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Title: Materials Data on Tl2ZnN12 by Materials Project

Abstract

ZnTl2N12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to five N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.74 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.90–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.99–3.38 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded inmore » a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Tl1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one N+0.33- atom.« less

Publication Date:
Other Number(s):
mp-571259
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; Tl2ZnN12; N-Tl-Zn
OSTI Identifier:
1276168
DOI:
10.17188/1276168

Citation Formats

The Materials Project. Materials Data on Tl2ZnN12 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1276168.
The Materials Project. Materials Data on Tl2ZnN12 by Materials Project. United States. doi:10.17188/1276168.
The Materials Project. 2017. "Materials Data on Tl2ZnN12 by Materials Project". United States. doi:10.17188/1276168. https://www.osti.gov/servlets/purl/1276168. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1276168,
title = {Materials Data on Tl2ZnN12 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnTl2N12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to five N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.74 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.90–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.99–3.38 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Tl1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one N+0.33- atom.},
doi = {10.17188/1276168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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