Materials Data on Nd10S14O by Materials Project

Abstract

Nd10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.06 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–2.97 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.80–3.10 Å. The Nd–O bond length is 2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with three equivalent SNd6 octahedra, corners with two equivalent ONd4 tetrahedra, a cornercorner with one SNd5 trigonal bipyramid, edges with two equivalent SNd5 trigonal bipyramids, and a faceface with one SNd6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fourth S2- site, S2- is bonded to six Nd3+ atoms to form SNd6 octahedra that share corners with two equivalent SNd6 octahedra, corners with two equivalent ONd4 tetrahedra, corners with six equivalent SNd5 trigonal bipyramids, and faces with two equivalent SNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent SNd6 octahedra and corners with eight equivalent SNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.