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Title: Materials Data on Te2W(NO4)2 by Materials Project

Abstract

(WTe2O7)2N2(NO)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two nitroxyl molecules; and one WTe2O7 sheet oriented in the (1, 0, 0) direction. In the WTe2O7 sheet, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one TeO4 trigonal pyramid and an edgeedge with one TeO4 trigonal pyramid. There are a spread of W–O bond distances ranging from 1.76–2.23 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form TeO4 trigonal pyramids that share a cornercorner with one WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one W6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry tomore » one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193353
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; Te2W(NO4)2; N-O-Te-W
OSTI Identifier:
1745862
DOI:
https://doi.org/10.17188/1745862

Citation Formats

The Materials Project. Materials Data on Te2W(NO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745862.
The Materials Project. Materials Data on Te2W(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1745862
The Materials Project. 2020. "Materials Data on Te2W(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1745862. https://www.osti.gov/servlets/purl/1745862. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1745862,
title = {Materials Data on Te2W(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(WTe2O7)2N2(NO)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two nitroxyl molecules; and one WTe2O7 sheet oriented in the (1, 0, 0) direction. In the WTe2O7 sheet, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one TeO4 trigonal pyramid and an edgeedge with one TeO4 trigonal pyramid. There are a spread of W–O bond distances ranging from 1.76–2.23 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form TeO4 trigonal pyramids that share a cornercorner with one WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one W6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms.},
doi = {10.17188/1745862},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}