Materials Data on Rb3(Cr5Te8)4 by Materials Project

Abstract

Rb3(Cr5Te8)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 two Cr+3.05+ and eight Te2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Rb–Cr bond lengths. There are a spread of Rb–Te bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent Cr+3.05+ and eight Te2- atoms. Both Rb–Cr bond lengths are 3.05 Å. There are a spread of Rb–Te bond distances ranging from 3.52–3.95 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form distorted CrRbTe5 octahedra that share a cornercorner with one CrRbTe5 octahedra and an edgeedge with one CrTe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–Te bond distances ranging from 2.65–3.09 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.65–3.10 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to five Te2- atoms to form distorted edge-sharing CrTe5 trigonal bipyramids. There are a spread of Cr–Te bond distances ranging from 2.66–3.11 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.66–3.09 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.92 Å) and one longer (1.97 Å) Cr–Te bond length. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Cr–Te bond length. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. Both Cr–Te bond lengths are 1.87 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cr–Te bond length. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two Cr+3.05+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Cr+3.05+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cr+3.05+ atoms.