Materials Data on CsCuSe4 by Materials Project

CsCuSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.19 Å. Cu1+ is bonded to four Se+0.50- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Se+0.50- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the third Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the fourth Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.