Materials Data on AlAg(PSe3)2 by Materials Project
AgAl(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one AgAl(PSe3)2 sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent AlSe6 octahedra. There are two shorter (2.91 Å) and four longer (2.92 Å) Ag–Se bond lengths. Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Al–Se bond lengths are 2.60 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom.