Materials Data on Cr5Te6 by Materials Project
Cr5Te6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.73–2.93 Å. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.74–2.87 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Te bond distances ranging from 2.74–2.91 Å. In the fourth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Te bond distances ranging from 2.82–2.86 Å. In the fifth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.79–2.89 Å. In the sixth Cr+2.40+ site, Cr+2.40+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.83 Å) and two longer (2.90 Å) Cr–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+2.40+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.40+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+2.40+ atoms. In the sixth Te2- site, Te2- is bonded to five Cr+2.40+ atoms to form a mixture of distorted corner and edge-sharing TeCr5 trigonal bipyramids.