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Title: Materials Data on TiH12N3F7 by Materials Project

Abstract

(NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule, one hydrogen molecule, one monofluoroamine molecule, one FH3 cluster, one NH4F cluster, and one TiNH2F3 cluster. In the FH3 cluster, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two H1+ atoms. There are one shorter (0.84 Å) and one longer (1.15 Å) H–H bond lengths. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one F1- atom. The H–F bond length is 1.17 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. F1- is bonded in a single-bond geometry to one H1+ atom. In the NH4F cluster, N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.91–1.22 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bondmore » length is 1.63 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 1.61 Å. F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the TiNH2F3 cluster, Ti4+ is bonded in a 1-coordinate geometry to one N3- and two F1- atoms. The Ti–N bond length is 1.44 Å. There is one shorter (1.50 Å) and one longer (2.40 Å) Ti–F bond length. N3- is bonded in a 2-coordinate geometry to one Ti4+, one H1+, and one F1- atom. The N–H bond length is 0.71 Å. The N–F bond length is 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.75 Å) and one longer (1.33 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 H1+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ti4+, one N3-, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1101034
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; TiH12N3F7; F-H-N-Ti
OSTI Identifier:
1705562
DOI:
https://doi.org/10.17188/1705562

Citation Formats

The Materials Project. Materials Data on TiH12N3F7 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1705562.
The Materials Project. Materials Data on TiH12N3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1705562
The Materials Project. 2018. "Materials Data on TiH12N3F7 by Materials Project". United States. doi:https://doi.org/10.17188/1705562. https://www.osti.gov/servlets/purl/1705562. Pub date:Mon Jul 16 00:00:00 EDT 2018
@article{osti_1705562,
title = {Materials Data on TiH12N3F7 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule, one hydrogen molecule, one monofluoroamine molecule, one FH3 cluster, one NH4F cluster, and one TiNH2F3 cluster. In the FH3 cluster, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two H1+ atoms. There are one shorter (0.84 Å) and one longer (1.15 Å) H–H bond lengths. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one F1- atom. The H–F bond length is 1.17 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. F1- is bonded in a single-bond geometry to one H1+ atom. In the NH4F cluster, N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.91–1.22 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 1.61 Å. F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the TiNH2F3 cluster, Ti4+ is bonded in a 1-coordinate geometry to one N3- and two F1- atoms. The Ti–N bond length is 1.44 Å. There is one shorter (1.50 Å) and one longer (2.40 Å) Ti–F bond length. N3- is bonded in a 2-coordinate geometry to one Ti4+, one H1+, and one F1- atom. The N–H bond length is 0.71 Å. The N–F bond length is 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.75 Å) and one longer (1.33 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 H1+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ti4+, one N3-, and one H1+ atom.},
doi = {10.17188/1705562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}