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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Materials Data on Cs4Th2P5Se17 by Materials Project

Cs4Th2P5Se17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.85–4.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.06 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.91–3.34 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.14 Å. There are five inequivalent P+4.40+ sites. In the first P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. In the second P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the third P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.25 Å. In the fourth P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) P–Se bond lengths. In the fifth P+4.40+ site, P+4.40+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are seventeen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.40+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Th4+ and one P+4.40+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P+4.40+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.40+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.40+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Th4+, and one P+4.40+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Th4+, and one P+4.40+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.40+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Th4+, and one Se2- atom. The Se–Se bond length is 2.39 Å. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P+4.40+ atom. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P+4.40+ atom. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Th4+ and one P+4.40+ atom. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Th4+ and one Se2- atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Cs1+, two Th4+, and one P+4.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs2Th2P2Se13 by Materials Project

Cs2Th2P2Se13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.38 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.15 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.27 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.28 Å. There are thirteen inequivalent Se+1.54- sites. In the first Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and two Se+1.54- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Se–Se bond lengths. In the third Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the fifth Se+1.54- site, Se+1.54- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the sixth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom. In the seventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Th4+, one P5+, and one Se+1.54- atom. In the eighth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.44 Å. In the ninth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the tenth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the eleventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one P5+, and one Se+1.54- atom. In the twelfth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the thirteenth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom.

36 MATERIALS SCIENCE↗