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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAgO2 by Materials Project

CaAgO2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.35 Å) and four longer (2.45 Å) Ca–O bond lengths. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.15–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAgO2 by Materials Project

CaAgO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight AgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (2.40 Å) and two longer (2.43 Å) Ca–O bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.19 Å) and two longer (2.67 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.15 Å) and four longer (2.59 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two Ag2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Ag2+ atoms to form distorted OCa2Ag4 octahedra that share corners with six equivalent OCa2Ag4 octahedra and edges with twelve OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAgO2 by Materials Project

CaAgO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ca–O bond lengths. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Ag2+ atoms to form a mixture of corner and edge-sharing OCa2Ag4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag2+ atoms to form OCa4Ag2 octahedra that share corners with six equivalent OCa4Ag2 octahedra and edges with twelve OCa2Ag4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ag2O5 by Materials Project

Ca2Ag2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.63 Å. Ag3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.06–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag3+ atoms to form distorted OCa4Ag2 octahedra that share corners with four equivalent OCa3Ag2 trigonal bipyramids, edges with two equivalent OCa4Ag2 octahedra, and faces with four equivalent OCa3Ag2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ag3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Ag3+ atoms to form distorted OCa3Ag2 trigonal bipyramids that share corners with two equivalent OCa4Ag2 octahedra, corners with six equivalent OCa3Ag2 trigonal bipyramids, an edgeedge with one OCa3Ag2 trigonal bipyramid, and faces with two equivalent OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AgO2)2 by Materials Project

Ca(AgO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ca–O bond lengths are 2.24 Å. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent AgO6 octahedra. All Ag–O bond lengths are 2.23 Å. O2- is bonded to one Ca2+ and three equivalent Ag3+ atoms to form a mixture of distorted corner and edge-sharing OCaAg3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AgO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗