Materials Data on Yb(GaS2)2 by Materials Project
Yb(GaS2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.97–3.07 Å. In the second Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.05 Å) Yb–S bond lengths. In the third Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.00 Å) and four longer (3.03 Å) Yb–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Yb2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two Yb2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing SYb2Ga2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Yb2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb2+ and two Ga3+ atoms.