Materials Data on Nd(HoS2)3 by Materials Project

Abstract

Nd(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ho–S bond distances ranging from 2.69–2.92 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ho–S bond distances ranging from 2.65–2.78 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one Nd3+ atom to form distorted SNdHo3 trigonal pyramids that share corners with two equivalent SNd2Ho3 square pyramids, corners with four SNd2Ho3 trigonal bipyramids, corners with four SNdHo3 trigonal pyramids, edges with three equivalent SNd2Ho3 square pyramids, and edges with two equivalent SNd3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three equivalent SNd2Ho3 square pyramids, corners with four equivalent SNd2Ho3 trigonal bipyramids, corners with four SNdHo3 trigonal pyramids, an edgeedge with one SNd2Ho3 trigonal bipyramid, and edges with two equivalent SHo4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Nd3+ atoms to form distorted SNd2Ho3 square pyramids that share corners with six SNd2Ho3 trigonal bipyramids, corners with five SNdHo3 trigonal pyramids, edges with four equivalent SNd2Ho3 square pyramids, edges with two SNd2Ho3 trigonal bipyramids, and edges with three equivalent SNdHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Nd3+ atoms to form distorted SNd2Ho3 trigonal bipyramids that share corners with two equivalent SNd2Ho3 square pyramids, corners with two equivalent SNd3Ho2 trigonal bipyramids, corners with seven SNdHo3 trigonal pyramids, an edgeedge with one SNd2Ho3 square pyramid, edges with five SNd2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Nd3+ atoms to form distorted SNd3Ho2 trigonal bipyramids that share corners with four equivalent SNd2Ho3 square pyramids, corners with two equivalent SNd2Ho3 trigonal bipyramids, a cornercorner with one SNdHo3 trigonal pyramid, an edgeedge with one SNd2Ho3 square pyramid, edges with seven SNd2Ho3 trigonal bipyramids, and edges with two equivalent SNdHo3 trigonal pyramids.