Materials Data on K3IO5 by Materials Project
K3O5I crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four equivalent KO5 square pyramids, and faces with four equivalent IO5 square pyramids. There are four shorter (3.17 Å) and eight longer (3.31 Å) K–O bond lengths. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.87 Å. In the third K site, K is bonded to five O atoms to form KO5 square pyramids that share corners with five equivalent IO5 square pyramids and faces with four equivalent KO12 cuboctahedra. There are one shorter (2.55 Å) and four longer (2.63 Å) K–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five K and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded to five K and one I atom to form a mixture of distorted edge and corner-sharing OK5I octahedra. The corner-sharing octahedral tilt angles are 7°. The O–I bond length is 1.82 Å. I is bonded to five O atoms to form distorted IO5 square pyramids that share corners with five equivalent KO5 square pyramids and faces with four equivalent KO12 cuboctahedra.
- 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:
- 1316555
- Report Number(s):
- mp-984107
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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