Materials Data on Ca(AgO2)2 by Materials Project
Ca(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Ca–O bond distances ranging from 2.24–2.31 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three AgO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.38 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent AgO6 octahedra. There are four shorter (2.30 Å) and two longer (2.36 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.36 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. There are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three CaO4 tetrahedra, corners with three AgO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.37 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.37 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ag–O bond distances ranging from 2.19–2.27 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three CaO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.04–2.22 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ag–O bond distances ranging from 2.10–2.28 Å. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.14 Å) and three longer (2.19 Å) Ag–O bond lengths. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.19 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Ag–O bond distances ranging from 2.18–2.23 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three CaO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.33 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ag–O bond distances ranging from 2.19–2.35 Å. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.11–2.20 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ag–O bond distances ranging from 2.16–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share corners with two OCa2Ag2 tetrahedra, corners with seven OCaAg3 trigonal pyramids, an edgeedge with one OCa2Ag2 tetrahedra, and an edgeedge with one OCa2Ag2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form distorted OCa2Ag2 trigonal pyramids that share corners with two equivalent OCa2Ag2 tetrahedra, corners with seven OCaAg3 trigonal pyramids, and edges with two equivalent OCa2Ag2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ag3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share a cornercorner with one OCa2Ag2 tetrahedra, corners with five OCaAg3 trigonal pyramids, and an edgeedge with one OCa2Ag2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with five OCa2Ag2 tetrahedra, corners with four OCaAg3 trigonal pyramids, and edges with two OCaAg3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four equivalent OCa2Ag2 tetrahedra, corners with five OCaAg3 trigonal pyramids, and edges with two equivalent OCaAg3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four equivalent OCa2Ag2 tetrahedra and corners with two equivalent OCaAg3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share corners with two equivalent OCa2Ag2 tetrahedra and corners with seven OCaAg3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ag3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four OCa2Ag2 tetrahedra, corners with two OCaAg3 trigonal pyramids, and edges with two OCaAg3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with three equivalent OCa2Ag2 tetrahedra and edges with two equivalent OCaAg3 trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1321156
- Report Number(s):
- mvc-4859
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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