Materials Data on NaPt2Se3 by Materials Project

Abstract

NaPt2Se3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two NaPt2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent Se+1.67- atoms. All Na–Se bond lengths are 3.23 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent Se+1.67- atoms. All Na–Se bond lengths are 3.18 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four Se+1.67- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pt–Se bond lengths. In the second Pt2+ site, Pt2+ is bonded in an octahedral geometry to six Se+1.67- atoms. There are three shorter (2.54 Å) and three longer (2.55 Å) Pt–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Na1+ and three Pt2+ atoms to form a mixture of distorted edge and corner-sharing SeNaPt3 trigonal pyramids. In the second Se+1.67- site, Se+1.67- is bonded to one Na1+ and three Pt2+ atoms to form a mixture of distorted edge and corner-sharing SeNaPt3 trigonal pyramids.