Materials Data on Na2CoPCO7 by Materials Project

Na2CoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one P5+ atom.

Na₂CoCPO₇结晶于单斜晶系P2₁/m空间群。该晶体结构为三维框架结构。Na⁺采取六配位几何构型，与六个O²⁻离子成键。Na–O键的键长分布范围为2.24~2.69 Å。Co³⁺与六个O²⁻离子配位形成CoO₆八面体，该八面体与四个等价的PO₄四面体共享顶点。Co–O键的键长分布范围为1.97~2.09 Å。C⁴+采取三角平面配位几何，与三个O²⁻离子成键，C–O键的键长分布范围为1.25~1.32 Å。P⁵+与四个O²⁻离子配位形成PO₄四面体，该四面体与四个等价的CoO₆八面体共享顶点。顶点共享的八面体倾斜角范围为40°~54°。P–O键存在一个较短的键长（1.54 Å）与三个较长的键长（1.56 Å）。该晶体中存在六个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻采取三配位几何构型，与两个等价的Na⁺以及一个C⁴+成键；在第二个O²⁻位点中，O²⁻采取畸变矩形跷跷板构型，与两个等价的Na⁺、一个Co³+以及一个C⁴+成键；在第三个O²⁻位点中，O²⁻采取四配位几何构型，与两个等价的Na⁺、一个Co³+以及一个C⁴+成键；在第四个O²⁻位点中，O²⁻采取三配位几何构型，与一个Na⁺、一个Co³+以及一个P⁵+成键；在第五个O²⁻位点中，O²⁻采取畸变矩形跷跷板构型，与两个等价的Na⁺、一个Co³+以及一个P⁵+成键；在第六个O²⁻位点中，O²⁻采取四配位几何构型，与两个等价的Na⁺、一个Co³+以及一个P⁵+成键。