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DOE OSTI · 1753195

Materials Data on Co2Ni2Te5 by Materials Project

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Abstract

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.

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2020-04-29. Materials Data on Co2Ni2Te5 by Materials Project. https://doi.org/10.17188/1753195

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