Materials Data on Sm2Ta3(SO4)2 by Materials Project

Abstract

Sm2Ta3(SO4)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Sm+2.50+ is bonded in a 9-coordinate geometry to two equivalent S2- and seven O2- atoms. There are one shorter (2.97 Å) and one longer (3.04 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.42–2.58 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.36 Å. In the second Ta5+ site, Ta5+ is bonded to four equivalent S2- and two equivalent O2- atoms to form distorted edge-sharing TaS4O2 octahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Ta–S bond lengths. Both Ta–O bond lengths are 1.98 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Sm+2.50+ and two equivalent Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm+2.50+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm+2.50+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm+2.50+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm+2.50+ and two equivalent Ta5+ atoms.