Materials Data on KCeCuTe4 by Materials Project
KCeCuTe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of K–Te bond distances ranging from 3.51–3.74 Å. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are four shorter (3.28 Å) and five longer (3.31 Å) Ce–Te bond lengths. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.68 Å) Cu–Te bond lengths. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids.