Materials Data on TiCu3(PO4)4 by Materials Project

TiCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.88 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.88 Å) Cu–O bond length. There are four 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 TiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve 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 bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cu+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom.

TiCu₃(PO₄)₄ 结晶于单斜晶系Pm空间群，其结构为三维骨架结构。四价钛离子（Ti⁴+）与六个二价氧离子（O²⁻）配位，形成畸变的TiO₆五角锥，该五角锥与四个PO₄四面体共享顶点，并与一个PO₄四面体共享一条棱。Ti—O键的键长分布范围为1.88~2.12埃（Å）。体系中存在三个不等价的+2.67价铜离子位点：在第一个Cu⁺2.67+位点中，Cu⁺2.67+以畸变的矩形跷跷板状配位几何与四个O²⁻配位，Cu—O键长分布范围为1.86~1.88埃；在第二个Cu⁺2.67+位点中，Cu⁺2.67+以跷跷板状配位几何与四个O²⁻配位，其中两条键长为1.87埃（较短），另外两条键长为2.02埃（较长）；在第三个Cu⁺2.67+位点中，Cu⁺2.67+以畸变的矩形跷跷板状配位几何与四个O²⁻配位，其中一条键长为1.87埃（较短），另外三条键长为1.88埃（较长）。体系中存在四个不等价的五价磷离子（P⁵+）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TiO₆五角锥共享顶点，P—O键长分布范围为1.54~1.57埃；在第二个P⁵+位点中，P⁵+与四个O²⁻配位形成PO₄四面体，该四面体与一个TiO₆五角锥共享顶点，并与另一个TiO₆五角锥共享一条棱，P—O键长分布范围为1.52~1.58埃；在第三个P⁵+位点中，P⁵+以四面体配位几何与四个O²⁻配位，P—O键长分布范围为1.54~1.56埃；在第四个P⁵+位点中，P⁵+与四个O²⁻配位形成PO₄四面体，该四面体与两个等价的TiO₆五角锥共享顶点，P—O键长分布范围为1.54~1.57埃。体系中存在十二个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以150°弯曲配位几何分别与一个Ti⁴+和一个P⁵+配位；在第二个O²⁻位点中，O²⁻以畸变的120°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位；在第三个O²⁻位点中，O²⁻以120°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位；在第四个O²⁻位点中，O²⁻以120°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位；在第五个O²⁻位点中，O²⁻以畸变的三角平面配位几何分别与一个Ti⁴+、一个Cu⁺2.67+和一个P⁵+配位；在第六个O²⁻位点中，O²⁻以畸变的120°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位；在第七个O²⁻位点中，O²⁻以畸变的150°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位；在第八个O²⁻位点中，O²⁻以畸变的120°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位；在第九个O²⁻位点中，O²⁻以150°弯曲配位几何分别与一个Ti⁴+和一个P⁵+配位；在第十个O²⁻位点中，O²⁻以120°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位；在第十一个O²⁻位点中，O²⁻以畸变的120°弯曲配位几何分别与一个Ti⁴+和一个P⁵+配位；在第十二个O²⁻位点中，O²⁻以120°弯曲配位几何分别与一个Cu⁺2.67+和一个P⁵+配位。