Materials Data on La4Nd4S4O7 by Materials Project
Nd4La4S4O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.96 Å) and two longer (3.02 Å) Nd–S bond lengths. There are a spread of Nd–O bond distances ranging from 2.38–2.44 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a 3-coordinate geometry to three S2- and three O2- atoms. There are one shorter (2.93 Å) and two longer (2.98 Å) Nd–S bond lengths. All Nd–O bond lengths are 2.40 Å. In the third Nd+2.50+ site, Nd+2.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. All Nd–S bond lengths are 3.00 Å. There are two shorter (2.39 Å) and two longer (2.43 Å) Nd–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are two shorter (3.04 Å) and one longer (3.05 Å) La–S bond lengths. There are three shorter (2.40 Å) and one longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are one shorter (3.01 Å) and two longer (3.05 Å) La–S bond lengths. There are one shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are one shorter (3.02 Å) and two longer (3.07 Å) La–S bond lengths. All La–O bond lengths are 2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Nd+2.50+ and three La3+ atoms to form distorted SLa3Nd3 octahedra that share corners with eleven OLaNd3 tetrahedra, edges with six SLa3Nd3 octahedra, and edges with five OLaNd3 tetrahedra. In the second S2- site, S2- is bonded to three Nd+2.50+ and three La3+ atoms to form distorted SLa3Nd3 octahedra that share corners with twelve OLaNd3 tetrahedra, edges with six SLa3Nd3 octahedra, and edges with five OLaNd3 tetrahedra. In the third S2- site, S2- is bonded to three Nd+2.50+ and three La3+ atoms to form distorted SLa3Nd3 octahedra that share corners with eight OLaNd3 tetrahedra, edges with six SLa3Nd3 octahedra, and edges with six OLaNd3 tetrahedra. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd+2.50+ and one La3+ atom to form OLaNd3 tetrahedra that share corners with six SLa3Nd3 octahedra, corners with six OLaNd3 tetrahedra, edges with three SLa3Nd3 octahedra, and edges with three OLa3Nd tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°. In the second O2- site, O2- is bonded to three Nd+2.50+ and one La3+ atom to form OLaNd3 tetrahedra that share corners with six SLa3Nd3 octahedra, corners with six OLaNd3 tetrahedra, edges with three SLa3Nd3 octahedra, and edges with two equivalent OLa3Nd tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. In the third O2- site, O2- is bonded to three Nd+2.50+ and one La3+ atom to form OLaNd3 tetrahedra that share corners with six SLa3Nd3 octahedra, corners with six OLaNd3 tetrahedra, edges with three SLa3Nd3 octahedra, and edges with two OLa3Nd tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. In the fourth O2- site, O2- is bonded to one Nd+2.50+ and three La3+ atoms to form OLa3Nd tetrahedra that share corners with six SLa3Nd3 octahedra, corners with four OLa3Nd tetrahedra, edges with three SLa3Nd3 octahedra, and edges with three OLaNd3 tetrahedra. The corner-sharing octahedra tilt angles range from 24–52°. In the fifth O2- site, O2- is bonded to one Nd+2.50+ and three La3+ atoms to form OLa3Nd tetrahedra that share corners with six SLa3Nd3 octahedra, corners with four equivalent OLa3Nd tetrahedra, edges with three SLa3Nd3 octahedra, and edges with three OLaNd3 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°.