Materials Data on KLaCuTe4 by Materials Project

KLaCuTe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are four shorter (3.49 Å) and four longer (3.73 Å) K–Te bond lengths. La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.41 Å. Cu2+ is bonded to four equivalent Te+1.50- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Cu–Te bond lengths. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.18 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.50- atoms.