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

Title: Materials Data on Ni3(TeO4)2 by Materials Project

Abstract

Ni3(TeO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to sixmore » O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.75 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–3.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Te4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197396
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; Ni3(TeO4)2; Ni-O-Te
OSTI Identifier:
1663790
DOI:
https://doi.org/10.17188/1663790

Citation Formats

The Materials Project. Materials Data on Ni3(TeO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663790.
Copy to clipboard
The Materials Project. Materials Data on Ni3(TeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663790
Copy to clipboard
The Materials Project. 2019. "Materials Data on Ni3(TeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663790. https://www.osti.gov/servlets/purl/1663790. Pub date:Sat Jan 12 00:00:00 EST 2019
Copy to clipboard
@article{osti_1663790,
title = {Materials Data on Ni3(TeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3(TeO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.75 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–3.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.67+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ni+2.67+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Te4+ atoms.},
doi = {10.17188/1663790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1663790
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: