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Title: Materials Data on Ni3Te(MoO7)6 by Materials Project

Abstract

Te(MoO4)6(NiO6)3 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen NiO6 clusters and six Te(MoO4)6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.85 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site,more » O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204457
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; Ni3Te(MoO7)6; Mo-Ni-O-Te
OSTI Identifier:
1683225
DOI:
https://doi.org/10.17188/1683225

Citation Formats

The Materials Project. Materials Data on Ni3Te(MoO7)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683225.
The Materials Project. Materials Data on Ni3Te(MoO7)6 by Materials Project. United States. doi:https://doi.org/10.17188/1683225
The Materials Project. 2020. "Materials Data on Ni3Te(MoO7)6 by Materials Project". United States. doi:https://doi.org/10.17188/1683225. https://www.osti.gov/servlets/purl/1683225. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683225,
title = {Materials Data on Ni3Te(MoO7)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Te(MoO4)6(NiO6)3 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen NiO6 clusters and six Te(MoO4)6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.85 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.},
doi = {10.17188/1683225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}