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Title: Materials Data on Ta2H15N6Cl7 by Materials Project

Abstract

Ta2H3(NCl2)3NH4N2H8Cl crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonium molecules; four N2H8Cl clusters; and two Ta2H3(NCl2)3 ribbons oriented in the (0, 0, 1) direction. In each N2H8Cl cluster, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.08 Å) N–H bond length. There are three 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- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.99 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms. In each Ta2H3(NCl2)3 ribbon, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two equivalent Cl1- atoms to form corner-sharing TaN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are two shorter (2.07 Å) and two longer (2.08 Å) Ta–N bond lengths. Both Ta–Cl bond lengths are 2.43 Å. Inmore » the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four Cl1- atoms to form distorted corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 31°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.45 Å) and two longer (2.52 Å) Ta–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two 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- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-777563
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; Ta2H15N6Cl7; Cl-H-N-Ta
OSTI Identifier:
1305170
DOI:
10.17188/1305170

Citation Formats

The Materials Project. Materials Data on Ta2H15N6Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305170.
The Materials Project. Materials Data on Ta2H15N6Cl7 by Materials Project. United States. doi:10.17188/1305170.
The Materials Project. 2020. "Materials Data on Ta2H15N6Cl7 by Materials Project". United States. doi:10.17188/1305170. https://www.osti.gov/servlets/purl/1305170. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1305170,
title = {Materials Data on Ta2H15N6Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2H3(NCl2)3NH4N2H8Cl crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonium molecules; four N2H8Cl clusters; and two Ta2H3(NCl2)3 ribbons oriented in the (0, 0, 1) direction. In each N2H8Cl cluster, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.08 Å) N–H bond length. There are three 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- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.99 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms. In each Ta2H3(NCl2)3 ribbon, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two equivalent Cl1- atoms to form corner-sharing TaN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are two shorter (2.07 Å) and two longer (2.08 Å) Ta–N bond lengths. Both Ta–Cl bond lengths are 2.43 Å. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four Cl1- atoms to form distorted corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 31°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.45 Å) and two longer (2.52 Å) Ta–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two 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- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},
doi = {10.17188/1305170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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