Materials Data on NaV4Cd3O12 by Materials Project

Abstract

NaV4Cd3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. There are two inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.67 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two V+4.25+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V+4.25+, and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V+4.25+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+4.25+ and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+4.25+ and two Cd2+ atoms.