DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zn2Te15(H3N)8 by Materials Project

Abstract

(Zn(NH3)4)2(Te)15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four Zn(NH3)4 clusters and one Te framework. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.03 Å) and three longer (2.04 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve 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 inmore » a single-bond geometry to one N3- atom. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Te framework, there are eight inequivalent Te+0.27- sites. In the first Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are two shorter (3.10 Å) and two longer (3.33 Å) Te–Te bond lengths. In the second Te+0.27- site, Te+0.27- is bonded in a distorted single-bond geometry to one Te+0.27- atom. The Te–Te bond length is 2.82 Å. In the third Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are a spread of Te–Te bond distances ranging from 2.85–3.69 Å. In the fourth Te+0.27- site, Te+0.27- is bonded in a distorted water-like geometry to two Te+0.27- atoms. The Te–Te bond length is 2.80 Å. In the fifth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the sixth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to two Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the seventh Te+0.27- site, Te+0.27- is bonded in a distorted bent 120 degrees geometry to two Te+0.27- atoms. The Te–Te bond length is 2.82 Å. In the eighth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms.« less

Publication Date:
Other Number(s):
mp-1203875
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; Zn2Te15(H3N)8; H-N-Te-Zn
OSTI Identifier:
1694541
DOI:
https://doi.org/10.17188/1694541

Citation Formats

The Materials Project. Materials Data on Zn2Te15(H3N)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694541.
The Materials Project. Materials Data on Zn2Te15(H3N)8 by Materials Project. United States. doi:https://doi.org/10.17188/1694541
The Materials Project. 2020. "Materials Data on Zn2Te15(H3N)8 by Materials Project". United States. doi:https://doi.org/10.17188/1694541. https://www.osti.gov/servlets/purl/1694541. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694541,
title = {Materials Data on Zn2Te15(H3N)8 by Materials Project},
author = {The Materials Project},
abstractNote = {(Zn(NH3)4)2(Te)15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four Zn(NH3)4 clusters and one Te framework. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.03 Å) and three longer (2.04 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve 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- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Te framework, there are eight inequivalent Te+0.27- sites. In the first Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are two shorter (3.10 Å) and two longer (3.33 Å) Te–Te bond lengths. In the second Te+0.27- site, Te+0.27- is bonded in a distorted single-bond geometry to one Te+0.27- atom. The Te–Te bond length is 2.82 Å. In the third Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are a spread of Te–Te bond distances ranging from 2.85–3.69 Å. In the fourth Te+0.27- site, Te+0.27- is bonded in a distorted water-like geometry to two Te+0.27- atoms. The Te–Te bond length is 2.80 Å. In the fifth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the sixth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to two Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the seventh Te+0.27- site, Te+0.27- is bonded in a distorted bent 120 degrees geometry to two Te+0.27- atoms. The Te–Te bond length is 2.82 Å. In the eighth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms.},
doi = {10.17188/1694541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}