DOE OSTI2020
Ca(AgO2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 2.43–2.67 Å. In the second 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 2.43–2.66 Å. In the third 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 2.43–2.66 Å. In the fourth 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 2.42–2.66 Å. There are eight inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the fifth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the sixth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the eighth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms.