Materials Data on Dy3GaFeSe7 by Materials Project

Dy3FeGaSe7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.84–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.85–3.13 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.85–3.13 Å. Fe2+ is bonded to six Se2- atoms to form face-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.53–2.59 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.41 Å) Ga–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded to three Dy3+ and one Ga3+ atom to form distorted corner-sharing SeDy3Ga tetrahedra. In the fifth Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four SeDy3Fe2 square pyramids, and faces with two SeDy3Fe2 square pyramids. In the sixth Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four SeDy3Fe2 square pyramids, and faces with two SeDy3Fe2 square pyramids. In the seventh Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four SeDy3Fe2 square pyramids, and faces with two SeDy3Fe2 square pyramids.