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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4Cu3S8N5O12 by Materials Project

(SO3Na)8(CuN4)2(CuS2)4N2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two CuS2 ribbons oriented in the (0, 0, 1) direction; and one SO3Na framework. In each CuS2 ribbon, Cu1+ is bonded to four equivalent S1- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the SO3Na framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. S1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CuS4(NO6)2 by Materials Project

CuNa5S2(NO6)2(S)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional and consists of two copper molecules, four hydrogen sulfide molecules, and one Na5S2(NO6)2 framework. In the Na5S2(NO6)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S2+ atom.

36 MATERIALS SCIENCE↗