Materials Data on Tb3GaFeS7 by Materials Project

Abstract

Tb3FeGaS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with four TbS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Tb–S bond distances ranging from 2.75–2.99 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.01 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with four TbS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Tb–S bond distances ranging from 2.76–3.00 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two TbS7 pentagonal bipyramids, edges with two TbS7 pentagonal bipyramids, faces with two equivalent FeS6 octahedra, and faces with two TbS7 pentagonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.44–2.59 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four TbS7 pentagonal bipyramids and edges with two TbS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.27–2.29 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tb3+ and two equivalent Fe2+ atoms to form distorted STb3Fe2 square pyramids that share corners with two equivalent STb3Fe2 square pyramids, corners with three equivalent STb3Ga tetrahedra, edges with four STb3Fe2 square pyramids, and faces with two STb3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Tb3+ and two equivalent Fe2+ atoms to form distorted STb3Fe2 square pyramids that share corners with two equivalent STb3Fe2 square pyramids, corners with three equivalent STb3Ga tetrahedra, edges with four STb3Fe2 square pyramids, and faces with two STb3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Tb3+ and two equivalent Fe2+ atoms to form distorted STb3Fe2 square pyramids that share corners with two equivalent STb3Fe2 square pyramids, corners with three equivalent STb3Ga tetrahedra, edges with four STb3Fe2 square pyramids, and faces with two STb3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Tb3+ and one Ga3+ atom to form distorted corner-sharing STb3Ga tetrahedra.