Materials Data on Na7SnS3(O4F)3 by Materials Project
Na7SnS3(O4F)3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.86 Å. Both Na–F bond lengths are 2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. All Na–O bond lengths are 2.45 Å. There are one shorter (2.36 Å) and one longer (2.42 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are three shorter (2.40 Å) and three longer (2.49 Å) Na–O bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All Sn–F bond lengths are 2.13 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. F1- is bonded to four Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FNa4Sn trigonal bipyramids.