Materials Data on Ca2TaAgO6 by Materials Project

Abstract

Ca2TaAgO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.61 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.06–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ta5+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form corner-sharing OCa2Ag2 tetrahedra.