Materials Data on BaMg30CoO32 by Materials Project

BaMg30CoO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.41 Å) and two longer (2.42 Å) Ba–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent CoO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.21 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.21 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.24 Å) Co–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Co2+ atom to form OMg5Co octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Co2+ atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 1.91 Å. In the seventh O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 1.91–2.24 Å. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the eleventh O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.24 Å. In the twelfth O2- site, O2- is bonded to five Mg2+ and one Co2+ atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.10–2.21 Å. In the thirteenth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.23 Å) and two longer (2.24 Å) O–Mg bond lengths.

BaMg₃₀CoO₃₂为衍生自碳化钼MAX相（MAX Phase）的晶体材料，其结构为三维骨架，结晶于四方晶系的P4/mmm空间群。Ba²⁺与六个O²⁻原子成键，形成BaO₆八面体，该八面体与六个MgO₆八面体共顶角，并与十二个MgO₆八面体共边；其共顶角八面体倾斜角为0°。Ba–O键长分为两组，四个较短键长为2.41 Å，两个较长键长为2.42 Å。
存在八个不等价的Mg²⁺位点。在第一个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键形成MgO₆八面体，该八面体与两个等价的BaO₆八面体共顶角、与两个等价的MgO₆八面体共顶角、与两个等价的CoO₆八面体共顶角，并与十二个MgO₆八面体共边；其共顶角八面体倾斜角为0°。Mg–O键长分为两组，两个较短键长为1.91 Å，四个较长键长为2.21 Å。
在第二个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键形成MgO₆八面体，该八面体与两个等价的CoO₆八面体共顶角、与四个等价的MgO₆八面体共顶角，并与十二个MgO₆八面体共边；其共顶角八面体倾斜角为0°。Mg–O键长分为两组，两个较短键长为2.10 Å，四个较长键长为2.16 Å。
在第三个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键，形成兼具共边与共顶角连接的MgO₆八面体；其共顶角八面体倾斜角为0°，Mg–O键距分布范围为2.11~2.17 Å。
在第四个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键形成MgO₆八面体，该八面体与两个等价的BaO₆八面体共顶角、与四个等价的MgO₆八面体共顶角，并与十二个MgO₆八面体共边；其共顶角八面体倾斜角为0°。Mg–O键长分为两组，两个较短键长为1.92 Å，四个较长键长为2.21 Å。
在第五个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键形成MgO₆八面体，该八面体与六个MgO₆八面体共顶角、与一个BaO₆八面体共边、与一个CoO₆八面体共边，并与十个MgO₆八面体共边；其共顶角八面体倾斜角范围为1°~10°，Mg–O键距分布范围为2.10~2.23 Å。
在第六个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键，形成兼具共边与共顶角连接的MgO₆八面体；其共顶角八面体倾斜角范围为0°~3°，Mg–O键距分布范围为2.15~2.18 Å。
在第七个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键形成MgO₆八面体，该八面体与六个MgO₆八面体共顶角、与一个CoO₆八面体共边，并与十一个MgO₆八面体共边；其共顶角八面体倾斜角范围为1°~3°，Mg–O键距分布范围为2.15~2.18 Å。
在第八个Mg²⁺位点中，Mg²⁺与六个O²⁻原子成键形成MgO₆八面体，该八面体与六个MgO₆八面体共顶角、与一个BaO₆八面体共边，并与十一个MgO₆八面体共边；其共顶角八面体倾斜角范围为1°~9°，Mg–O键距分布范围为2.09~2.24 Å。
Co²⁺与六个O²⁻原子成键形成CoO₆八面体，该八面体与六个MgO₆八面体共顶角，并与十二个MgO₆八面体共边；其共顶角八面体倾斜角为0°。Co–O键长分为两组，四个较短键长为2.12 Å，两个较长键长为2.24 Å。
存在十三个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与五个Mg²⁺和一个Co²⁺原子成键，形成OMg₅Co八面体，该八面体与六个OMg₅Co八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~3°。
在第二个O²⁻位点中，O²⁻与六个Mg²⁺原子成键形成OMg₆八面体，该八面体与六个OMg₅Co八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~4°。
在第三个O²⁻位点中，O²⁻与一个Ba²⁺和五个Mg²⁺原子成键，形成兼具共边与共顶角连接的OBaMg₅八面体；其共顶角八面体倾斜角范围为0°~4°。
在第四个O²⁻位点中，O²⁻与六个Mg²⁺原子成键形成OMg₆八面体，该八面体与六个等价的OMg₆八面体共顶角，并与十二个OMg₅Co八面体共边；其共顶角八面体倾斜角范围为1°~5°。
在第五个O²⁻位点中，O²⁻与五个Mg²⁺和一个Co²⁺原子成键，形成兼具共边与共顶角连接的OMg₅Co八面体；其共顶角八面体倾斜角范围为0°~4°。
在第六个O²⁻位点中，O²⁻与一个Ba²⁺和五个Mg²⁺原子成键，形成OBaMg₅八面体，该八面体与六个OMg₅Co八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~4°，O–Mg键长为1.91 Å。
在第七个O²⁻位点中，O²⁻与一个Ba²⁺和五个Mg²⁺原子成键，形成OBaMg₅八面体，该八面体与六个OMg₅Co八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~4°，O–Mg键距分布范围为1.91~2.24 Å。
在第八个O²⁻位点中，O²⁻与六个Mg²⁺原子成键，形成兼具共边与共顶角连接的OMg₆八面体；其共顶角八面体倾斜角范围为0°~1°。
在第九个O²⁻位点中，O²⁻与六个Mg²⁺原子成键形成OMg₆八面体，该八面体与六个OBaMg₅八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~4°。
在第十个O²⁻位点中，O²⁻与六个Mg²⁺原子成键形成OMg₆八面体，该八面体与六个OBaMg₅八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~4°。O–Mg键长分为两组，两个较短键长为2.10 Å，两个较长键长为2.17 Å。
在第十一个O²⁻位点中，O²⁻与一个Ba²⁺和五个Mg²⁺原子成键，形成OBaMg₅八面体，该八面体与六个OMg₅Co八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~4°，O–Mg键长均为2.24 Å。
在第十二个O²⁻位点中，O²⁻与五个Mg²⁺和一个Co²⁺原子成键，形成兼具共边与共顶角连接的OMg₅Co八面体；其共顶角八面体倾斜角范围为0°~4°，O–Mg键距分布范围为2.10~2.21 Å。
在第十三个O²⁻位点中，O²⁻与一个Ba²⁺和五个Mg²⁺原子成键，形成OBaMg₅八面体，该八面体与六个OBaMg₅八面体共顶角，并与十二个OMg₆八面体共边；其共顶角八面体倾斜角范围为0°~4°。O–Mg键长分为两组，两个较短键长为2.23 Å，两个较长键长为2.24 Å。