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Title: Materials Data on Te3H4(NO6)2 by Materials Project

Abstract

(NO)2Te3(H2O5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen nitroxyl molecules and one Te3(H2O5)2 framework. In the Te3(H2O5)2 framework, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.07 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ andmore » one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom.« less

Publication Date:
Other Number(s):
mp-1208538
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; Te3H4(NO6)2; H-N-O-Te
OSTI Identifier:
1684277
DOI:
https://doi.org/10.17188/1684277

Citation Formats

The Materials Project. Materials Data on Te3H4(NO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684277.
The Materials Project. Materials Data on Te3H4(NO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684277
The Materials Project. 2020. "Materials Data on Te3H4(NO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684277. https://www.osti.gov/servlets/purl/1684277. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684277,
title = {Materials Data on Te3H4(NO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NO)2Te3(H2O5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen nitroxyl molecules and one Te3(H2O5)2 framework. In the Te3(H2O5)2 framework, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.07 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom.},
doi = {10.17188/1684277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}