DOI: 10.17188/1306457
title: Materials Data on Na4Sn5O12 by Materials Project

description: Na4Sn5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with three SnO6 octahedra, corners with two SnO4 tetrahedra, edges with four NaO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with three SnO6 octahedra, edges with three NaO6 octahedra, and edges with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two SnO6 octahedra, corners with four SnO4 tetrahedra, edges with three NaO6 octahedra, and edges with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with six SnO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with three SnO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.37–2.55 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with two SnO6 octahedra, corners with six NaO6 octahedra, and corners with two equivalent SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Sn–O bond distances ranging from 1.96–2.02 Å. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with two SnO6 octahedra, corners with six NaO6 octahedra, and corners with two equivalent SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Sn–O bond distances ranging from 1.96–2.03 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two NaO6 octahedra, corners with two SnO4 tetrahedra, edges with three SnO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sn–O bond distances ranging from 2.05–2.20 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one SnO4 tetrahedra, edges with four SnO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Sn–O bond distances ranging from 2.05–2.21 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one SnO4 tetrahedra, edges with three SnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sn–O bond distances ranging from 2.08–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Sn4+ atoms to form distorted ONa2Sn2 trigonal pyramids that share corners with four ONa2Sn3 square pyramids, corners with two equivalent ONa2Sn2 tetrahedra, and edges with three ONa3Sn2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Sn4+ atoms to form ONa2Sn3 square pyramids that share corners with three ONa2Sn3 square pyramids, a cornercorner with one ONa2Sn2 tetrahedra, corners with two equivalent ONa2Sn2 trigonal pyramids, and edges with five ONa2Sn3 square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two Sn4+ atoms to form distorted ONa2Sn2 tetrahedra that share corners with two ONa2Sn3 square pyramids, a cornercorner with one ONa2Sn2 tetrahedra, and an edgeedge with one ONa2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to two Na1+ and three Sn4+ atoms to form ONa2Sn3 square pyramids that share corners with three ONa2Sn3 square pyramids, corners with three ONa2Sn2 tetrahedra, edges with five ONa2Sn3 square pyramids, and an edgeedge with one ONa2Sn2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded to two Na1+ and two Sn4+ atoms to form distorted ONa2Sn2 tetrahedra that share corners with four ONa2Sn3 square pyramids, a cornercorner with one ONa2Sn2 tetrahedra, corners with two equivalent ONa2Sn2 trigonal pyramids, and edges with three ONa3Sn2 square pyramids. In the eighth O2- site, O2- is bonded to three Na1+ and two equivalent Sn4+ atoms to form ONa3Sn2 square pyramids that share corners with three ONa2Sn3 square pyramids, a cornercorner with one ONa2Sn2 tetrahedra, a cornercorner with one ONa2Sn2 trigonal pyramid, edges with five ONa2Sn3 square pyramids, edges with two equivalent ONa2Sn2 tetrahedra, and an edgeedge with one ONa2Sn2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Sn4+ atoms. In the eleventh O2- site, O2- is bonded to three Na1+ and two Sn4+ atoms to form distorted ONa3Sn2 square pyramids that share corners with three ONa2Sn3 square pyramids, a cornercorner with one ONa2Sn2 tetrahedra, a cornercorner with one ONa2Sn2 trigonal pyramid, edges with five ONa2Sn3 square pyramids, an edgeedge with one ONa2Sn2 tetrahedra, and an edgeedge with one ONa2Sn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Sn4+ atoms.