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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3BiSe3 by Materials Project

Rb3BiSe3 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 (3.66 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are three shorter (3.73 Å) and three longer (3.79 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are three shorter (3.47 Å) and three longer (3.66 Å) Rb–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Rb1+ and one Bi3+ atom to form a mixture of distorted face, edge, and corner-sharing SeRb6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi8Se13 by Materials Project

Rb2Bi8Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.57–4.02 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 3.60–3.90 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Bi–Se bond distances ranging from 2.73–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.84–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–Se bond distances ranging from 2.93–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–Se bond distances ranging from 2.78–3.23 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Bi–Se bond distances ranging from 2.76–3.29 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Bi–Se bond distances ranging from 2.81–3.27 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–Se bond distances ranging from 2.80–3.24 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–Se bond distances ranging from 2.80–3.13 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with five SeRb2Bi4 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with two equivalent SeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–32°. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the seventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeRb2Bi4 octahedra, a cornercorner with one SeBi5 square pyramid, edges with nine SeBi6 octahedra, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth Se2- site, Se2- is bonded to two equivalent Rb1+ and four Bi3+ atoms to form distorted SeRb2Bi4 octahedra that share corners with two equivalent SeBi6 octahedra, corners with four SeRbBi4 trigonal bipyramids, and edges with seven SeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the tenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Bi3+ atoms to form distorted SeRb2Bi3 trigonal bipyramids that share a cornercorner with one SeRbBi4 trigonal bipyramid and edges with six SeRb2Bi3 trigonal bipyramids. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share a cornercorner with one SeRb2Bi4 octahedra, corners with two equivalent SeBi5 square pyramids, corners with three SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi4Se7 by Materials Project

RbBi4Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.80 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.87–3.06 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.77–3.18 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Se bond distances ranging from 2.81–3.16 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.15 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi+3.25+ and one Se2- atom. The Se–Se bond length is 2.39 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.25+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Bi+3.25+ atoms to form a mixture of corner and edge-sharing SeRb2Bi3 square pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi+3.25+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, and edges with three SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the seventh Se2- site, Se2- is bonded to six Bi+3.25+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, edges with four equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi4Se7 by Materials Project

Rb2Bi4Se7 crystallizes in the monoclinic P2_1/m 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 3.46–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.70 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–Se bond distances ranging from 2.90–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–Se bond distances ranging from 2.88–3.06 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Bi–Se bond distances ranging from 2.82–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Bi–Se bond distances ranging from 2.83–3.22 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with six SeRbBi4 trigonal bipyramids, edges with four SeRb3Bi3 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with two SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the third Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with three equivalent SeRb3Bi3 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeRb2Bi3 square pyramid, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–35°. In the fourth Se2- site, Se2- is bonded to three Rb1+ and three Bi3+ atoms to form SeRb3Bi3 octahedra that share corners with two equivalent SeBi6 octahedra, corners with five SeRbBi4 trigonal bipyramids, edges with five SeRb3Bi3 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeRb3Bi3 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with seven SeRb3Bi3 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the sixth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 trigonal bipyramids that share corners with three SeRb3Bi3 octahedra, corners with four equivalent SeRb2Bi3 square pyramids, an edgeedge with one SeRb2Bi3 square pyramid, and edges with four SeRbBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–43°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3Se5 by Materials Project

RbBi3Se5 crystallizes in the monoclinic C2/m 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 3.56–3.85 Å. In the second 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 3.55–4.10 Å. In the third 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 3.48–3.73 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. There are a spread of Bi–Se bond distances ranging from 2.85–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–68°. There are a spread of Bi–Se bond distances ranging from 2.87–3.07 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.77–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.74–3.30 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–Se bond distances ranging from 2.83–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) Bi–Se bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–Se bond distances ranging from 2.82–3.17 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.94 Å) and four longer (2.97 Å) Bi–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with four SeRb2Bi3 trigonal bipyramids, and edges with five SeRbBi5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with four SeRbBi5 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with three SeRb2Bi3 square pyramids, and edges with three SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRbBi5 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeRbBi5 octahedra, and edges with five SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Bi3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with two equivalent SeRbBi5 octahedra, and edges with four SeRb2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two Rb1+ and three Bi3+ atoms to form SeRb2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with six SeRb2Bi3 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the thirteenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 square pyramids that share corners with two equivalent SeRbBi5 octahedra, corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with two equivalent SeBi6 octahedra, and edges with four SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the fourteenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, corners with two equivalent SeRb2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, edges with four SeRb2Bi3 square pyramids, and edges with three equivalent SeRb2Bi3 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with two equivalent SeRbBi5 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with three SeRbBi5 octahedra, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3Se5 by Materials Project

RbBi3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.89 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.92–3.01 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.29 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.80–3.19 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share a cornercorner with one SeBi6 octahedra, corners with three equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with four equivalent SeBi6 octahedra, edges with three equivalent SeRb2Bi3 square pyramids, and edges with two equivalent SeRbBi4 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with two equivalent SeBi6 octahedra, corners with three equivalent SeRbBi4 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗