Materials Data on La6S4N3Cl by Materials Project

Abstract

La6N3S4Cl crystallizes in the orthorhombic Pnma 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 N3- and five S2- atoms. The La–N bond length is 2.20 Å. There are a spread of La–S bond distances ranging from 2.96–3.06 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.48 Å. There are a spread of La–S bond distances ranging from 2.84–3.35 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four S2- atoms. There are one shorter (2.38 Å) and two longer (2.49 Å) La–N bond lengths. There are a spread of La–S bond distances ranging from 3.06–3.36 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. Both La–N bond lengths are 2.41 Å. Both La–S bond lengths are 2.79 Å. Both La–Cl bond lengths are 3.10 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Cl1- atoms. Both La–N bond lengths are 2.55 Å. There are two shorter (2.93 Å) and one longer (3.04 Å) La–S bond lengths. There are one shorter (3.09 Å) and one longer (3.38 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and one longer (2.38 Å) La–N bond lengths. Both La–S bond lengths are 2.90 Å. Both La–Cl bond lengths are 3.07 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa6 octahedra, edges with two equivalent NLa4 tetrahedra, an edgeedge with one SLa5 trigonal bipyramid, and an edgeedge with one SLa4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. In the second N3- site, 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, an edgeedge with one SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one SLa6 octahedra, corners with six NLa4 tetrahedra, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with three equivalent SLa6 octahedra, corners with four NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, and edges with two NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. In the third S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with five NLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, corners with three equivalent SLa4 trigonal pyramids, edges with four equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. Cl1- is bonded in a 6-coordinate geometry to six La3+ atoms.