Materials Data on V3Se2NO12 by Materials Project

Abstract

(V3(SeO6)2)2N2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules and two V3(SeO6)2 sheets oriented in the (0, 1, 0) direction. In each V3(SeO6)2 sheet, there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.71–2.10 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.71–2.10 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.