Materials Data on NiTeO4 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759324· OSTI ID:1759324

NiTeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1759324
• Report Number(s): mp-1220014
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-O-Te
NiTeO4
crystal structure