Materials Data on AgBi(PSe3)2 by Materials Project
AgBiP2Se6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of six AgBiP2Se6 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 octahedra that share edges with three equivalent BiSe6 octahedra. There are three shorter (2.79 Å) and three longer (3.10 Å) Ag–Se bond lengths. Bi1+ is bonded to six Se2- atoms to form BiSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are three shorter (2.98 Å) and three longer (2.99 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom.