Materials Data on Ca2AlAgO5 by Materials Project

Abstract

Ca2AgAlO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ag–O bond distances ranging from 2.04–2.41 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ag–O bond distances ranging from 2.04–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ag3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ag3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ag3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ag3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ag3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ag3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ag3+ atoms.