Materials Data on Ni5P4(O8F)2 by Materials Project

Ni5P4(O8F)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are three inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F octahedra that share corners with two NiO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with two equivalent NiO5F octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ni–O bond distances ranging from 1.96–2.18 Å. The Ni–F bond length is 2.11 Å. In the second Ni+2.80+ site, Ni+2.80+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are two shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. Both Ni–F bond lengths are 2.04 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form distorted NiO5F octahedra that share corners with two NiO5F octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NiO5F octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ni–O bond distances ranging from 2.03–2.31 Å. The Ni–F bond length is 2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.50 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO5F octahedra and an edgeedge with one NiO5F octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ni+2.80+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.80+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three Ni+2.80+ atoms.

Ni₅P₄(O₈F)₂晶体结晶于正交晶系Aea2空间群，其结构为三维框架结构。存在三个不等价的Ni².⁸⁺位点：在第一个Ni².⁸⁺位点中，Ni².⁸⁺与五个O²⁻和一个F¹⁻原子配位，形成NiO₅F八面体；该八面体与两个NiO₄F₂八面体、三个等价PO₄四面体通过共角相连，并与两个等价NiO₅F八面体通过共边相连。共角八面体的倾斜角范围为56°~69°。Ni–O键长分布在1.96~2.18 Å之间，Ni–F键长为2.11 Å。
在第二个Ni².⁸⁺位点中，Ni².⁸⁺与四个O²⁻和两个等价F¹⁻原子配位，形成NiO₄F₂八面体，该八面体的共角倾斜角度范围为46°~56°。Ni–O键长包含两组，分别为两个较短的2.00 Å与两个较长的2.01 Å，两条Ni–F键长均为2.04 Å。
在第三个Ni².⁸⁺位点中，Ni².⁸⁺与五个O²⁻和一个F¹⁻原子配位，形成畸变的NiO₅F八面体；该八面体与两个NiO₅F八面体、两个等价PO₄四面体通过共角相连，与两个等价NiO₅F八面体、一个PO₄四面体通过共边相连。共角八面体的倾斜角范围为46°~69°。Ni–O键长分布在2.03~2.31 Å之间，Ni–F键长为2.04 Å。
存在两个不等价的P⁵⁺位点：在第一个P⁵⁺位点中，P⁵⁺以三角平面配位构型与三个O²⁻原子结合，P–O键长包含两个较短的1.48 Å与一个较长的1.50 Å。在第二个P⁵⁺位点中，P⁵⁺与四个O²⁻原子配位形成PO₄四面体；该四面体与五个NiO₅F八面体通过共角相连，并与一个NiO₅F八面体通过共边相连。共角八面体的倾斜角范围为53°~67°，P–O键长分布在1.55~1.57 Å之间。
存在八个不等价的O²⁻位点：第一个O²⁻位点中，O²⁻以三配位构型与两个Ni².⁸⁺和一个P⁵⁺原子结合；第二个O²⁻位点中，O²⁻以单键构型仅与一个Ni².⁸⁺原子结合；第三个O²⁻位点中，O²⁻以畸变单键构型与一个Ni².⁸⁺和一个P⁵⁺原子结合；第四个O²⁻位点中，O²⁻以三配位构型与两个Ni².⁸⁺和一个P⁵⁺原子结合；第五个O²⁻位点中，O²⁻以150°弯折构型与一个Ni².⁸⁺和一个P⁵⁺原子结合；第六个O²⁻位点中，O²⁻以畸变150°弯折构型与一个Ni².⁸⁺和一个P⁵⁺原子结合；第七个O²⁻位点中，O²⁻以畸变三角平面构型与两个Ni².⁸⁺和一个P⁵⁺原子结合；第八个O²⁻位点中，O²⁻以畸变非共面三角构型与两个Ni².⁸⁺和一个P⁵⁺原子结合。
F¹⁻以畸变三角平面构型与三个Ni².⁸⁺原子结合。