Materials Data on Ba4Ca4Tl3Cu6O19 by Materials Project

Ba4Ca4Cu6Tl3O19 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight 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 (2.42 Å) and four longer (2.59 Å) Ca–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.73 Å) Cu–O bond lengths. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, 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 9°. There are a spread of Tl–O bond distances ranging from 2.03–2.74 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.73 Å) Tl–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.17+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth 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 9–44°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.17+, and one Tl3+ atom. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Ba₄Ca₄Cu₆Tl₃O₁₉晶体属于四方晶系（tetragonal）的I4/mmm空间群（space group），其结构为三维结构。该晶体存在两个非等价的Ba²+位点：在第一个Ba²+位点中，Ba²+以九配位构型与九个O²-氧原子成键，Ba-O键长分布范围为2.71~2.96 Å。在第二个Ba²+位点中，Ba²+同样以九配位构型与九个O²-氧原子成键，Ba-O键长分布范围为2.76~3.08 Å。
该晶体存在两个非等价的Ca²+位点：在第一个Ca²+位点中，Ca²+以体心立方配位构型与八个O²-氧原子成键，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构型与八个O²-氧原子成键，其中包含四条较短的Ca-O键（键长2.42 Å）与四条较长的Ca-O键（键长2.59 Å）。
该晶体存在三个非等价的Cu².¹⁷+位点：在第一个Cu².¹⁷+位点中，Cu².¹⁷+以矩形跷跷板状配位构型与四个等价的O²-氧原子成键，所有Cu-O键长均为1.93 Å。在第二个Cu².¹⁷+位点中，Cu².¹⁷+以畸变矩形跷跷板状配位构型与五个O²-氧原子成键，其中包含四条较短的Cu-O键（键长1.94 Å）与一条较长的Cu-O键（键长2.73 Å）。在第三个Cu².¹⁷+位点中，Cu².¹⁷+以矩形跷跷板状配位构型与四个等价的O²-氧原子成键，所有Cu-O键长均为1.93 Å。
该晶体存在两个非等价的Tl³+位点：在第一个Tl³+位点中，Tl³+与六个O²-氧原子成键，形成兼具畸变共顶与共边连接的TlO₆八面体（octahedra）结构，共顶八面体倾斜角为9°，Tl-O键长分布范围为2.03~2.74 Å。在第二个Tl³+位点中，Tl³+与六个O²-氧原子成键，形成兼具共顶与共边连接的TlO₆八面体结构，共顶八面体倾斜角为0°，其中包含两条较短的Tl-O键（键长2.10 Å）与四条较长的Tl-O键（键长2.73 Å）。
该晶体存在七个非等价的O²-位点：在第一个O²-位点中，O²-以六配位构型与两个等价的Ba²+、两个等价的Ca²+以及两个等价的Cu².¹⁷+原子成键。在第二个O²-位点中，O²-以单配位构型与四个等价的Ba²+以及一个Tl³+原子成键。在第三个O²-位点中，O²-与四个Ca²+以及两个等价的Cu².¹⁷+原子成键，形成兼具畸变共顶、共面与共边连接的OCa₄Cu₂八面体结构，共顶八面体倾斜角范围为0~66°。在第四个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Cu².¹⁷+原子成键，形成畸变的OBa₂Ca₂Cu₂八面体结构，该八面体与十个OBaTl₅八面体共顶、与三个OCa₄Cu₂八面体共边、与四个等价的OBa₂Ca₂Cu₂八面体共面，共顶八面体倾斜角范围为0~66°。在第五个O²-位点中，O²-与一个Ba²+以及五个等价的Tl³+原子成键，形成兼具畸变共顶与共边连接的OBaTl₅八面体结构，共顶八面体倾斜角范围为9~44°。在第六个O²-位点中，O²-以单配位构型与四个等价的Ba²+、一个Cu².¹⁷+以及一个Tl³+原子成键。在第七个O²-位点中，O²-与两个等价的Ba²+以及四个等价的Tl³+原子成键，形成兼具共顶与共边连接的OBa₂Tl₄八面体结构，共顶八面体倾斜角为0°。