Materials Data on Eu(GaSe2)2 by Materials Project

EuGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.23–3.28 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.23 Å) and four longer (3.25 Å) Eu–Se bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Eu–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Eu2+ and two equivalent Ga3+ atoms.