Materials Data on CsEr13(CoI12)2 by Materials Project
CsEr13(CoI12)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with twelve equivalent ErCoI5 octahedra and faces with six equivalent ErCoI5 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are six shorter (4.28 Å) and six longer (4.33 Å) Cs–I bond lengths. There are three inequivalent Er sites. In the first Er site, Er is bonded to one Co and five I atoms to form distorted ErCoI5 octahedra that share corners with four ErCoI5 octahedra, edges with five ErCoI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. The Er–Co bond length is 2.60 Å. There are a spread of Er–I bond distances ranging from 3.05–3.42 Å. In the second Er site, Er is bonded to one Co and five I atoms to form distorted ErCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ErCoI5 octahedra, and edges with six ErCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Er–Co bond length is 2.60 Å. There are a spread of Er–I bond distances ranging from 3.03–3.46 Å. In the third Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.01 Å. Co is bonded in an octahedral geometry to six Er atoms. There are four inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Er atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two Er atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Er atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1280671
- Report Number(s):
- mp-647152
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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