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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaCoTe2 by Materials Project

TaCoTe2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TaCoTe2 sheet oriented in the (0, 0, 1) direction. Ta3+ is bonded to five Te2- atoms to form a mixture of distorted edge and corner-sharing TaTe5 trigonal bipyramids. There are a spread of Ta–Te bond distances ranging from 2.82–2.95 Å. Co1+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Co–Te bond distances ranging from 2.55–2.67 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ta3+ and two equivalent Co1+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(CoTe)2 by Materials Project

Ta(CoTe)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta(CoTe)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to eight Co and two equivalent Te atoms. There are four shorter (2.56 Å) and four longer (2.84 Å) Ta–Co bond lengths. Both Ta–Te bond lengths are 2.87 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to eight Co and three Te atoms. There are four shorter (2.64 Å) and four longer (2.71 Å) Ta–Co bond lengths. There are one shorter (2.82 Å) and two longer (3.02 Å) Ta–Te bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.86 Å. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.60 Å) and one longer (2.84 Å) Co–Co bond lengths. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.56 Å) and one longer (2.60 Å) Co–Co bond lengths. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.64 Å) and one longer (2.71 Å) Co–Ta bond lengths. The Co–Co bond length is 2.86 Å. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to one Ta and four Co atoms. In the second Te site, Te is bonded in a 6-coordinate geometry to two Ta, two Co, and two equivalent Te atoms. There are one shorter (3.25 Å) and one longer (3.33 Å) Te–Te bond lengths. In the third Te site, Te is bonded in a 4-coordinate geometry to four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CoTe4 by Materials Project

Ta4CoTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CoTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are two shorter (2.87 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.60 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. Co is bonded in a 10-coordinate geometry to eight Ta and two equivalent Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗