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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbIn5S8 by Materials Project

RbIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.43 Å) and four longer (3.80 Å) Rb–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.17 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.64 Å) and four longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3InS3 by Materials Project

Rb3InS3 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 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.88 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent InS4 tetrahedra, edges with three equivalent RbS6 octahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.32–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.57 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of In–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing SRb6In pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4In2S5 by Materials Project

Rb4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.86 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.93 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.56 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIn3S5 by Materials Project

RbIn3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.64–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.53–3.75 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.65 Å) and two longer (2.69 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of In–S bond distances ranging from 2.57–3.08 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of In–S bond distances ranging from 2.56–2.88 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four In3+ atoms. In the eighth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra.

36 MATERIALS SCIENCE↗