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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3SnP3Se11 by Materials Project

Rb3Sn(PSe5)(P2Se6) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.67–4.18 Å. Sn4+ is bonded to six Se2- atoms to form SnSe6 octahedra that share a cornercorner with one PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.70–2.83 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–Se bond distances ranging from 2.17–2.32 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one Se2- atom. The Se–Se bond length is 2.36 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Sn(PSe5)3 by Materials Project

Rb5Sn(PSe5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.09 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.88 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight Se+1.60- atoms to form RbSe8 hexagonal bipyramids that share corners with two equivalent RbSe8 hexagonal bipyramids, a cornercorner with one SnSe6 octahedra, a cornercorner with one PSe4 tetrahedra, an edgeedge with one RbSe8 hexagonal bipyramid, and edges with three PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Rb–Se bond distances ranging from 3.47–3.94 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.94 Å. Sn4+ is bonded to six Se+1.60- atoms to form SnSe6 octahedra that share a cornercorner with one RbSe8 hexagonal bipyramid and corners with three PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.73–2.84 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one RbSe8 hexagonal bipyramid, a cornercorner with one SnSe6 octahedra, and an edgeedge with one RbSe8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. In the second P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of P–Se bond distances ranging from 2.17–2.33 Å. In the third P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra and edges with two equivalent RbSe8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 74°. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. There are fifteen inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.60- atom. The Se–Se bond length is 2.34 Å. In the second Se+1.60- site, Se+1.60- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+, one Sn4+, and one Se+1.60- atom. In the third Se+1.60- site, Se+1.60- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the fifth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Rb1+, one Sn4+, and one Se+1.60- atom. The Se–Se bond length is 2.38 Å. In the sixth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.60- site, Se+1.60- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the eighth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the ninth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the tenth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the thirteenth Se+1.60- site, Se+1.60- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se+1.60- atom. The Se–Se bond length is 2.36 Å. In the fourteenth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to one Rb1+, one Sn4+, and one Se+1.60- atom. In the fifteenth Se+1.60- site, Se+1.60- is bonded in a distorted single-bond geometry to two Rb1+, one P5+, and one Se+1.60- atom.

36 MATERIALS SCIENCE↗