Materials Data on DyGaSe3 by Materials Project

Abstract

DyGaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with eight equivalent GaSe5 square pyramids, edges with six equivalent DySe7 pentagonal bipyramids, and a faceface with one GaSe5 square pyramid. There are a spread of Dy–Se bond distances ranging from 2.82–2.99 Å. Ga3+ is bonded to five Se2- atoms to form distorted GaSe5 square pyramids that share corners with eight equivalent DySe7 pentagonal bipyramids, edges with two equivalent GaSe5 square pyramids, and a faceface with one DySe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.88 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeDy3Ga trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ga3+ atoms.