Materials Data on Nd2CuSnO6 by Materials Project

Abstract

Nd2CuSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.85 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.67 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.69 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are four shorter (1.99 Å) and two longer (2.45 Å) Cu–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are two shorter (2.06 Å) and four longer (2.11 Å) Sn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Cu2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded to two Nd3+ and two equivalent Sn4+ atoms to form corner-sharing ONd2Sn2 tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Cu2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Sn4+ atoms.