Materials Data on Mg30NbBiO32 by Materials Project

Mg30NbBiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. 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 NbO6 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 2.06–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.19 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.18 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 NbO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.16–2.18 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 NbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 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 BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent BiO6 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 (2.12 Å) and four longer (2.27 Å) Nb–O bond lengths. Bi1+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NbO6 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 (2.23 Å) and four longer (2.35 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Nb3+ atom to form OMg5Nb octahedra that share corners with six OMg5Bi octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six OMg5Nb octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Nb3+ atom to form a mixture of corner and edge-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.06–2.19 Å. In the sixth O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.22 Å. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eighth 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 OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to four equivalent Mg2+, one Nb3+, and one Bi1+ atom to form OMg4NbBi octahedra that share corners with six OMg4NbBi octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four equivalent Mg2+, one Nb3+, and one Bi1+ atom to form OMg4NbBi octahedra that share corners with six OMg4NbBi octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.24 Å. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4NbBi octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Mg₃₀NbBiO₃₂ 具有α-钋衍生结构，结晶于四方晶系空间群（space group）P4/mmm。该结构为三维网状结构。存在8种不等价的Mg²⁺配位位点。
在第1个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成MgO₆八面体（octahedra），该八面体与2个等价的NbO₆八面体通过共角连接（corner-sharing）相连、与4个MgO₆八面体通过共角连接相连，同时与12个MgO₆八面体通过共边连接（edge-sharing）相连。共角八面体的倾斜角为0°。Mg-O键长分布范围为2.06~2.18 Å。
在第2个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成MgO₆八面体，该八面体与2个等价的BiO₆八面体通过共角连接相连、与4个MgO₆八面体通过共角连接相连，同时与12个MgO₆八面体通过共边连接相连。共角八面体的倾斜角为0°。Mg-O键长包含2个较短键长（1.98 Å）与4个较长键长（2.19 Å）。
在第3个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成兼具共角与共边连接的MgO₆八面体。共角八面体的倾斜角为0°。Mg-O键长包含4个较短键长（2.15 Å）与2个较长键长（2.18 Å）。
在第4个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成兼具共角与共边连接的MgO₆八面体。共角八面体的倾斜角为0°。Mg-O键长包含4个较短键长（2.14 Å）与2个较长键长（2.18 Å）。
在第5个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体通过共角连接相连、与1个NbO₆八面体通过共边连接相连、与1个BiO₆八面体通过共边连接相连，同时与10个MgO₆八面体通过共边连接相连。共角八面体的倾斜角范围为1°~6°。Mg-O键长分布范围为2.10~2.24 Å。
在第6个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成兼具共角与共边连接的MgO₆八面体。共角八面体的倾斜角范围为0°~3°。Mg-O键长分布范围为2.16~2.18 Å。
在第7个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体通过共角连接相连、与1个NbO₆八面体通过共边连接相连，同时与11个MgO₆八面体通过共边连接相连。共角八面体的倾斜角范围为0°~5°。Mg-O键长分布范围为2.15~2.19 Å。
在第8个Mg²⁺位点中，Mg²⁺与6个O²⁻原子配位形成MgO₆八面体，该八面体与6个MgO₆八面体通过共角连接相连、与1个BiO₆八面体通过共边连接相连，同时与11个MgO₆八面体通过共边连接相连。共角八面体的倾斜角范围为1°~7°。Mg-O键长分布范围为2.11~2.22 Å。
Nb³+与6个O²⁻原子配位形成NbO₆八面体，该八面体与2个等价的BiO₆八面体通过共角连接相连、与4个等价的MgO₆八面体通过共角连接相连，同时与12个MgO₆八面体通过共边连接相连。共角八面体的倾斜角为0°。Nb-O键长包含2个较短键长（2.12 Å）与4个较长键长（2.27 Å）。
Bi¹+与6个O²⁻原子配位形成BiO₆八面体，该八面体与2个等价的NbO₆八面体通过共角连接相连、与4个等价的MgO₆八面体通过共角连接相连，同时与12个MgO₆八面体通过共边连接相连。共角八面体的倾斜角为0°。Bi-O键长包含2个较短键长（2.23 Å）与4个较长键长（2.35 Å）。
存在12种不等价的O²⁻配位位点。
在第1个O²⁻位点中，O²⁻与5个Mg²⁺和1个Nb³+原子配位形成OMg₅Nb八面体，该八面体与6个OMg₅Bi八面体通过共角连接相连、与12个OMg₅Nb八面体通过共边连接相连。共角八面体的倾斜角范围为0°~4°。
在第2个O²⁻位点中，O²⁻与5个Mg²⁺和1个Bi¹+原子配位形成OMg₅Bi八面体，该八面体与6个OMg₅Nb八面体通过共角连接相连、与12个OMg₅Bi八面体通过共边连接相连。共角八面体的倾斜角范围为0°~4°。
在第3个O²⁻位点中，O²⁻与6个Mg²⁺原子配位形成兼具共角与共边连接的OMg₆八面体。共角八面体的倾斜角范围为0°~2°。
在第4个O²⁻位点中，O²⁻与6个Mg²⁺原子配位形成兼具共角与共边连接的OMg₆八面体。共角八面体的倾斜角范围为0°~3°。
在第5个O²⁻位点中，O²⁻与5个Mg²⁺和1个Nb³+原子配位形成兼具共角与共边连接的OMg₅Nb八面体。共角八面体的倾斜角范围为0°~4°。O-Mg键长分布范围为2.06~2.19 Å。
在第6个O²⁻位点中，O²⁻与5个Mg²⁺和1个Bi¹+原子配位形成兼具共角与共边连接的OMg₅Bi八面体。共角八面体的倾斜角范围为0°~4°。所有O-Mg键长均为2.22 Å。
在第7个O²⁻位点中，O²⁻与6个Mg²⁺原子配位形成OMg₆八面体，该八面体与6个OMg₆八面体通过共角连接相连、与12个OMg₅Bi八面体通过共边连接相连。共角八面体的倾斜角范围为0°~3°。O-Mg键长包含2个较短键长（2.11 Å）与2个较长键长（2.18 Å）。
在第8个O²⁻位点中，O²⁻与6个Mg²⁺原子配位形成OMg₆八面体，该八面体与6个等价的OMg₆八面体通过共角连接相连、与12个OMg₅Nb八面体通过共边连接相连。共角八面体的倾斜角范围为1°~5°。
在第9个O²⁻位点中，O²⁻与4个等价的Mg²⁺、1个Nb³+和1个Bi¹+原子配位形成OMg₄NbBi八面体，该八面体与6个OMg₄NbBi八面体通过共角连接相连、与12个OMg₅Nb八面体通过共边连接相连。共角八面体的倾斜角为0°。
在第10个O²⁻位点中，O²⁻与4个等价的Mg²⁺、1个Nb³+和1个Bi¹+原子配位形成OMg₄NbBi八面体，该八面体与6个OMg₄NbBi八面体通过共角连接相连、与12个OMg₅Nb八面体通过共边连接相连。共角八面体的倾斜角为0°。所有O-Mg键长均为2.24 Å。
在第11个O²⁻位点中，O²⁻与6个Mg²⁺原子配位形成OMg₆八面体，该八面体与6个OMg₄NbBi八面体通过共角连接相连、与12个OMg₅Nb八面体通过共边连接相连。共角八面体的倾斜角为0°。
在第12个O²⁻位点中，O²⁻与6个Mg²⁺原子配位形成兼具共角与共边连接的OMg₆八面体。共角八面体的倾斜角为0°。