Materials Data on BaPSe3 by Materials Project
BaPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.87 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom.
36 MATERIALS SCIENCE↗