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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThTe3 by Materials Project

ThTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThTe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.29 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(ThTe3)2 by Materials Project

Cs(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded to eight Te+1.50- atoms to form distorted face-sharing CsTe8 hexagonal bipyramids. There are four shorter (3.90 Å) and four longer (3.99 Å) Cs–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.34 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.33 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.19 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.04 Å) and one longer (3.23 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(ThTe3)2 by Materials Project

K(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Te+1.50- atoms. There are four shorter (3.63 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.21–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.28 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗