Materials Data on La5S4NO2 by Materials Project

Abstract

La5NS4O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four O2- atoms. There are one shorter (3.13 Å) and two longer (3.14 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.43 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 3.07–3.13 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.82–3.34 Å. The La–O bond length is 2.46 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.38 Å) La–N bond lengths. There are two shorter (2.94 Å) and two longer (3.02 Å) La–S bond lengths. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.44 Å. There are a spread of La–S bond distances ranging from 2.94–3.31 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, edges with three equivalent SLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with seven OLa4 tetrahedra, edges with four equivalent SLa6 octahedra, and edges with five OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the fourth S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with two equivalent SLa6 octahedra, a cornercorner with one OLa4 tetrahedra, corners with four equivalent NLa4 tetrahedra, edges with four equivalent SLa6 octahedra, and edges with three equivalent NLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with four OLa4 tetrahedra, edges with two equivalent SLa6 octahedra, and edges with three OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–51°. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four SLa6 octahedra, corners with four OLa4 tetrahedra, edges with three equivalent SLa6 octahedra, and edges with two equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–51°.