Materials Data on K3BiTe3 by Materials Project
K3BiTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are three shorter (3.70 Å) and three longer (3.78 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are three shorter (3.53 Å) and three longer (3.72 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are three shorter (3.54 Å) and three longer (3.73 Å) K–Te bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 2.92 Å. Te2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing TeK6Bi pentagonal bipyramids.