Materials Data on La4PtO7 by Materials Project

Abstract

La4PtO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the second 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 2.36–2.98 Å. In the third 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 2.33–2.82 Å. In the fourth 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 2.31–2.86 Å. Pt2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.05–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with seven OLa5Pt octahedra, corners with three equivalent OLa3Pt2 square pyramids, corners with six OLa4 tetrahedra, an edgeedge with one OLa5Pt octahedra, and edges with four OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–76°. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with seven OLa5Pt octahedra, corners with six OLa4 tetrahedra, an edgeedge with one OLa5Pt octahedra, an edgeedge with one OLa3Pt2 square pyramid, and edges with four OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–73°. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent OLa5Pt octahedra, corners with three equivalent OLa3Pt2 square pyramids, corners with six OLa4 tetrahedra, edges with three OLa5Pt octahedra, and edges with three OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent OLa5Pt octahedra, corners with three equivalent OLa3Pt2 square pyramids, corners with six OLa4 tetrahedra, edges with three OLa5Pt octahedra, and edges with three OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–62°. In the fifth O2- site, O2- is bonded to three La3+ and two equivalent Pt2+ atoms to form distorted OLa3Pt2 square pyramids that share corners with two OLa5Pt octahedra, corners with two equivalent OLa3Pt2 square pyramids, corners with nine OLa4 tetrahedra, edges with two equivalent OLa5Pt octahedra, an edgeedge with one OLa4 tetrahedra, and faces with two equivalent OLa5Pt octahedra. The corner-sharing octahedra tilt angles range from 26–41°. In the sixth O2- site, O2- is bonded to five La3+ and one Pt2+ atom to form distorted OLa5Pt octahedra that share a cornercorner with one OLa5Pt octahedra, a cornercorner with one OLa3Pt2 square pyramid, corners with eleven OLa4 tetrahedra, edges with four OLa5Pt octahedra, edges with four OLa4 tetrahedra, and faces with two equivalent OLa3Pt2 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to five La3+ and one Pt2+ atom to form distorted OLa5Pt octahedra that share a cornercorner with one OLa5Pt octahedra, a cornercorner with one OLa3Pt2 square pyramid, corners with eleven OLa4 tetrahedra, edges with four OLa5Pt octahedra, edges with two equivalent OLa3Pt2 square pyramids, and edges with four OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 2°.