorter (2.10 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- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.67 Å. In the third 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 1.68 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- atom. The H–O bond length is 0.99 Å. In the sixth 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ and two H1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Sn2+ and two H1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ atom.},
doi = {10.17188/1287815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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