Materials Data on NaTiPO5 by Materials Project

NaTiOPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Ti–O bond distances ranging from 1.74–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Ti4+, and one P5+ atom.

NaTiOPO₄结晶于正交晶系（orthorhombic）的Pnma空间群（space group）。其晶体结构为三维骨架结构。Na⁺与六个O²⁻配位，形成畸变的NaO₆八面体（octahedra），该八面体与两个等价的TiO₆八面体共享顶点、与四个等价的PO₄四面体（tetrahedra）共享顶点、与两个等价的NaO₆八面体共享棱、与两个等价的TiO₆八面体共享面。该顶点共享八面体的倾斜角为62°。Na–O键长分布范围为2.26~2.41 Å。Ti⁴+与六个O²⁻配位，形成畸变的TiO₆八面体，该八面体与两个等价的NaO₆八面体共享顶点、与两个等价的TiO₆八面体共享顶点、与四个等价的PO₄四面体共享顶点、与两个等价的NaO₆八面体共享面。其顶点共享八面体的倾斜角范围为35°~62°，Ti–O键长分布范围为1.74~2.23 Å。P⁵+与四个O²⁻配位，形成PO₄四面体，该四面体与四个等价的NaO₆八面体以及四个等价的TiO₆八面体共享顶点。其顶点共享八面体的倾斜角范围为34°~61°，P–O键长包含三个较短键长（1.55 Å）与一个较长键长（1.57 Å）。晶体中存在四种不等价的O²⁻配位位点。第一种O²⁻位点中，O²⁻以150°弯折几何构型分别与一个Ti⁴+和一个P⁵+配位。第二种O²⁻位点中，O²⁻以畸变的矩形跷跷板状几何构型分别与两个等价的Na⁺和两个等价的Ti⁴+配位。第三种O²⁻位点中，O²⁻以三配位几何构型分别与一个Na⁺、一个Ti⁴+和一个P⁵+配位。第四种O²⁻位点中，O²⁻以矩形跷跷板状几何构型分别与两个等价的Na⁺、一个Ti⁴+和一个P⁵+配位。