Materials Data on La2(SO7)3 by Materials Project

Abstract

(La2(SO4)3)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six trioxidane molecules and one La2(SO4)3 framework. In the La2(SO4)3 framework, there are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share edges with six SO4 tetrahedra and faces with two equivalent LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.60–2.86 Å. In the second La site, La is bonded in a trigonal planar geometry to three O atoms. All La–O bond lengths are 2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourth O site, O is bonded in a linear geometry to one La and one S atom. In the fifth O site, O is bonded in a linear geometry to one La and one S atom. In the sixth O site, O is bonded in a linear geometry to one La and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one La and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one La and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one La and one S atom.