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Title: Materials Data on Ti2H11(N2F3)4 by Materials Project

Abstract

Ti2N5H4F12(NH2)2NH3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonia molecules; two ammonia molecules; and one Ti2N5H4F12 sheet oriented in the (0, 0, 1) direction. In the Ti2N5H4F12 sheet, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.79–2.31 Å. In the second Ti4+ site, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.85–1.93 Å. There are five inequivalent N+0.88- sites. In the first N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the second N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- and four F1- atoms. There are a spread of N–F bond distances ranging from 2.89–3.14 Å. In the third N+0.88- site, N+0.88- is bonded in a distorted single-bond geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the fourth N+0.88- site, N+0.88- is bonded in a 2-coordinate geometry to one N+0.88- and onemore » H1+ atom. The N–H bond length is 1.67 Å. In the fifth N+0.88- site, N+0.88- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.88- 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 N+0.88- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- 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 1-coordinate geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199492
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; Ti2H11(N2F3)4; F-H-N-Ti
OSTI Identifier:
1666662
DOI:
https://doi.org/10.17188/1666662

Citation Formats

The Materials Project. Materials Data on Ti2H11(N2F3)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666662.
The Materials Project. Materials Data on Ti2H11(N2F3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1666662
The Materials Project. 2019. "Materials Data on Ti2H11(N2F3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1666662. https://www.osti.gov/servlets/purl/1666662. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1666662,
title = {Materials Data on Ti2H11(N2F3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2N5H4F12(NH2)2NH3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonia molecules; two ammonia molecules; and one Ti2N5H4F12 sheet oriented in the (0, 0, 1) direction. In the Ti2N5H4F12 sheet, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.79–2.31 Å. In the second Ti4+ site, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.85–1.93 Å. There are five inequivalent N+0.88- sites. In the first N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the second N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- and four F1- atoms. There are a spread of N–F bond distances ranging from 2.89–3.14 Å. In the third N+0.88- site, N+0.88- is bonded in a distorted single-bond geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the fourth N+0.88- site, N+0.88- is bonded in a 2-coordinate geometry to one N+0.88- and one H1+ atom. The N–H bond length is 1.67 Å. In the fifth N+0.88- site, N+0.88- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.88- 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 N+0.88- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- 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 1-coordinate geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.},
doi = {10.17188/1666662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}