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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2PtSe2 by Materials Project

Na2PtSe2 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 3.00–3.08 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 2.99–3.33 Å. Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pt2+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPt2Se3 by Materials Project

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.

36 MATERIALS SCIENCE↗