Materials Data on Nd2MgS4 by Materials Project

Abstract

MgNd2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one NdS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four NdS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four NdS6 octahedra, and edges with three NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–S bond distances ranging from 2.53–2.97 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one NdS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four NdS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four NdS6 octahedra, and edges with three NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Mg–S bond distances ranging from 2.53–2.86 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent NdS6 octahedra, corners with four NdS7 pentagonal bipyramids, an edgeedge with one NdS6 octahedra, edges with four MgS6 octahedra, and edges with three NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Nd–S bond distances ranging from 2.77–2.85 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent NdS6 octahedra, corners with four NdS7 pentagonal bipyramids, an edgeedge with one NdS6 octahedra, edges with four MgS6 octahedra, and edges with three NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Nd–S bond distances ranging from 2.77–2.87 Å. In the third Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four NdS6 octahedra, edges with three MgS6 octahedra, edges with three NdS6 octahedra, and faces with two equivalent NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–72°. There are a spread of Nd–S bond distances ranging from 2.82–3.10 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four NdS6 octahedra, edges with three MgS6 octahedra, edges with three NdS6 octahedra, and faces with two equivalent NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–71°. There are a spread of Nd–S bond distances ranging from 2.81–3.12 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Nd3+ atoms to form distorted SNd3Mg2 trigonal bipyramids that share corners with two equivalent SNd3Mg2 square pyramids, corners with three equivalent SNd3Mg tetrahedra, corners with two equivalent SNd3Mg2 trigonal bipyramids, edges with five SNd3Mg2 square pyramids, and edges with three SNd3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Nd3+ atoms to form distorted SNd3Mg2 trigonal bipyramids that share corners with six SNd3Mg2 square pyramids, corners with two equivalent SNd3Mg tetrahedra, corners with two equivalent SNd3Mg2 trigonal bipyramids, edges with three SNd3Mg2 square pyramids, an edgeedge with one SNd3Mg tetrahedra, and edges with three SNd3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Nd3+ atoms to form distorted SNd3Mg2 square pyramids that share a cornercorner with one SNd3Mg tetrahedra, corners with eight SNd3Mg2 trigonal bipyramids, edges with four SNd3Mg2 square pyramids, an edgeedge with one SNd3Mg tetrahedra, and edges with two SNd3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Nd3+ atoms to form distorted SNd3Mg2 square pyramids that share corners with two equivalent SNd4Mg square pyramids, a cornercorner with one SNd3Mg tetrahedra, corners with six SNd3Mg2 trigonal bipyramids, edges with three SNd3Mg2 square pyramids, an edgeedge with one SNd3Mg tetrahedra, and edges with three SNd3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Nd3+ atoms to form distorted SNd4Mg square pyramids that share corners with two equivalent SNd3Mg2 square pyramids, corners with two equivalent SNd3Mg tetrahedra, corners with two equivalent SNd4Mg trigonal bipyramids, edges with three SNd3Mg2 square pyramids, an edgeedge with one SNd3Mg tetrahedra, and edges with five SNd3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Nd3+ atoms to form distorted SNd4Mg trigonal bipyramids that share corners with eight SNd3Mg2 square pyramids, corners with three equivalent SNd3Mg tetrahedra, edges with two SNd3Mg2 square pyramids, and edges with four SNd3Mg2 trigonal bipyramids.