Materials Data on NaNd(GaSe2)4 by Materials Project

Abstract

NaNd(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.33 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.13 Å) and four longer (3.16 Å) Nd–Se bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) Nd–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 one shorter (2.42 Å) and three longer (2.46 Å) Ga–Se bond lengths. In the second 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 2.43–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded to one Na1+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeNaNdGa2 trigonal pyramids.