Materials Data on La9(SbO)5 by Materials Project

Abstract

La9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La+2.78+ sites. In the first La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.34 Å) and one longer (3.39 Å) La–Sb bond lengths. The La–O bond length is 2.41 Å. In the second La+2.78+ site, La+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.30–3.37 Å. The La–O bond length is 2.39 Å. In the third La+2.78+ site, La+2.78+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and four O2- atoms. There are one shorter (3.47 Å) and one longer (3.55 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La+2.78+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one OLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La+2.78+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five La+2.78+ atoms to form distorted OLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La+2.78+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one OLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one OLa5 trigonal bipyramid.