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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3SbSe4 by Materials Project

Rb3SbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.49–4.04 Å. In the second Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent SbSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one SbSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.47–3.92 Å. Sb5+ is bonded to four Se2- atoms to form SbSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are three shorter (2.52 Å) and one longer (2.53 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one Sb5+, and one Se2- atom. The Se–Se bond length is 3.38 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Sb5+ atom. In the third Se2- site, Se2- is bonded to five Rb1+ and one Sb5+ atom to form edge-sharing SeRb5Sb octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3SbSe3 by Materials Project

Rb3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.46 Å) and three longer (3.64 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are three shorter (3.73 Å) and three longer (3.89 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.48 Å) and three longer (3.61 Å) Rb–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six Rb1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb3Se5 by Materials Project

RbSb3Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–4.15 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.13 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.69 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(SbSe2)2 by Materials Project

Rb(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–4.08 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.35 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.18 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded to one Rb1+ and three Sb3+ atoms to form distorted edge-sharing SeRbSb3 trigonal pyramids. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSbSe2 by Materials Project

RbSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.51–3.83 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 3.44–3.96 Å. In the third Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.49–3.85 Å. In the fourth 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 3.45–3.88 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.16 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.96 Å. In the third Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.59–3.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the seventh Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the eighth Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb3Se5 by Materials Project

RbSb3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.79 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Sb–Se bond distances ranging from 2.78–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Se bond distances ranging from 2.79–3.01 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sb–Se bond distances ranging from 2.76–3.05 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Sb3+ atoms to form distorted SeRbSb4 trigonal bipyramids that share a cornercorner with one SeSb5 square pyramid, corners with seven SeRb2Sb3 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with five SeRbSb4 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sb3+ atoms. In the third Se2- site, Se2- is bonded to five Sb3+ atoms to form SeSb5 square pyramids that share corners with five SeRbSb4 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with five SeRbSb4 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Sb3+ atoms to form distorted SeRb2Sb3 trigonal bipyramids that share corners with four equivalent SeSb5 square pyramids, corners with seven SeRbSb4 trigonal bipyramids, an edgeedge with one SeSb5 square pyramid, and edges with three SeRb2Sb3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Sb3+ atoms to form distorted SeRb2Sb3 trigonal bipyramids that share corners with six SeRb2Sb3 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with six SeRbSb4 trigonal bipyramids.

36 MATERIALS SCIENCE↗