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5 records
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on CoNiTe2 by Materials Project

CoNiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Te2- atoms to form CoTe6 octahedra that share corners with twelve equivalent NiTe6 octahedra, edges with six equivalent CoTe6 octahedra, and faces with two equivalent NiTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Te bond lengths are 2.61 Å. Ni2+ is bonded to six equivalent Te2- atoms to form NiTe6 octahedra that share corners with twelve equivalent CoTe6 octahedra, edges with six equivalent NiTe6 octahedra, and faces with two equivalent CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Te bond lengths are 2.66 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Co2+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
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 Co2Ni2Te5 by Materials Project

Co2Ni2Te5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six Te2- atoms to form CoTe6 octahedra that share corners with nine NiTe6 octahedra, edges with four CoTe6 octahedra, and faces with two NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Te bond distances ranging from 2.57–2.63 Å. In the second Co3+ site, Co3+ is bonded to six Te2- atoms to form CoTe6 octahedra that share corners with ten NiTe6 octahedra, edges with five CoTe6 octahedra, and a faceface with one NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Te bond distances ranging from 2.54–2.64 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Te2- atoms to form NiTe6 octahedra that share corners with ten CoTe6 octahedra, edges with five NiTe6 octahedra, and a faceface with one CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ni–Te bond distances ranging from 2.58–2.72 Å. In the second Ni2+ site, Ni2+ is bonded to six Te2- atoms to form NiTe6 octahedra that share corners with nine CoTe6 octahedra, edges with four NiTe6 octahedra, and faces with two CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Te bond distances ranging from 2.61–2.68 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Co3+ and two equivalent Ni2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Co3+ and two Ni2+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Co3+ and three Ni2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Co3+ and three Ni2+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Co3+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗