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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3GaSe3 by Materials Project

Na3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.96–3.60 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 2.92–3.49 Å. In the third 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 2.99–3.64 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to six Na1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ga2Se3 by Materials Project

Na2Ga2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Na–Se bond distances ranging from 3.03–3.09 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.02 Å) and four longer (3.10 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.23 Å) and four longer (3.25 Å) Na–Se bond lengths. Ga2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.49–2.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–80°. In the second Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–79°.

36 MATERIALS SCIENCE↗