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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThSe3 by Materials Project

ThSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThSe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.06 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(ThSe3)2 by Materials Project

K(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se+1.50- atoms. All K–Se bond lengths are 3.47 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(ThSe3)2 by Materials Project

Rb(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se+1.50- atoms to form distorted face-sharing RbSe8 hexagonal bipyramids. All Rb–Se bond lengths are 3.59 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(ThSe3)2 by Materials Project

Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se+1.50- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.79 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.03 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids.

36 MATERIALS SCIENCE↗