DOI: 10.17188/1685784
title: Materials Data on Ba10Pr5Nb4SnO30 by Materials Project

description: Ba10Pr5Nb4SnO30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. There are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Pr–O bond distances ranging from 2.32–2.38 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.31 Å) and four longer (2.38 Å) Pr–O bond lengths. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Pr–O bond distances ranging from 2.31–2.38 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom.