Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project

Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tl–O bond distances ranging from 2.05–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.Tl₂Ba₂Ca₃Cu₄O₁₂结晶于四方晶系（tetragonal）的I4/mmm空间群（space group），其结构为三维结构。 Ba²+以九配位几何与九个O²-原子配位，Ba-O键的键长分布范围为2.80~3.14 Å。 存在两个非等价的Ca²+配位位点。在第一个Ca²+位点中，Ca²+以体心立方（body-centered cubic）配位几何与八个等价的O²-原子配位，所有Ca-O键长均为2.50 Å。在第二个Ca²+位点中，Ca²+同样以体心立方配位几何与八个O²-原子配位，其中包含四个键长为2.47 Å的较短键与四个键长为2.53 Å的较长键。 存在两个非等价的Cu²+配位位点。在第一个Cu²+位点中，Cu²+以矩形跷跷板型配位几何（rectangular see-saw-like geometry）与四个等价的O²-原子配位，所有Cu-O键长均为1.94 Å。在第二个Cu²+位点中，Cu²+同样以矩形跷跷板型配位几何与四个等价的O²-原子配位，所有Cu-O键长均为1.94 Å。 Tl³+与六个O²-原子配位，形成由扭曲共边（edge-sharing）与共顶点（corner-sharing）TlO₆八面体（octahedra）构成的混合结构。共顶点八面体的倾斜角为10°，Tl-O键的键长分布范围为2.05~2.75 Å。 存在四个非等价的O²-配位位点。 在第一个O²-位点中，O²-与一个Ba²+和五个等价的Tl³+原子配位，形成兼具扭曲共边与共顶点特征的OBaTl₅八面体，共顶点八面体的倾斜角范围为10°~44°。 在第二个O²-位点中，O²-与四个Ca²+和两个等价的Cu²+原子配位，形成OCa₄Cu₂八面体；该八面体可与14个OBa₂Ca₂Cu₂八面体共顶点、与4个OBa₂Ca₂Cu₂八面体共边、与4个等价的OCa₄Cu₂八面体共面。共顶点八面体的倾斜角范围为0°~67°。 在第三个O²-位点中，O²-与两个等价的Ba²+、两个等价的Ca²+以及两个等价的Cu²+原子配位，形成扭曲的OBa₂Ca₂Cu₂八面体；该八面体可与10个OBaTl₅八面体共顶点、与3个OBa₂Ca₂Cu₂八面体共边、与4个等价的OBa₂Ca₂Cu₂八面体共面。共顶点八面体的倾斜角范围为2°~67°。 在第四个O²-位点中，O²-以单配位几何与四个等价的Ba²+和一个Tl³+原子配位。