Materials Data on La9Sb5CO4 by Materials Project

Abstract

La9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.35 Å. There are four shorter (3.39 Å) and one longer (3.49 Å) La–Sb bond lengths. In the second La3+ site, La3+ 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 3.34–3.38 Å. The La–O bond length is 2.32 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The La–C bond length is 2.63 Å. There are one shorter (3.52 Å) and one longer (3.61 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.52 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one CLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one CLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.