Materials Data on La2CuSnO6 by Materials Project
La2CuSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.02 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–3.00 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.71 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 22–33°. There are a spread of Cu–O bond distances ranging from 1.99–2.48 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 14–33°. There are a spread of Cu–O bond distances ranging from 1.98–2.48 Å. 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 33–44°. 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 33–44°. There are two shorter (2.07 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 La3+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cu2+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two equivalent Sn4+ atoms to form corner-sharing OLa2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cu2+, and one Sn4+ atom.