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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsPSe6 by Materials Project

CsPSe6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.95–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are two shorter (2.17 Å) and two longer (2.31 Å) P–Se bond lengths. There are twelve inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.52 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to one Cs1+ and four Se1- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.53 Å. In the fifth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. In the seventh Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one P5+, and two Se1- atoms. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the ninth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the tenth Se1- site, Se1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Se1- atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Se–Se bond lengths. In the eleventh Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms. In the twelfth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one P5+, and two Se1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPSe6 by Materials Project

CsPSe6 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se1- atoms to form CsSe12 cuboctahedra that share edges with four equivalent PSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.79–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Se–Se bond lengths. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Cs bond length is 4.03 Å. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.39 Å. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the sixth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Se bond length is 2.42 Å. In the seventh Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Cs bond length is 3.79 Å. The Se–Se bond length is 2.37 Å. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗