Materials Data on Gd3MnAlS7 by Materials Project

Abstract

Gd3MnAlS7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the third Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the fourth Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. In the sixth Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six GdS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Gd–S bond distances ranging from 2.78–2.96 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three GdS7 pentagonal bipyramids, edges with three GdS7 pentagonal bipyramids, faces with two equivalent MnS6 octahedra, and faces with three GdS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.50–2.66 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three GdS7 pentagonal bipyramids, edges with three GdS7 pentagonal bipyramids, faces with two equivalent MnS6 octahedra, and faces with three GdS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.50–2.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six GdS7 pentagonal bipyramids and edges with three GdS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six GdS7 pentagonal bipyramids and edges with three GdS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the second S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the third S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the fourth S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the fifth S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the sixth S2- site, S2- is bonded to three Gd3+ and two Mn2+ atoms to form distorted SGd3Mn2 square pyramids that share corners with two equivalent SGd3Mn2 square pyramids, corners with three SGd3Al tetrahedra, edges with four SGd3Mn2 square pyramids, and faces with two SGd3Mn2 square pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded to three Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra. In the fourteenth S2- site, S2- is bonded to three Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra.