DOE OSTI2019
Ta4SnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ta–O bond distances ranging from 1.87–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Ta–O bond distances ranging from 1.85–2.17 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ta–O bond distances ranging from 1.86–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Ta–O bond distances ranging from 1.87–2.20 Å. Sn4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. All Sn–O bond lengths are 1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Sn4+ atom.