Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.66 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.83 Å) and three longer (1.94 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.12 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.54 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.39 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.39 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees

Li₅Mn₄(P₂O₇)₄ 结晶于三斜晶系 P1 空间群，其结构呈三维网状。存在10个不等价的Li¹⁺位点：第一个Li¹⁺位点中，Li¹⁺以五配位几何构型与5个O²⁻原子键合，Li–O键长分布在1.92–2.66 Å范围内；第二个Li¹⁺位点中，Li¹⁺与4个O²⁻原子形成LiO₄四面体，该四面体与1个MnO₆八面体共享一个顶点、与4个PO₄四面体共享顶点、与1个LiO₄四面体共享一条边，共享顶点的八面体倾斜角为64°，Li–O键长包含1个较短键（1.83 Å）和3个较长键（1.94 Å）；第三个Li¹⁺位点中，Li¹⁺与4个O²⁻原子形成LiO₄四面体，该四面体与2个MnO₆八面体共享顶点、与4个PO₄四面体共享顶点、与1个MnO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角范围为42–54°，Li–O键长分布在1.88–2.03 Å；第四个Li¹⁺位点中，Li¹⁺与4个O²⁻原子形成LiO₄四面体，该四面体与4个PO₄四面体共享顶点、与1个MnO₆八面体共享一条边，Li–O键长分布在1.89–2.12 Å；第五个Li¹⁺位点中，Li¹⁺以五配位几何构型与5个O²⁻原子键合，Li–O键长分布在1.94–2.44 Å；第六个Li¹⁺位点中，Li¹⁺与5个O²⁻原子形成扭曲的LiO₅三角双锥，该双锥与1个MnO₆八面体共享一个顶点、与1个LiO₄四面体共享一个顶点、与5个PO₄四面体共享顶点、与1个MnO₆八面体共享一条边，共享顶点的八面体倾斜角为75°，Li–O键长分布在1.99–2.40 Å；第七个Li¹⁺位点中，Li¹⁺以五配位几何构型与5个O²⁻原子键合，Li–O键长分布在1.91–2.54 Å；第八个Li¹⁺位点中，Li¹⁺与4个O²⁻原子形成LiO₄四面体，该四面体与1个MnO₆八面体共享一个顶点、与4个PO₄四面体共享顶点、与1个LiO₅三角双锥共享一个顶点、与1个LiO₄四面体共享一条边，共享顶点的八面体倾斜角为73°，Li–O键长分布在1.91–1.98 Å；第九个Li¹⁺位点中，Li¹⁺以扭曲的矩形跷跷板状几何构型与4个O²⁻原子键合，Li–O键长分布在1.87–2.11 Å；第十个Li¹⁺位点中，Li¹⁺以五配位几何构型与5个O²⁻原子键合，Li–O键长分布在1.99–2.29 Å。存在8个不等价的Mn²·⁷⁵⁺位点：第一个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺与6个O²⁻原子形成MnO₆八面体，该八面体与6个PO₄四面体共享顶点、与1个MnO₆八面体共享一条边、与1个LiO₄四面体共享一条边，Mn–O键长分布在1.90–2.17 Å；第二个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺与6个O²⁻原子形成扭曲的MnO₆八面体，该八面体与2个LiO₄四面体共享顶点、与4个PO₄四面体共享顶点、与1个MnO₆八面体共享一条边、与1个PO₄四面体共享一条边，Mn–O键长分布在1.98–2.39 Å；第三个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺与5个O²⁻原子形成MnO₅三角双锥，该双锥与1个LiO₄四面体共享一个顶点、与5个PO₄四面体共享顶点、与1个MnO₆八面体共享一条边，Mn–O键长分布在1.95–2.15 Å；第四个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺与6个O²⁻原子形成MnO₆八面体，该八面体与6个PO₄四面体共享顶点、与1个MnO₅三角双锥共享一条边，Mn–O键长分布在1.94–2.19 Å；第五个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺与6个O²⁻原子形成MnO₆八面体，该八面体与6个PO₄四面体共享顶点、与1个LiO₅三角双锥共享一条边，Mn–O键长分布在2.11–2.39 Å；第六个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺以五配位几何构型与5个O²⁻原子键合，Mn–O键长分布在1.97–2.22 Å；第七个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺与6个O²⁻原子形成MnO₆八面体，该八面体与2个LiO₄四面体共享顶点、与4个PO₄四面体共享顶点、与1个LiO₅三角双锥共享一个顶点、与1个MnO₆八面体共享一条边、与1个PO₄四面体共享一条边，Mn–O键长分布在2.13–2.30 Å；第八个Mn²·⁷⁵⁺位点中，Mn²·⁷⁵⁺与6个O²⁻原子形成MnO₆八面体，该八面体与6个PO₄四面体共享顶点、与1个MnO₆八面体共享一条边，Mn–O键长分布在1.98–2.21 Å。存在16个不等价的P⁵⁺位点：第一个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个PO₄四面体共享一个顶点、与1个LiO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角范围为48–60°，P–O键长分布在1.51–1.60 Å；第二个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与1个MnO₆八面体共享一个顶点、与1个PO₄四面体共享一个顶点、与2个LiO₄四面体共享顶点、与1个LiO₅三角双锥共享一个顶点、与1个MnO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角为30°，P–O键长分布在1.51–1.63 Å；第三个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个PO₄四面体共享一个顶点、与2个LiO₄四面体共享顶点、与1个MnO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角范围为52–56°，P–O键长分布在1.50–1.61 Å；第四个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与3个MnO₆八面体共享顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点，共享顶点的八面体倾斜角范围为34–50°，P–O键长分布在1.52–1.61 Å；第五个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与3个MnO₆八面体共享顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点，共享顶点的八面体倾斜角范围为30–56°，P–O键长分布在1.52–1.64 Å；第六个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与1个MnO₆八面体共享一个顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点、与1个MnO₆八面体共享一条边，共享顶点的八面体倾斜角为57°，P–O键长分布在1.52–1.61 Å；第七个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点，共享顶点的八面体倾斜角为58°，P–O键长分布在1.48–1.61 Å；第八个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点，共享顶点的八面体倾斜角范围为32–58°，P–O键长分布在1.49–1.64 Å；第九个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个PO₄四面体共享一个顶点、与2个LiO₄四面体共享顶点、与1个LiO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角范围为41–64°，P–O键长分布在1.49–1.63 Å；第十个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点、与1个MnO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角范围为53–59°，P–O键长分布在1.50–1.59 Å；第十一个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与1个MnO₆八面体共享一个顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点、与1个MnO₅三角双锥共享一个顶点、与1个MnO₆八面体共享一条边，共享顶点的八面体倾斜角为56°，P–O键长分布在1.51–1.61 Å；第十二个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与3个MnO₆八面体共享顶点、与1个PO₄四面体共享一个顶点，共享顶点的八面体倾斜角范围为25–50°，P–O键长分布在1.53–1.61 Å；第十三个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与3个MnO₆八面体共享顶点、与1个PO₄四面体共享一个顶点，共享顶点的八面体倾斜角范围为33–47°，P–O键长分布在1.52–1.61 Å；第十四个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个PO₄四面体共享一个顶点、与2个LiO₄四面体共享顶点，共享顶点的八面体倾斜角范围为51–54°，P–O键长分布在1.51–1.61 Å；第十五个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与1个MnO₆八面体共享一个顶点、与1个LiO₄四面体共享一个顶点、与1个PO₄四面体共享一个顶点、与1个LiO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角为38°，P–O键长分布在1.49–1.62 Å；第十六个P⁵⁺位点中，P⁵⁺与4个O²⁻原子形成PO₄四面体，该四面体与2个MnO₆八面体共享顶点、与1个PO₄四面体共享一个顶点、与1个LiO₅三角双锥共享一个顶点、与1个MnO₅三角双锥共享一个顶点，共享顶点的八面体倾斜角范围为55–56°，P–O键长分布在1.49–1.61 Å。存在56个不等价的O²⁻位点：第一个O²⁻位点中，O²⁻以扭曲的三角平面几何构型与2个Li¹⁺和1个P⁵⁺原子键合；第二个O²⁻位点中，O²⁻以扭曲的120°弯曲几何构型与1个Mn²·⁷⁵⁺和1个P⁵⁺原子键合；第三个O²⁻位点中，O²⁻以三配位几何构型与2个Mn²·⁷⁵⁺和1个P⁵⁺原子键合；第四个O²⁻位点中，O²⁻以扭曲的120°弯曲几何构型与1个Mn²·⁷⁵⁺和1个P⁵⁺原子键合；第五个O²⁻位点中，O²⁻以150°弯曲几何构型与2个P⁵⁺原子键合；第六个O²⁻位点中，O²⁻以150°弯曲几何构型与1个Mn²·⁷⁵⁺和1个P⁵⁺原子键合；第七个O²⁻位点中，O²⁻以三角平面几何构型与1个Li¹⁺、1个Mn²·⁷⁵⁺和1个P⁵⁺原子键合；第八个O²⁻位点中，O²⁻以120°弯曲几何构型与1个Li¹⁺和1个P⁵⁺原子键合；第九个O²⁻位点中，O²⁻以扭曲的120°弯曲几何构型与2个P⁵⁺原子键合；第十个O²⁻位点中，O²⁻以扭曲的三角平面几何构型与2个Li¹⁺和1个P⁵⁺原子键合；第十一个O²⁻位点中，O²⁻以扭曲的三角平面几何构型与2个Mn²·⁷⁵⁺和1个P⁵⁺原子键合；第十二个O²⁻位点中，O²⁻以三配位几何构型与1个Li¹⁺、1个Mn²·⁷⁵⁺和1个P⁵⁺原子键合；第十三个O²⁻位点中，O²⁻以120°弯曲几何构型