Materials Data on Cu2C3NCl5 by Materials Project

Cu2C3NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu2C3NCl5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 square pyramids. There are a spread of Cu–Cl bond distances ranging from 2.29–2.51 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted see-saw-like geometry to one C2+ and three Cl1- atoms. The Cu–C bond length is 1.88 Å. There are a spread of Cu–Cl bond distances ranging from 2.20–2.33 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one C2+ and one Cl1- atom. The C–C bond length is 1.33 Å. The C–Cl bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a bent 150 degrees geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one C2+, one N3-, and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.81 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.

Cu₂C₃NCl₅ 晶体属于单斜晶系（monoclinic）的P2₁/c空间群（space group）。该结构为一维（one-dimensional）结构，包含两条沿[1,0,0]晶向排布的Cu₂C₃NCl₅带状结构（ribbons）。体系中存在两个不等价的一价铜（Cu1+）配位位点：在第一个Cu1+位点，Cu1+与五个氯离子（Cl1-）配位，形成共边连接的CuCl₅四方锥（square pyramid）配位多面体，Cu-Cl键的键长分布区间为2.29~2.51埃（ångström，符号Å）。在第二个Cu1+位点，Cu1+采取畸变跷跷板型（see-saw-like）配位几何，与一个二价碳（C2+）和三个Cl1-配位，其中Cu-C键长为1.88埃，Cu-Cl键的键长分布区间为2.20~2.33埃。体系中存在三个不等价的C2+配位位点：在第一个C2+位点，C2+采取1配位几何，与一个C2+和一个Cl1-配位，C-C键长为1.33埃，C-Cl键长为2.13埃；在第二个C2+位点，C2+采取150°弯折（bent 150 degrees）配位几何，与一个Cu1+和一个三价氮（N3-）配位，C-N键长为1.19埃；在第三个C2+位点，C2+采取畸变120°弯折（distorted bent 120 degrees）配位几何，与一个C2+、一个N3-和一个Cl1-配位，C-N键长为1.32埃，C-Cl键长为1.81埃。N3-采取直线型（linear）配位几何，与两个C2+原子相连。体系中存在五个不等价的Cl1-配位位点：在第一个Cl1-位点，Cl1-采取1配位几何，与两个C2+原子相连；在第二个Cl1-位点，Cl1-采取120°弯折配位几何，与两个Cu1+原子相连；在第三个Cl1-位点，Cl1-采取L形（L-shaped）配位几何，与两个等价的Cu1+原子相连；在第四个Cl1-位点，Cl1-采取L形配位几何，与两个Cu1+原子相连；在第五个Cl1-位点，Cl1-采取L形配位几何，与两个Cu1+原子相连。