Materials Data on Na2PdSe2 by Materials Project

Abstract

Na2PdSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted corner-sharing NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.96–3.09 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 3.01–3.33 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pd2+ atoms.