Materials Data on La14Sb8CO7 by Materials Project

Abstract

La14CSb8O7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are six 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 2.37 Å. There are four shorter (3.31 Å) and one longer (3.64 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.35 Å) and one longer (3.41 Å) La–Sb bond lengths. The La–O bond length is 2.22 Å. In the third La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are three shorter (3.33 Å) and two longer (3.34 Å) La–Sb bond lengths. The La–O bond length is 2.32 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to three Sb3- and four O2- atoms. There are one shorter (3.46 Å) and two longer (3.67 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.27–2.53 Å. In the fifth 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 3.33–3.36 Å. The La–O bond length is 2.33 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, three Sb3-, and three O2- atoms. The La–C bond length is 2.66 Å. There are a spread of La–Sb bond distances ranging from 3.51–3.94 Å. There are a spread of La–O bond distances ranging from 2.39–2.49 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 four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to eight La3+ atoms. In the third Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent SbLa7 pentagonal bipyramids, corners with four equivalent OLa4 tetrahedra, and a cornercorner with one CLa5 trigonal bipyramid. In the fourth Sb3- site, Sb3- is bonded to seven La3+ atoms to form distorted SbLa7 pentagonal bipyramids that share corners with four equivalent SbLa5 square pyramids, corners with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa7 pentagonal bipyramid, corners with two equivalent OLa4 tetrahedra, corners with two equivalent CLa5 trigonal bipyramids, and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four OLa4 tetrahedra, an edgeedge with one SbLa7 pentagonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.