Materials Data on Nd4Ga2S5O4 by Materials Project

Abstract

Nd4Ga2S5O4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The Nd–S bond length is 3.12 Å. There are a spread of Nd–O bond distances ranging from 2.33–2.40 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.43 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.93 Å) and one longer (3.10 Å) Nd–S bond lengths. There are a spread of Nd–O bond distances ranging from 2.31–2.35 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two S2- and four O2- atoms. There are one shorter (3.06 Å) and one longer (3.15 Å) Nd–S bond lengths. There are a spread of Nd–O bond distances ranging from 2.33–2.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Nd3+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ga3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ga3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.