Materials Data on Na2PSe3 by Materials Project
Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.