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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb(SnSe2)2 by Materials Project

Rb(SnSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.14 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.61 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.63 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Sn+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SnSe3 by Materials Project

Rb2SnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share corners with two equivalent RbSe6 octahedra, corners with five equivalent SnSe4 tetrahedra, edges with three equivalent RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Rb–Se bond distances ranging from 3.58–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.09 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with five equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–89°. There are a spread of Sn–Se bond distances ranging from 2.50–2.65 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the third Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sn2Se5 by Materials Project

Rb2Sn2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.20 Å. Sn4+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.86 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗