Materials Data on Ca(CuO2)2 by Materials Project

Ca(CuO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted face-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms.

Ca(CuO₂)₂晶体属于单斜晶系P2₁空间群，其结构为三维骨架结构。Ca²+与8个O²-配位，形成畸变的共面共享型CaO₈六方双锥配位多面体。Ca–O键长分布于2.42~2.57 Å区间，存在一定离散性。体系中存在两个不等价的Cu³+配位位点：在第一个Cu³+位点中，Cu³+采取畸变平面正方形配位构型，与4个O²-成键，其中2个Cu–O键长为1.82 Å，另外2个为1.87 Å；在第二个Cu³+位点中，Cu³+采取标准平面正方形配位构型，同样与4个O²-成键，其Cu–O键长分布于1.82~1.86 Å区间，存在一定离散性。此外体系中存在四个不等价的O²-配位位点：在第一个O²-位点中，O²-为四配位构型，与2个等价的Ca²+以及2个Cu³+成键；在第二个O²-位点中，O²-为畸变矩形跷跷板型配位构型，与2个等价的Ca²+以及2个Cu³+成键；在第三个O²-位点中，O²-为四配位构型，与2个等价的Ca²+以及2个Cu³+成键；在第四个O²-位点中，O²-为畸变矩形跷跷板型配位构型，与2个等价的Ca²+以及2个Cu³+成键。