Materials Data on Sm(GaSe2)2 by Materials Project

Sm(GaSe2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.15 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.07 Å) and four longer (3.13 Å) Sm–Se bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.06 Å) and four longer (3.11 Å) Sm–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 edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.47–2.54 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 trigonal pyramids. There are three shorter (2.54 Å) and one longer (2.56 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two Sm2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeSm2Ga2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm2+ and two equivalent Ga3+ atoms.