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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

Publication Date:
Other Number(s):
mp-1197396
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; 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.
The Materials Project. Materials Data on Ni3(TeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663790
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
@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}
}