Materials Data on NaFeAs by Materials Project

NaFeAs crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaFeAs sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted see-saw-like geometry to four equivalent As3- atoms. All Na–As bond lengths are 2.97 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.36 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Fe2+ atoms.

NaFeAs晶体结晶于正交晶系（orthorhombic）Cmcm空间群（space group）。该结构为二维结构，包含两片沿(0, 1, 0)方向取向的NaFeAs层片。Na⁺以畸变跷跷板型配位几何与4个等价的As³⁻原子成键，所有Na-As键长均为2.97 Å。Fe²⁺与4个等价的As³⁻原子成键，形成兼具共边与共角连接特征的FeAs4四面体结构，其Fe-As键长分为两组：2条较短键长为2.32 Å，2条较长键长为2.36 Å。As³⁻以八配位几何与4个等价的Na⁺和4个等价的Fe²⁺原子成键。