Materials Data on NdTmS3 by Materials Project

Abstract

TmNdS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Tm–S bond distances ranging from 2.61–2.77 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Tm–S bond distances ranging from 2.64–2.79 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.96 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.93 Å. There are four inequivalent Nd3+ sites. In the first 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 2.88–3.02 Å. In the second 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 2.83–3.32 Å. In the third 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 2.89–2.97 Å. In the fourth 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 2.87–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Nd3+ atoms to form distorted SNd3Tm2 trigonal bipyramids that share corners with six SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with four SNd4Tm square pyramids, edges with four equivalent SNd3Tm2 trigonal bipyramids, and an edgeedge with one SNd2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two Nd3+ atoms to form distorted SNd2Tm2 trigonal pyramids that share corners with two equivalent SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with six SNd3Tm2 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two equivalent SNd4Tm square pyramids, and an edgeedge with one SNd3Tm2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Nd3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Nd3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 trigonal bipyramids that share corners with four equivalent SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with four equivalent SNd2Tm3 trigonal bipyramids, and a faceface with one SNd4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm square pyramids that share corners with two equivalent SNd2Tm3 square pyramids, a cornercorner with one SNd2Tm2 tetrahedra, corners with four SNd3Tm2 trigonal bipyramids, edges with three SNd4Tm square pyramids, edges with four SNd3Tm2 trigonal bipyramids, and edges with two equivalent SNd2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm2 tetrahedra that share corners with six SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with four SNd3Tm2 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, an edgeedge with one SNd4Tm square pyramid, and an edgeedge with one SNd4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Nd3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm trigonal bipyramids that share corners with four SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two SNd4Tm square pyramids, an edgeedge with one SNd2Tm2 tetrahedra, and edges with two equivalent SNd4Tm trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four Nd3+ atoms. In the eleventh S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm square pyramids that share corners with two equivalent SNd2Tm2 tetrahedra, corners with six SNd2Tm3 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two equivalent SNd4Tm square pyramids, an edgeedge with one SNd2Tm2 tetrahedra, an edgeedge with one SNd4Tm trigonal bipyramid, and a faceface with one SNd2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 square pyramids that share corners with two equivalent SNd4Tm square pyramids, corners with three equivalent SNd2Tm2 tetrahedra, corners with four equivalent SNd3Tm2 trigonal bipyramids, edges with five SNd4Tm square pyramids, and an edgeedge with one SNd3Tm2 trigonal bipyramid.