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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoNiTe4 by Materials Project

CoNiTe4 is Calaverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CoNiTe4 sheet oriented in the (1, 0, 0) direction. Co4+ is bonded to six Te2- atoms to form CoTe6 octahedra that share edges with two equivalent CoTe6 octahedra and edges with four equivalent NiTe6 octahedra. There are two shorter (2.53 Å) and four longer (2.56 Å) Co–Te bond lengths. Ni4+ is bonded to six Te2- atoms to form NiTe6 octahedra that share edges with two equivalent NiTe6 octahedra and edges with four equivalent CoTe6 octahedra. There are four shorter (2.57 Å) and two longer (2.62 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNiTe4 by Materials Project

CoNiTe4 is Calaverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CoNiTe4 sheet oriented in the (0, 1, 1) direction. Co4+ is bonded to six Te2- atoms to form CoTe6 octahedra that share edges with two equivalent CoTe6 octahedra and edges with four equivalent NiTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. Ni4+ is bonded to six Te2- atoms to form NiTe6 octahedra that share edges with two equivalent NiTe6 octahedra and edges with four equivalent CoTe6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNiTe4 by Materials Project

CoNiTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six Te2- atoms to form CoTe6 octahedra that share corners with four equivalent CoTe6 octahedra and corners with eight equivalent NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are two shorter (2.57 Å) and four longer (2.60 Å) Co–Te bond lengths. Ni4+ is bonded to six Te2- atoms to form NiTe6 octahedra that share corners with four equivalent NiTe6 octahedra and corners with eight equivalent CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ni–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal planar geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗