Materials Data on Cr23C6 by Materials Project

Cr23C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.53 Å. In the second Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.40 Å. In the third Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three equivalent C atoms. All Cr–C bond lengths are 2.09 Å. In the fourth Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.12 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

Cr23C6结晶于立方晶系Fm-3m空间群。该结构为三维结构。体系中存在四个不等价的铬（Cr）原子位点。在第一个铬原子位点上，Cr原子以立方八面体配位构型与12个等价的Cr原子成键，所有Cr-Cr键长均为2.53 Å。在第二个铬原子位点上，Cr原子以畸变四面体配位构型与4个等价的Cr原子成键，所有Cr-Cr键长均为2.40 Å。在第三个铬原子位点上，Cr原子以畸变三角非共面配位构型，与1个Cr原子和3个等价的碳（C）原子成键，所有Cr-C键长均为2.09 Å。在第四个铬原子位点上，Cr原子以150°键角的弯曲配位构型，与1个Cr原子和2个等价的C原子成键，两条Cr-C键长均为2.12 Å。碳（C）原子以八配位构型与8个Cr原子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了Cr23C6化合物的晶体结构信息，包括其立方Fm-3m空间群中的四种不等价Cr位点的几何构型和键长，以及C原子的8配位环境。这些数据有助于理解该材料的三维结构和键合特性。