Materials Data on Mg30MnVO32 by Materials Project

Mg30VMnO32 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 MgO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent MnO6 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 2.09–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 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 (2.08 Å) and four longer (2.14 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°. All Mg–O bond lengths are 2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO6 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 (2.09 Å) and four longer (2.14 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 VO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. 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 octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 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 MnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. 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 VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. V2+ is bonded to six O2- atoms to form VO6 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 (2.17 Å) and two longer (2.18 Å) V–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of corner and edge-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of corner and edge-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of corner and edge-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.14 Å. In the seventh O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.10 Å. In the eighth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.10–2.14 Å. In the ninth 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 0–1°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5V octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.14 Å. In the twelfth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

Mg30VMnO32为α-Po衍生结构，结晶于四方晶系P4/mmm空间群。该结构为三维结构。存在8个不等价的Mg²⁺位点：
1. 第一个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，该八面体与2个等价MgO6八面体、2个等价VO6八面体、2个等价MnO6八面体共享顶点，与12个MgO6八面体共享边；共享顶点的八面体倾斜角为0°；Mg–O键长分布在2.09–2.14 Å之间。
2. 第二个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，该八面体与2个等价MnO6八面体、4个等价MgO6八面体共享顶点，与12个MgO6八面体共享边；共享顶点的八面体倾斜角为0°；存在2个较短Mg–O键（2.08 Å）和4个较长Mg–O键（2.14 Å）。
3. 第三个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，同时存在顶点共享和边共享模式；共享顶点的八面体倾斜角为0°；所有Mg–O键长均为2.13 Å。
4. 第四个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，该八面体与2个等价VO6八面体、4个等价MgO6八面体共享顶点，与12个MgO6八面体共享边；共享顶点的八面体倾斜角为0°；存在2个较短Mg–O键（2.09 Å）和4个较长Mg–O键（2.14 Å）。
5. 第五个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，该八面体与6个MgO6八面体共享顶点，与1个VO6八面体、1个MnO6八面体及10个MgO6八面体共享边；共享顶点的八面体倾斜角范围为0–3°；存在4个较短Mg–O键（2.13 Å）和2个较长Mg–O键（2.14 Å）。
6. 第六个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，同时存在顶点共享和边共享模式；共享顶点的八面体倾斜角为0°；所有Mg–O键长均为2.14 Å。
7. 第七个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，该八面体与6个MgO6八面体共享顶点，与1个MnO6八面体及11个MgO6八面体共享边；共享顶点的八面体倾斜角范围为0–3°；存在2个较短Mg–O键（2.13 Å）和4个较长Mg–O键（2.14 Å）。
8. 第八个Mg²⁺位点：Mg²⁺与6个O²⁻成键形成MgO6八面体，该八面体与6个MgO6八面体共享顶点，与1个VO6八面体及11个MgO6八面体共享边；共享顶点的八面体倾斜角范围为0–2°；存在2个较短Mg–O键（2.13 Å）和4个较长Mg–O键（2.14 Å）。

V²⁺与6个O²⁻成键形成VO6八面体，该八面体与6个MgO6八面体共享顶点，与12个MgO6八面体共享边；共享顶点的八面体倾斜角为0°；存在4个较短V–O键（2.17 Å）和2个较长V–O键（2.18 Å）。

Mn²⁺与6个O²⁻成键形成MnO6八面体，该八面体与6个MgO6八面体共享顶点，与12个MgO6八面体共享边；共享顶点的八面体倾斜角为0°；所有Mn–O键长均为2.19 Å。

存在12个不等价的O²⁻位点：
1. 第一个O²⁻位点：O²⁻与5个Mg²⁺、1个Mn²⁺成键形成OMg5Mn八面体，该八面体与6个OMg5Mn八面体共享顶点，与12个OMg6八面体共享边；共享顶点的八面体倾斜角范围为0–1°。
2. 第二个O²⁻位点：O²⁻与6个Mg²⁺成键形成OMg6八面体，该八面体与6个OMg5Mn八面体共享顶点，与12个OMg6八面体共享边；共享顶点的八面体倾斜角范围为0–1°。
3. 第三个O²⁻位点：O²⁻与5个Mg²⁺、1个V²⁺成键形成OMg5V八面体，同时存在顶点共享和边共享模式；共享顶点的八面体倾斜角范围为0–1°。
4. 第四个O²⁻位点：O²⁻与6个Mg²⁺成键形成OMg6八面体，该八面体与6个等价OMg6八面体共享顶点，与12个OMg5Mn八面体共享边；共享顶点的八面体倾斜角范围为0–1°。
5. 第五个O²⁻位点：O²⁻与5个Mg²⁺、1个Mn²⁺成键形成OMg5Mn八面体，同时存在顶点共享和边共享模式；共享顶点的八面体倾斜角范围为0–1°。
6. 第六个O²⁻位点：O²⁻与5个Mg²⁺、1个Mn²⁺成键形成OMg5Mn八面体，同时存在顶点共享和边共享模式；共享顶点的八面体倾斜角范围为0–1°；所有O–Mg键长均为2.14 Å。
7. 第七个O²⁻位点：O²⁻与5个Mg²⁺、1个V²⁺成键形成OMg5V八面体，该八面体与6个OMg5Mn八面体共享顶点，与12个OMg6八面体共享边；共享顶点的八面体倾斜角范围为0–1°；O–Mg键长为2.10 Å。
8. 第八个O²⁻位点：O²⁻与5个Mg²⁺、1个V²⁺成键形成OMg5V八面体，该八面体与6个OMg5Mn八面体共享顶点，与12个OMg6八面体共享边；共享顶点的八面体倾斜角范围为0–1°；O–Mg键长分布在2.10–2.14 Å之间。
9. 第九个O²⁻位点：O²⁻与6个Mg²⁺成键形成OMg6八面体，同时存在顶点共享和边共享模式；共享顶点的八面体倾斜角范围为0–1°。
10. 第十个O²⁻位点：O²⁻与6个Mg²⁺成键形成OMg6八面体，该八面体与6个OMg5V八面体共享顶点，与12个OMg6八面体共享边；共享顶点的八面体倾斜角范围为0–1°。
11. 第十一个O²⁻位点：O²⁻与5个Mg²⁺、1个V²⁺成键形成OMg5V八面体，该八面体与6个OMg5Mn八面体共享顶点，与12个OMg6八面体共享边；共享顶点的八面体倾斜角范围为0–1°；两个O–Mg键长均为2.14 Å。
12. 第十二个O²⁻位点：O²⁻与5个Mg²⁺、1个V²⁺成键形成OMg5V八面体，该八面体与6个OMg5Mn八面体共享顶点，与12个OMg6八面体共享边；共享顶点的八面体倾斜角范围为0–1°；存在2个较短O–Mg键（2.13 Å）和2个较长O–Mg键（2.14 Å）。