Materials Data on Ca(MoO2)2 by Materials Project

Ca(MoO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ca–O bond distances ranging from 2.19–2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the second Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Mo–O bond distances ranging from 1.99–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.28 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the fifth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.16–2.26 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–77°. There are a spread of Mo–O bond distances ranging from 2.09–2.25 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.36 Å. In the ninth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the tenth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.32 Å. In the eleventh Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Mo–O bond distances ranging from 2.07–2.26 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Mo–O bond distances ranging from 1.98–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.

二钼酸钙（Ca(MoO₂)₂）具有类尖晶石结构，结晶于三斜晶系P1空间群，其结构为三维骨架。存在六个不等价的Ca²+位点：在第一个Ca²+位点中，Ca²+与四个O²-原子配位，形成CaO₄四面体，该四面体分别与三个CaO₆八面体和九个MoO₆八面体共用顶点，共顶八面体的倾斜角范围为54°~64°，Ca—O键长分布于2.19~2.27 Å之间。在第二个Ca²+位点中，Ca²+与六个O²-原子配位，形成CaO₆八面体，该八面体与六个MoO₄四面体共用顶点，与两个CaO₆八面体共用边，同时与四个MoO₆八面体共用边，Ca—O键长分布于2.30~2.39 Å之间。在第三个Ca²+位点中，Ca²+与六个O²-原子配位，形成CaO₆八面体，该八面体与两组等价的CaO₄四面体各共用两个顶点、与四个MoO₄四面体共用顶点，与一个CaO₆八面体共用一条边，同时与五个MoO₆八面体共用边，Ca—O键长分布于2.26~2.42 Å之间。在第四个Ca²+位点中，Ca²+与六个O²-原子配位，形成CaO₆八面体，该八面体与六个MoO₄四面体共用顶点，与两个CaO₆八面体共用边，同时与四个MoO₆八面体共用边，Ca—O键长分布于2.30~2.40 Å之间。在第五个Ca²+位点中，Ca²+与六个O²-原子配位，形成CaO₆八面体，该八面体与六个MoO₄四面体共用顶点，与两个CaO₆八面体共用边，同时与四个MoO₆八面体共用边，Ca—O键长分布于2.32~2.39 Å之间。在第六个Ca²+位点中，Ca²+与六个O²-原子配位，形成CaO₆八面体，该八面体与一个CaO₄四面体共用一个顶点、与五个MoO₄四面体共用顶点，与一个CaO₆八面体共用一条边，同时与五个MoO₆八面体共用边，Ca—O键长分布于2.25~2.48 Å之间。存在十二个不等价的Mo³+位点：在第一个Mo³+位点中，Mo³+与六个O²-原子配位，形成MoO₆八面体，该八面体与两组等价的CaO₄四面体各共用两个顶点、与四个MoO₄四面体共用顶点，与三个CaO₆八面体共用边，同时与三个MoO₆八面体共用边，Mo—O键长分布于2.13~2.28 Å之间。在第二个Mo³+位点中，Mo³+与四个O²-原子配位，形成MoO₄四面体，该四面体与六个CaO₆八面体和六个MoO₆八面体均共用顶点，共顶八面体的倾斜角范围为43°~66°，Mo—O键长分布于1.99~2.21 Å之间。在第三个Mo³+位点中，Mo³+与六个O²-原子配位，形成MoO₆八面体，该八面体与三组等价的CaO₄四面体各共用三个顶点、与三组等价的MoO₄四面体各共用三个顶点，与两个CaO₆八面体共用边，同时与四个MoO₆八面体共用边，Mo—O键长分布于2.08~2.28 Å之间。在第四个Mo³+位点中，Mo³+与六个O²-原子配位，形成MoO₆八面体，该八面体与两组等价的CaO₄四面体各共用两个顶点、与四个MoO₄四面体共用顶点，与三个CaO₆八面体共用边，同时与三个MoO₆八面体共用边，Mo—O键长分布于2.13~2.28 Å之间。在第五个Mo³+位点中，Mo³+与六个O²-原子配位，形成MoO₆八面体，该八面体与六个MoO₄四面体共用顶点，与两个等价的MoO₆八面体共用边，同时与四个CaO₆八面体共用边，Mo—O键长分布于2.16~2.26 Å之间。在第六个Mo³+位点中，Mo³+与四个O²-原子配位，形成MoO₄四面体，该四面体与六个CaO₆八面体和六个MoO₆八面体均共用顶点，共顶八面体的倾斜角范围为44°~77°，Mo—O键长分布于2.09~2.25 Å之间。在第七个Mo³+位点中，Mo³+与六个O²-原子配位，形成MoO₆八面体，该八面体与六个MoO₄四面体共用顶点，与两个等价的MoO₆八面体共用边，同时与四个CaO₆八面体共用边，Mo—O键长分布于2.15~2.24 Å之间。在第八个Mo³+位点中，Mo³+与六个O²-原子配位，形成MoO₆八面体，该八面体与一个CaO₄四面体共用一个顶点、与五个MoO₄四面体共用顶点，与三个CaO₆八面体共用边，同时与三个MoO₆八面体共用边，Mo—O键长分布于2.10~2.36 Å之间。在第九个Mo³+位点中，Mo³+与四个O²-原子配位，形成MoO₄四面体，该四面体与六个CaO₆八面体和六个MoO₆八面体均共用顶点，共顶八面体的倾斜角范围为44°~71°，Mo—O键长分布于2.08~2.20 Å之间。在第十个Mo³+位点中，Mo³+与六个O²-原子配位，形成MoO₆八面体，该八面体与一个CaO₄四面体共用一个顶点、与五个MoO₄四面体共用顶点，与三个CaO₆八面体共用边，同时与三个MoO₆八面体共用边，Mo—O键长分布于2.13~2.32 Å之间。在第十一个Mo³+位点中，Mo³+与四个O²-原子配位，形成MoO₄四面体，该四面体与六个CaO₆八面体和六个MoO₆八面体均共用顶点，共顶八面体的倾斜角范围为46°~76°，Mo—O键长分布于2.07~2.26 Å之间。在第十二个Mo³+位点中，Mo³+与四个O²-原子配位，形成MoO₄四面体，该四面体与三个CaO₆八面体和九个MoO₆八面体均共用顶点，共顶八面体的倾斜角范围为48°~62°，Mo—O键长分布于1.98~2.04 Å之间。存在二十四个不等价的O²-位点：在第一个O²-位点中，O²-以畸变矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第二个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。在第三个O²-位点中，O²-以畸变矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第四个O²-位点中，O²-与一个Ca²+和三个Mo³+原子结合，形成畸变共顶OCaMo₃三角锥结构。在第五个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第六个O²-位点中，O²-与一个Ca²+和三个Mo³+原子结合，形成共顶OCaMo₃三角锥结构。在第七个O²-位点中，O²-以三角锥配位几何与一个Ca²+和三个Mo³+原子结合。在第八个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第九个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第十个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。在第十一个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。在第十二个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第十三个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第十四个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。在第十五个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第十六个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第十七个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第十八个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。在第十九个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。在第二十个O²-位点中，O²-以矩形跷板式配位几何与两个Ca²+和两个Mo³+原子结合。在第二十一个O²-位点中，O²-以矩形跷板式配位几何与四个Mo³+原子结合。在第二十二个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。在第二十三个O²-位点中，O²-以三角锥配位几何与一个Ca²+和三个Mo³+原子结合。在第二十四个O²-位点中，O²-以矩形跷板式配位几何与一个Ca²+和三个Mo³+原子结合。