Materials Data on Li3Sb(PO4)2 by Materials Project

Li3Sb(PO4)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with four LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are four shorter (2.10 Å) and two longer (2.30 Å) Li–O bond lengths. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with eight LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Sb–O bond distances ranging from 2.20–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is two shorter (1.54 Å) and two longer (1.60 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 three LiO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom.

磷酸锑锂Li₃Sb(PO₄)₂具有菱锰矿（Hausmannite）衍生结构，结晶于单斜晶系（monoclinic）P2₁/m空间群（space group）。该结构为三维骨架结构，存在三个不等价的Li⁺配位位点。在第一个Li⁺位点中，Li⁺与六个O²⁻配位形成LiO₆八面体（LiO₆ octahedra），该八面体与四个等价LiO₆八面体、两个等价PO₄四面体（PO₄ tetrahedra）共角，与两个等价LiO₆八面体、两个等价SbO₆八面体（SbO₆ octahedra）以及两个等价PO₄四面体共边。共角八面体的倾斜角范围为59°~72°，Li-O键长分布区间为2.16~2.25 Å。在第二个Li⁺位点中，Li⁺与六个O²⁻配位形成畸变LiO₆八面体（distorted LiO₆ octahedra），该八面体与四个等价LiO₆八面体、四个等价SbO₆八面体、四个PO₄四面体共角，与两个等价LiO₆八面体共边，且与一个PO₄四面体共边。共角八面体的倾斜角范围为53°~72°，Li-O键长分布区间为2.03~2.44 Å。在第三个Li⁺位点中，Li⁺与六个O²⁻配位形成LiO₆八面体，该八面体与四个等价SbO₆八面体、两个等价PO₄四面体共角，与四个LiO₆八面体、两个等价PO₄四面体共边。共角八面体的倾斜角范围为57°~71°，Li-O键长包含四个较短的2.10 Å与两个较长的2.30 Å。Sb³⁺与六个O²⁻配位形成畸变SbO₆八面体（distorted SbO₆ octahedra），该八面体与八个LiO₆八面体、四个PO₄四面体共角，与两个等价LiO₆八面体共边，且与一个PO₄四面体共边。共角八面体的倾斜角范围为53°~71°，Sb-O键长分布区间为2.20~2.48 Å。存在两个不等价的P⁵⁺配位位点。在第一个P⁵⁺位点中，P⁵⁺与四个O²⁻配位形成PO₄四面体，该四面体与一个SbO₆八面体共角、与五个LiO₆八面体共角，与一个SbO₆八面体共边，且与两个等价LiO₆八面体共边。共角八面体的倾斜角范围为50°~61°，P-O键长包含两个较短的1.54 Å与两个较长的1.60 Å。在第二个P⁵⁺位点中，P⁵⁺与四个O²⁻配位形成PO₄四面体，该四面体与三个LiO₆八面体、三个等价SbO₆八面体共角，且与三个LiO₆八面体共边。共角八面体的倾斜角范围为51°~61°，P-O键长分布区间为1.52~1.61 Å。存在六个不等价的O²⁻配位位点。在第一个O²⁻位点中，O²⁻与三个Li⁺和一个P⁵⁺配位，形成畸变的共角OLi₃P三角锥（OLi₃P trigonal pyramids）。在第二个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位结构与两个等价Li⁺、一个Sb³⁺以及一个P⁵⁺配位。在第三个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位结构与两个Li⁺、一个Sb³⁺以及一个P⁵⁺配位。在第四个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位结构与两个Li⁺、一个Sb³⁺以及一个P⁵⁺配位。在第五个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位结构与三个Li⁺以及一个P⁵⁺配位。在第六个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位结构与两个等价Li⁺、一个Sb³⁺以及一个P⁵⁺配位。