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.

Ca(AgO₂)₂ 具有类尖晶石（spinel-like）结构，结晶于单斜晶系（monoclinic）Cm空间群（Cm space group），其结构为三维骨架结构。体系内存在8个非等效的Ca²+格位：
在第1个Ca²+格位中，Ca²+与4个O²-原子配位，形成CaO₄四面体（CaO₄ tetrahedra），该四面体与3个CaO₆八面体（CaO₆ octahedra）共顶，同时与9个AgO₆八面体（AgO₆ octahedra）共顶。共顶八面体的倾斜角范围为52°~63°，Ca-O键长分布在2.24~2.31 Å之间。
在第2个Ca²+格位中，Ca²+与6个O²-原子配位，形成畸变的CaO₆八面体（distorted CaO₆ octahedra），该八面体与3个CaO₄四面体共顶、与3个AgO₄四面体共顶，同时与6个AgO₆八面体共边。Ca-O键长分布在2.32~2.37 Å之间。
在第3个Ca²+格位中，Ca²+与4个O²-原子配位，形成CaO₄四面体，该四面体与3个CaO₆八面体共顶，同时与9个AgO₆八面体共顶。共顶八面体的倾斜角范围为56°~64°，Ca-O键长分布在2.24~2.33 Å之间。
在第4个Ca²+格位中，Ca²+与6个O²-原子配位，形成CaO₆八面体，该八面体与2个等价的CaO₄四面体共顶、与4个AgO₄四面体共顶，与1个CaO₆八面体共边，同时与5个AgO₆八面体共边。Ca-O键长分布在2.30~2.38 Å之间。
在第5个Ca²+格位中，Ca²+与6个O²-原子配位，形成CaO₆八面体，该八面体与6个AgO₄四面体共顶、与2个CaO₆八面体共边，同时与4个等价的AgO₆八面体共边。其Ca-O键长包含4个较短键长（2.30 Å）与2个较长键长（2.36 Å）。
在第6个Ca²+格位中，Ca²+与6个O²-原子配位，形成CaO₆八面体，该八面体与6个AgO₄四面体共顶、与2个CaO₆八面体共边，同时与4个AgO₆八面体共边。Ca-O键长分布在2.30~2.43 Å之间。
在第7个Ca²+格位中，Ca²+与6个O²-原子配位，形成CaO₆八面体，该八面体与1个CaO₄四面体共顶、与5个AgO₄四面体共顶，与1个CaO₆八面体共边，同时与5个AgO₆八面体共边。Ca-O键长分布在2.32~2.36 Å之间。
在第8个Ca²+格位中，Ca²+与6个O²-原子配位，形成CaO₆八面体，该八面体与6个AgO₄四面体共顶、与2个CaO₆八面体共边，同时与4个AgO₆八面体共边。Ca-O键长分布在2.30~2.39 Å之间。
体系内存在12个非等效的Ag³+格位：
在第1个Ag³+格位中，Ag³+与6个O²-原子配位，形成AgO₆八面体，该八面体与3个CaO₄四面体共顶、与3个AgO₄四面体共顶，与2个等价的CaO₆八面体共边，同时与4个AgO₆八面体共边。Ag-O键长分布在2.10~2.37 Å之间。
在第2个Ag³+格位中，Ag³+与6个O²-原子配位，形成AgO₆八面体，该八面体与3个等价的CaO₄四面体共顶、与3个等价的AgO₄四面体共顶，与2个CaO₆八面体共边，同时与4个AgO₆八面体共边。Ag-O键长分布在2.10~2.37 Å之间。
在第3个Ag³+格位中，Ag³+与4个O²-原子配位，形成AgO₄四面体，该四面体与6个CaO₆八面体共顶、与6个AgO₆八面体共顶。共顶八面体的倾斜角范围为55°~63°，Ag-O键长分布在2.19~2.27 Å之间。
在第4个Ag³+格位中，Ag³+与6个O²-原子配位，形成AgO₆八面体，该八面体与2个等价的CaO₄四面体共顶、与4个AgO₄四面体共顶，与3个CaO₆八面体共边，同时与3个AgO₆八面体共边。Ag-O键长分布在2.04~2.22 Å之间。
在第5个Ag³+格位中，Ag³+与4个O²-原子配位，形成AgO₄四面体，该四面体与3个CaO₆八面体共顶、与9个AgO₆八面体共顶。共顶八面体的倾斜角范围为54°~66°，Ag-O键长分布在2.10~2.28 Å之间。
在第6个Ag³+格位中，Ag³+与4个O²-原子配位，形成AgO₄四面体，该四面体与6个CaO₆八面体共顶、与6个AgO₆八面体共顶。共顶八面体的倾斜角范围为53°~64°，其Ag-O键长包含1个较短键长（2.14 Å）与3个较长键长（2.19 Å）。
在第7个Ag³+格位中，Ag³+与6个O²-原子配位，形成AgO₆八面体，该八面体与6个AgO₄四面体共顶、与2个等价的AgO₆八面体共边，同时与4个CaO₆八面体共边。Ag-O键长分布在2.06~2.19 Å之间。
在第8个Ag³+格位中，Ag³+与4个O²-原子配位，形成AgO₄四面体，该四面体与6个CaO₆八面体共顶、与6个AgO₆八面体共顶。共顶八面体的倾斜角范围为53°~66°，Ag-O键长分布在2.18~2.23 Å之间。
在第9个Ag³+格位中，Ag³+与6个O²-原子配位，形成AgO₆八面体，该八面体与1个CaO₄四面体共顶、与5个AgO₄四面体共顶，与3个CaO₆八面体共边，同时与3个AgO₆八面体共边。Ag-O键长分布在2.06~2.33 Å之间。
在第10个Ag³+格位中，Ag³+与4个O²-原子配位，形成AgO₄四面体，该四面体与6个CaO₆八面体共顶、与6个AgO₆八面体共顶。共顶八面体的倾斜角范围为55°~64°，Ag-O键长分布在2.19~2.35 Å之间。
在第11个Ag³+格位中，Ag³+与6个O²-原子配位，形成AgO₆八面体，该八面体与3个等价的CaO₄四面体共顶、与3个等价的AgO₄四面体共顶，与2个CaO₆八面体共边，同时与4个AgO₆八面体共边。Ag-O键长分布在2.11~2.20 Å之间。
在第12个Ag³+格位中，Ag³+与4个O²-原子配位，形成AgO₄四面体，该四面体与3个CaO₆八面体共顶、与9个AgO₆八面体共顶。共顶八面体的倾斜角范围为51°~68°，Ag-O键长分布在2.16~2.35 Å之间。
体系内另有24个非等效的O²-格位：
在第1个O²-格位中，O²-与2个Ca²+和2个Ag³+原子配位，形成畸变的OCa₂Ag₂四面体（OCa₂Ag₂ tetrahedra），该多面体与2个OCa₂Ag₂四面体共顶、与7个OCaAg₃三角锥（OCaAg₃ trigonal pyramids）共顶，与1个OCa₂Ag₂四面体共边，同时与1个OCa₂Ag₂三角锥共边。
在第2个O²-格位中，O²-与2个Ca²+和2个等价的Ag³+原子配位，形成畸变的OCa₂Ag₂三角锥，该多面体与2个等价的OCa₂Ag₂四面体共顶、与7个OCaAg₃三角锥共顶，同时与2个等价的OCa₂Ag₂四面体共边。
在第3个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第4个O²-格位中，O²-以矩形跷跷板状配位几何与4个Ag³+原子配位。
在第5个O²-格位中，O²-与2个Ca²+和2个Ag³+原子配位，形成畸变的OCa₂Ag₂四面体，该多面体与1个OCa₂Ag₂四面体共顶、与5个OCaAg₃三角锥共顶，同时与1个OCa₂Ag₂四面体共边。
在第6个O²-格位中，O²-与1个Ca²+和3个Ag³+原子配位，形成畸变的OCaAg₃三角锥，该多面体与5个OCa₂Ag₂四面体共顶、与4个OCaAg₃三角锥共顶，同时与2个OCaAg₃三角锥共边。
在第7个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第8个O²-格位中，O²-与1个Ca²+和3个Ag³+原子配位，形成畸变的OCaAg₃三角锥，该多面体与4个等价的OCa₂Ag₂四面体共顶、与5个OCaAg₃三角锥共顶，同时与2个等价的OCaAg₃三角锥共边。
在第9个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第10个O²-格位中，O²-以畸变矩形跷跷板状配位几何与2个Ca²+和2个Ag³+原子配位。
在第11个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第12个O²-格位中，O²-以畸变矩形跷跷板状配位几何与2个Ca²+和2个Ag³+原子配位。
在第13个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第14个O²-格位中，O²-与1个Ca²+和3个Ag³+原子配位，形成畸变的OCaAg₃三角锥，该多面体与4个等价的OCa₂Ag₂四面体共顶、与2个等价的OCaAg₃三角锥共顶。
在第15个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第16个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第17个O²-格位中，O²-以矩形跷跷板状配位几何与2个Ca²+和2个Ag³+原子配位。
在第18个O²-格位中，O²-以畸变矩形跷跷板状配位几何与2个Ca²+和2个Ag³+原子配位。
在第19个O²-格位中，O²-与2个Ca²+和2个等价的Ag³+原子配位，形成畸变的OCa₂Ag₂四面体，该多面体与2个等价的OCa₂Ag₂四面体共顶、与7个OCaAg₃三角锥共顶。
在第20个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第21个O²-格位中，O²-以矩形跷跷板状配位几何与1个Ca²+和3个Ag³+原子配位。
在第22个O²-格位中，O²-以矩形跷跷板状配位几何与4个Ag³+原子配位。
在第23个O²-格位中，O²-与1个Ca²+和3个Ag³+原子配位，形成畸变的OCaAg₃三角锥，该多面体与4个OCa₂Ag₂四面体共顶、与2个OCaAg₃三角锥共顶，同时与2个OCaAg₃三角锥共边。
在第24个O²-格位中，O²-与1个Ca²+和3个Ag³+原子配位，形成畸变的OCaAg₃三角锥，该多面体与3个等价的OCa₂Ag₂四面体共顶，同时与2个等价的OCaAg₃三角锥共边。