Materials Data on Ba4Ca8Cu11CO20 by Materials Project

(Ba2Ca4(CuO2)5)2CuC crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two copper molecules; two methane molecules; and two Ba2Ca4(CuO2)5 sheets oriented in the (0, 0, 1) direction. In each Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.65 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. There are four shorter (2.49 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.54 Å) Ca–O bond lengths. There are five inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Cu+1.09+ 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 1–67°. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two Cu+1.09+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+1.09+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

(Ba₂Ca₄(CuO₂)₅)₂CuC 晶体属于四方晶系的I4/mmm空间群。该结构为二维结构，包含两个铜分子、两个甲烷分子，以及两组沿(0, 0, 1)方向排布的Ba₂Ca₄(CuO₂)₅片层。在每个Ba₂Ca₄(CuO₂)₅片层中，Ba²+以四配位几何构型与四个等价的O²-原子成键，所有Ba-O键长均为2.65 Å。存在两种不等价的Ca²+位点：在第一类Ca²+位点中，Ca²+以体心立方几何构型与八个O²-原子成键，包含四个键长为2.49 Å的较短Ca-O键与四个键长为2.58 Å的较长Ca-O键；在第二类Ca²+位点中，Ca²+同样以体心立方几何构型与八个O²-原子成键，包含四个键长为2.51 Å的较短Ca-O键与四个键长为2.54 Å的较长Ca-O键。存在五个不等价的Cu⁺1.09+位点：在第一类Cu⁺1.09+位点中，Cu⁺1.09+以矩形跷跷板型几何构型与四个等价的O²-原子成键，所有Cu-O键长均为1.96 Å；第二类Cu⁺1.09+位点的配位环境与第一类完全一致，Cu-O键长同样为1.96 Å。第三、第四、第五类Cu⁺1.09+位点的配位构型均为矩形跷跷板型，分别与四个等价的O²-原子成键，对应Cu-O键长均为1.97 Å。存在三个不等价的O²-位点：在第一类O²-位点中，O²-与四个Ca²+及两个Cu⁺1.09+原子成键，形成OCa₄Cu₂八面体，该八面体与14个OBa₂Ca₂Cu₂八面体共享顶角、与4个OBa₂Ca₂Cu₂八面体共享棱边，并与4个等价的OCa₄Cu₂八面体共享面，其顶角共享八面体的倾斜角范围为1°至67°。在第二类O²-位点中，O²-与两个等价的Ba²+、两个等价的Ca²+及两个Cu⁺1.09+原子成键，形成兼具畸变顶角、棱边与面共享特征的OBa₂Ca₂Cu₂八面体，其顶角共享八面体的倾斜角范围为3°至67°。在第三类O²-位点中，O²-与四个等价的Ca²+及两个等价的Cu⁺1.09+原子成键，形成兼具棱边、面与顶角共享特征的OCa₄Cu₂八面体，其顶角共享八面体的倾斜角范围为0°至67°。