Materials Data on La2Nb3(SO4)2 by Materials Project

Abstract

La2Nb3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.18 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.41 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.47 Å) and two longer (2.75 Å) Nb–S bond lengths. Both Nb–O bond lengths are 2.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Nb+4.67+ atoms.