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Title: Materials Data on H8W3Se(NO6)2 by Materials Project

Abstract

W3SeO12(NH4)2 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of four ammonium molecules and two W3SeO12 sheets oriented in the (0, 0, 1) direction. In each W3SeO12 sheet, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of W–O bond distances ranging from 1.76–2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Se2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-25729
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; H8W3Se(NO6)2; H-N-O-Se-W
OSTI Identifier:
1200945
DOI:
https://doi.org/10.17188/1200945

Citation Formats

The Materials Project. Materials Data on H8W3Se(NO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1200945.
The Materials Project. Materials Data on H8W3Se(NO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200945
The Materials Project. 2019. "Materials Data on H8W3Se(NO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200945. https://www.osti.gov/servlets/purl/1200945. Pub date:Thu Jun 06 00:00:00 EDT 2019
@article{osti_1200945,
title = {Materials Data on H8W3Se(NO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {W3SeO12(NH4)2 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of four ammonium molecules and two W3SeO12 sheets oriented in the (0, 0, 1) direction. In each W3SeO12 sheet, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of W–O bond distances ranging from 1.76–2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Se2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom.},
doi = {10.17188/1200945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}