Materials Data on Tl2Mo2P2O11 by Materials Project

Mo2Tl2P2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.74–2.24 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one TlO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.75–2.16 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one TlO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 1.75–2.17 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with two MoO6 octahedra, corners with two PO4 tetrahedra, and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Tl–O bond distances ranging from 2.79–2.99 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.40 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.23 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.55 Å) and two longer (1.57 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TlO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TlO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and three Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and two Tl1+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and two Tl1+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, two Tl1+, and one P5+ atom.

Mo₂Tl₂P₂O₁₁晶体属于单斜晶系P2₁空间群，其结构为三维网状。晶体中存在四个不等价的Mo⁵⁺位点：在第一个Mo⁵⁺位点中，Mo⁵⁺与六个O²⁻原子键合形成扭曲的MoO₆八面体，该八面体与一个MoO₆八面体共顶点、与四个PO₄四面体共顶点，并与一个TlO₈六方双锥共边，共顶点八面体的倾斜角为35°，Mo–O键长分布范围为1.74–2.23 Å；第二个Mo⁵⁺位点的键合方式与第一个类似，Mo–O键长范围为1.74–2.24 Å；第三个Mo⁵⁺位点中，Mo⁵⁺与六个O²⁻原子键合形成MoO₆八面体，该八面体与一个TlO₈六方双锥共顶点、与一个MoO₆八面体共顶点、与四个PO₄四面体共顶点，并与一个TlO₈六方双锥共边，共顶点八面体倾斜角为35°，Mo–O键长范围为1.75–2.16 Å；第四个Mo⁵⁺位点的键合方式与第三个类似，Mo–O键长范围为1.75–2.17 Å。

晶体中存在四个不等价的Tl⁺位点：第一个Tl⁺位点中，Tl⁺与八个O²⁻原子键合形成扭曲的TlO₈六方双锥，该双锥与两个MoO₆八面体共顶点、与两个PO₄四面体共顶点，并与四个MoO₆八面体共边，共顶点八面体倾斜角为64°，Tl–O键长范围为2.79–2.99 Å；第二个Tl⁺位点以九配位几何构型与九个O²⁻原子键合，Tl–O键长范围为2.87–3.40 Å；第三个Tl⁺位点同样为九配位，Tl–O键长范围为2.84–3.40 Å；第四个Tl⁺位点为七配位，与七个O²⁻原子键合，Tl–O键长范围为2.95–3.23 Å。

晶体中存在四个不等价的P⁵⁺位点：第一个P⁵⁺位点中，P⁵⁺与四个O²⁻原子键合形成PO₄四面体，该四面体与四个MoO₆八面体共顶点，共顶点八面体倾斜角范围为42–47°，P–O键长包含两个较短键（1.55 Å）和两个较长键（1.57 Å）；第二个P⁵⁺位点的PO₄四面体与四个MoO₆八面体共顶点，倾斜角范围为42–48°，P–O键长包含三个较短键（1.55 Å）和一个较长键（1.58 Å）；第三个P⁵⁺位点的PO₄四面体与一个TlO₈六方双锥共顶点、与四个MoO₆八面体共顶点，倾斜角范围为50–51°，P–O键长包含一个较短键（1.55 Å）和三个较长键（1.56 Å）；第四个P⁵⁺位点的键合方式与第三个类似，倾斜角范围为49–51°。

晶体中存在二十二个不等价的O²⁻位点：第一个O²⁻位点以扭曲的120°弯曲几何构型与一个Mo⁵⁺、一个Tl⁺和一个P⁵⁺原子键合；第二个O²⁻位点的键合方式与第一个类似；第三个O²⁻位点以扭曲的150°弯曲几何构型与一个Mo⁵⁺和一个P⁵⁺原子键合；第四个O²⁻位点以一配位几何构型与一个Mo⁵⁺、一个Tl⁺和一个P⁵⁺原子键合；第五、六个O²⁻位点以二配位几何构型与一个Mo⁵⁺、一个Tl⁺和一个P⁵⁺原子键合；第七个O²⁻位点以扭曲的单键几何构型与一个Mo⁵⁺和三个Tl⁺原子键合；第八个O²⁻位点以单键几何构型与一个Mo⁵⁺和三个Tl⁺原子键合；第九、十个O²⁻位点以一配位几何构型与一个Mo⁵⁺、一个Tl⁺和一个P⁵⁺原子键合；第十一、十二个O²⁻位点以一配位几何构型与一个Mo⁵⁺、两个Tl⁺和一个P⁵⁺原子键合；第十三、十四个O²⁻位点以扭曲的150°弯曲几何构型与两个Mo⁵⁺和一个Tl⁺原子键合；第十五、十六个O²⁻位点以一配位几何构型与一个Mo⁵⁺、两个Tl⁺和一个P⁵⁺原子键合；第十七、十八个O²⁻位点以一配位几何构型与一个Mo⁵⁺、一个Tl⁺和一个P⁵⁺原子键合；第十九、二十个O²⁻位点以单键几何构型与一个Mo⁵⁺和两个Tl⁺原子键合；第二十一、二十二个O²⁻位点以一配位几何构型与一个Mo⁵⁺、两个Tl⁺和一个P⁵⁺原子键合。