Materials Data on Ca2V3Ni2AgO12 by Materials Project

Abstract

AgCa2Ni2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.57 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.75 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.62 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom.