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Title: Materials Data on TiH12(NF2)4 by Materials Project

Abstract

TiF6(N2H6F)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four TiF6 clusters and two N2H6F sheets oriented in the (0, 0, 1) direction. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.88 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In each N2H6F sheet, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bondmore » geometry to one N2- and one F1- atom. The H–F bond length is 1.66 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. F1- is bonded in a 4-coordinate geometry to four H1+ atoms.« less

Publication Date:
Other Number(s):
mp-23927
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; TiH12(NF2)4; F-H-N-Ti
OSTI Identifier:
1199809
DOI:
https://doi.org/10.17188/1199809

Citation Formats

The Materials Project. Materials Data on TiH12(NF2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199809.
The Materials Project. Materials Data on TiH12(NF2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1199809
The Materials Project. 2020. "Materials Data on TiH12(NF2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1199809. https://www.osti.gov/servlets/purl/1199809. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199809,
title = {Materials Data on TiH12(NF2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiF6(N2H6F)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four TiF6 clusters and two N2H6F sheets oriented in the (0, 0, 1) direction. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.88 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In each N2H6F sheet, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.66 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.55 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. F1- is bonded in a 4-coordinate geometry to four H1+ atoms.},
doi = {10.17188/1199809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}