Materials Data on Sm3Ta17O47 by Materials Project
Sm3Ta17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.58 Å. In the second Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.73 Å. There are nine inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Ta–O bond distances ranging from 1.89–2.19 Å. In the fifth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.15 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of Ta–O bond distances ranging from 1.85–2.16 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–38°. There are a spread of Ta–O bond distances ranging from 1.85–2.12 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Ta–O bond distances ranging from 1.90–2.07 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Ta5+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ta2 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. 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 T-shaped geometry to one Sm3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three 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 linear geometry to two equivalent 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 distorted linear geometry to two equivalent Sm3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded to two equivalent Sm3+ and two Ta5+ atoms to form distorted corner-sharing OSm2Ta2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.