Materials Data on Mn3TeP2Pb3O14 by Materials Project

Pb3TeMn3P2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.05 Å) and two longer (2.08 Å) Mn–O bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two equivalent Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Pb2+, and one Te6+ atom.

Pb₃TeMn₃P₂O₁₄属于三方晶系P321空间群（trigonal P321 space group）。该晶体为三维结构。Mn²+与四个O²-配位形成MnO₄四面体（MnO₄ tetrahedra），该四面体与两个等价的TeO₆八面体（TeO₆ octahedra）以及两个等价的PO₄四面体（PO₄ tetrahedra）共顶点相连。共顶点八面体的倾斜角为60°。Mn–O键存在两组键长，其中两条为2.05 埃（Å）的较短键长，另外两条为2.08 埃（Å）的较长键长。Pb²+采取八配位几何构型，与八个O²-配位，Pb–O键的键长分布范围为2.36~3.10 埃（Å）。P⁵+与四个O²-配位形成PO₄四面体，该四面体与三个等价的MnO₄四面体共顶点相连。P–O键存在一组1.54 埃的较短键长与三组1.57 埃的较长键长。Te⁶+与六个等价的O²-配位形成TeO₆八面体，该八面体与六个等价的MnO₄四面体共顶点相连，所有Te–O键长均为1.96 埃。存在三种不等价的O²-位点：在第一种O²-位点中，O²-以单键配位模式与三个等价的Pb²+以及一个P⁵+相连；在第二种O²-位点中，O²-采取二配位构型，与一个Mn²+、两个等价的Pb²+以及一个P⁵+相连；在第三种O²-位点中，O²-采取三配位构型，与一个Mn²+、一个Pb²+以及一个Te⁶+相连。