Materials Data on La2SbAu3 by Materials Project

Abstract

La2Au3Sb is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing LaSb2Au10 cuboctahedra. There are a spread of La–Au bond distances ranging from 3.33–3.40 Å. Both La–Sb bond lengths are 3.53 Å. In the second La3+ site, La3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing LaSb4Au8 cuboctahedra. There are a spread of La–Au bond distances ranging from 3.34–3.56 Å. All La–Sb bond lengths are 3.40 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six La3+ and three Au1- atoms. There are two shorter (2.74 Å) and one longer (2.75 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 2-coordinate geometry to six La3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.76 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six La3+, two equivalent Au1-, and one Sb3- atom. The Au–Sb bond length is 2.80 Å. Sb3- is bonded in a 3-coordinate geometry to six La3+ and three Au1- atoms.