Materials Data on Mg30AlZnO32 by Materials Project

Mg30ZnAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one ZnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.20 Å) and two longer (2.37 Å) Zn–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (2.03 Å) Al–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.15 Å) and one longer (2.24 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Zn atom to form OMg5Zn octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.15 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to five Mg and one Zn atom to form OMg5Zn octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.13 Å. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to four equivalent Mg, one Zn, and one Al atom to form distorted OMg4AlZn octahedra that share corners with six OMg4AlZn octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlZn octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.13 Å. In the thirteenth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.12 Å. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.12–2.15 Å.

Mg₃₀ZnAlO₃₂具有α钋（α-Po）衍生的晶体结构，结晶于四方晶系P4/mmm空间群。该结构为三维空间结构，共包含8种不等价Mg位点。在第1类Mg位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与2个等价的AlO₆八面体共顶角、与4个MgO₆八面体共顶角，并与12个MgO₆八面体共边。共顶角八面体的倾斜角为0°，Mg-O键长分布范围为2.10~2.24 Å。在第2类Mg位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与2个等价的ZnO₆八面体共顶角、与4个MgO₆八面体共顶角，并与12个MgO₆八面体共边。共顶角八面体的倾斜角为0°，Mg-O键长分布范围为2.07~2.18 Å。在第3类Mg位点中，Mg与6个O原子配位形成兼具共顶角与共边特征的MgO₆八面体，共顶角八面体的倾斜角为0°，其Mg-O键长包含2个较短的2.13 Å键与4个较长的2.15 Å键。在第4类Mg位点中，Mg与6个O原子配位形成兼具共顶角与共边特征的MgO₆八面体，共顶角八面体的倾斜角为0°，其Mg-O键长包含4个较短的2.13 Å键与2个较长的2.15 Å键。在第5类Mg位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体共顶角、与1个ZnO₆八面体共边、与1个AlO₆八面体共边，并与10个MgO₆八面体共边。共顶角八面体的倾斜角范围为1°~13°，Mg-O键长分布范围为2.13~2.15 Å。在第6类Mg位点中，Mg与6个O原子配位形成兼具共顶角与共边特征的MgO₆八面体，共顶角八面体的倾斜角范围为0°~2°，Mg-O键长分布范围为2.13~2.15 Å。在第7类Mg位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体共顶角、与1个AlO₆八面体共边，并与11个MgO₆八面体共边。共顶角八面体的倾斜角范围为0°~6°，其Mg-O键长包含2个较短的2.13 Å键与4个较长的2.14 Å键。在第8类Mg位点中，Mg与6个O原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体共顶角、与1个ZnO₆八面体共边，并与11个MgO₆八面体共边。共顶角八面体的倾斜角范围为0°~3°，Mg-O键长分布范围为2.13~2.15 Å。Zn与6个O原子配位形成ZnO₆八面体，该八面体与2个等价的AlO₆八面体共顶角、与4个等价的MgO₆八面体共顶角，并与12个MgO₆八面体共边。共顶角八面体的倾斜角为0°，其Zn-O键长包含4个较短的2.20 Å键与2个较长的2.37 Å键。Al与6个O原子配位形成AlO₆八面体，该八面体与2个等价的ZnO₆八面体共顶角、与4个等价的MgO₆八面体共顶角，并与12个MgO₆八面体共边。共顶角八面体的倾斜角为0°，其Al-O键长包含2个较短的1.91 Å键与4个较长的2.03 Å键。该体系共包含15种不等价O位点。在第1类O位点中，O与5个Mg原子及1个Al原子配位形成OMg₅Al八面体，该八面体与6个OMg₅Al八面体共顶角、与12个OMg₆八面体共边。共顶角八面体的倾斜角范围为0°~3°，其O-Mg键长包含2个较短的2.15 Å键与1个较长的2.24 Å键。在第2类O位点中，O与5个Mg原子及1个Zn原子配位形成OMg₅Zn八面体，该八面体与6个OMg₅Al八面体共顶角、与12个OMg₅Zn八面体共边。共顶角八面体的倾斜角范围为0°~2°。在第3类O位点中，O与6个Mg原子配位形成OMg₆八面体，该八面体与6个OMg₅Al八面体共顶角、与12个OMg₆八面体共边。共顶角八面体的倾斜角范围为0°~3°，O-Mg键长均为2.15 Å。在第4类O位点中，O与6个Mg原子配位形成兼具共顶角与共边特征的OMg₆八面体，共顶角八面体的倾斜角范围为0°~2°。在第5类O位点中，O与5个Mg原子及1个Zn原子配位形成OMg₅Zn八面体，该八面体与6个OMg₅Al八面体共顶角、与12个OMg₅Zn八面体共边。共顶角八面体的倾斜角范围为0°~2°，其O-Mg键长包含2个较短的2.13 Å键与2个较长的2.14 Å键。在第6类O位点中，O与6个Mg原子配位形成OMg₆八面体，该八面体与6个OMg₅Al八面体共顶角、与12个OMg₆八面体共边。共顶角八面体的倾斜角范围为0°~3°，其O-Mg键长包含2个较短的2.13 Å键与2个较长的2.15 Å键。在第7类O位点中，O与6个Mg原子配位形成OMg₆八面体，该八面体与6个OMg₆八面体共顶角、与12个OMg₅Zn八面体共边。共顶角八面体的倾斜角范围为0°~2°，所有O-Mg键长均为2.13 Å。在第8类O位点中，O与6个Mg原子配位形成OMg₆八面体，该八面体与6个等价的OMg₆八面体共顶角、与12个OMg₅Al八面体共边。共顶角八面体的倾斜角范围为0°~1°。在第9类O位点中，O与4个等价的Mg原子、1个Zn原子及1个Al原子配位形成畸变的OMg₄AlZn八面体，该八面体与6个OMg₄AlZn八面体共顶角、与12个OMg₅Al八面体共边。共顶角八面体的倾斜角范围为0°~8°。在第10类O位点中，O与6个Mg原子配位形成OMg₆八面体，该八面体与6个OMg₄AlZn八面体共顶角、与12个OMg₅Zn八面体共边。共顶角八面体的倾斜角范围为0°~8°。在第11类O位点中，O与6个Mg原子配位形成兼具共顶角与共边特征的OMg₆八面体，共顶角八面体的倾斜角范围为0°~2°。在第12类O位点中，O与6个Mg原子配位形成兼具共顶角与共边特征的OMg₆八面体，共顶角八面体的倾斜角范围为0°~2°，所有O-Mg键长均为2.13 Å。在第13类O位点中，O与5个Mg原子及1个Al原子配位形成兼具共顶角与共边特征的OMg₅Al八面体，共顶角八面体的倾斜角范围为0°~3°。在第14类O位点中，O与6个Mg原子配位形成兼具共顶角与共边特征的OMg₆八面体，共顶角八面体的倾斜角范围为0°~3°，O-Mg键长为2.12 Å。在第15类O位点中，O与6个Mg原子配位形成兼具共顶角与共边特征的OMg₆八面体，共顶角八面体的倾斜角范围为0°~3°，O-Mg键长分布范围为2.12~2.15 Å。