Materials Data on Nd(TmS2)3 by Materials Project

Abstract

Nd(TmS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the second Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Tm–S bond distances ranging from 2.67–2.89 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four equivalent TmS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.91–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the second S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 square pyramids that share corners with six SNd3Tm2 trigonal bipyramids, corners with two equivalent SNdTm3 trigonal pyramids, edges with four equivalent SNd2Tm3 square pyramids, edges with two SNd3Tm2 trigonal bipyramids, and edges with three equivalent SNdTm3 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Tm3+ atoms. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 trigonal bipyramids that share corners with two equivalent SNd2Tm3 square pyramids, corners with two equivalent SNd3Tm2 trigonal bipyramids, corners with three equivalent SNdTm3 trigonal pyramids, an edgeedge with one SNd2Tm3 square pyramid, and edges with five SNd2Tm3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Nd3+ atoms to form distorted SNd3Tm2 trigonal bipyramids that share corners with four equivalent SNd2Tm3 square pyramids, corners with two equivalent SNd2Tm3 trigonal bipyramids, a cornercorner with one SNdTm3 trigonal pyramid, an edgeedge with one SNd2Tm3 square pyramid, edges with seven SNd2Tm3 trigonal bipyramids, and edges with two equivalent SNdTm3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Tm3+ and one Nd3+ atom to form distorted SNdTm3 trigonal pyramids that share corners with two equivalent SNd2Tm3 square pyramids, corners with four SNd2Tm3 trigonal bipyramids, corners with two equivalent SNdTm3 trigonal pyramids, edges with three equivalent SNd2Tm3 square pyramids, and edges with two equivalent SNd3Tm2 trigonal bipyramids.