Materials Data on Eu5V3S6O7 by Materials Project

Abstract

Eu5V3S6O7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Eu+2.20+ sites. In the first Eu+2.20+ site, Eu+2.20+ is bonded in a 4-coordinate geometry to two equivalent S2- and four O2- atoms. Both Eu–S bond lengths are 2.98 Å. There are three shorter (2.38 Å) and one longer (2.70 Å) Eu–O bond lengths. In the second Eu+2.20+ site, Eu+2.20+ is bonded in a 9-coordinate geometry to one S2- and four O2- atoms. The Eu–S bond length is 3.16 Å. There are two shorter (2.29 Å) and two longer (2.51 Å) Eu–O bond lengths. In the third Eu+2.20+ site, Eu+2.20+ is bonded in a 5-coordinate geometry to four S2- and five O2- atoms. There are two shorter (2.99 Å) and two longer (3.15 Å) Eu–S bond lengths. There are a spread of Eu–O bond distances ranging from 2.44–2.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted linear geometry to four S2- and two O2- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) V–S bond lengths. There is one shorter (1.82 Å) and one longer (1.85 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.43 Å) and two longer (2.57 Å) V–S bond lengths. Both V–O bond lengths are 1.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Eu+2.20+, two equivalent V5+, and six O2- atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Eu+2.20+ and two equivalent V5+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Eu+2.20+ and two equivalent V5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Eu+2.20+ and two equivalent V5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Eu+2.20+ and one V5+ atom to form a mixture of distorted corner and edge-sharing OEu3V tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.20+, one V5+, and two equivalent S2- atoms. In the third O2- site, O2- is bonded to four Eu+2.20+ and two equivalent S2- atoms to form edge-sharing OEu4S2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.20+ and one V5+ atom.