Materials Data on SrCeI4 by Materials Project

SrCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.56 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.31–3.42 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Ce atoms. In the second I site, I is bonded to two equivalent Sr and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing ISr2Ce2 trigonal pyramids. In the third I site, I is bonded to two equivalent Sr and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing ISr2Ce2 trigonal pyramids. In the fourth I site, I is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Ce atoms.

SrCeI₄结晶于三斜晶系P-1空间群，其结构为三维骨架结构。Sr原子以八配位几何构型与8个碘原子成键，Sr–I键的键长分布范围为3.37~3.56 Å。Ce原子同样采用八配位几何构型，与8个碘原子成键，Ce–I键的键长分布范围为3.31~3.42 Å。体系中存在4个不等价的碘原子位点：在第一个碘位点中，I原子以畸变跷跷板型几何构型与2个等价的Sr原子和2个等价的Ce原子成键；在第二个碘位点中，I原子与2个等价的Sr原子和2个等价的Ce原子成键，形成兼具共边和共角特征的ISr₂Ce₂三角锥结构；第三个碘位点与第二个碘位点的成键环境一致，同样形成兼具共边和共角特征的ISr₂Ce₂三角锥结构；在第四个碘位点中，I原子以畸变跷跷板型几何构型与2个等价的Sr原子和2个等价的Ce原子成键。