DOI: 10.17188/1651731
title: Materials Data on Rb(Cr5Te8)3 by Materials Project

description: Rb(Cr5Te8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.83–4.06 Å. There are eight inequivalent Cr+3.13+ sites. In the first Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the second Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the third Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the fourth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.83 Å. In the fifth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.81 Å. In the sixth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.69–2.82 Å. In the seventh Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Te bond distances ranging from 2.73–2.75 Å. In the eighth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.73 Å) and four longer (2.74 Å) Cr–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and four Cr+3.13+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms.