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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3(Cr5Se8)4 by Materials Project

Rb3(Cr5Se8)4 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 in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.89 Å. In the second 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 3.57–3.77 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.46–2.66 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.52–2.55 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five shorter (2.53 Å) and one longer (2.55 Å) Cr–Se bond lengths. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the sixteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5Se8 by Materials Project

Cr5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.56 Å) and two longer (2.58 Å) Cr–Se bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Se bond distances ranging from 2.45–2.59 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.46–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SeCr4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3(Cr5Se8)4 by Materials Project

Cs3(Cr5Se8)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.80 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.68 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.68 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.69 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.55 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.56 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms.

36 MATERIALS SCIENCE↗