Materials Data on K6U4O15 by Materials Project
K6U4O15 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six KO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent KO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with five KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with two equivalent KO6 octahedra, faces with four UO6 octahedra, and faces with two equivalent UO5 square pyramids. There are a spread of K–O bond distances ranging from 2.99–3.32 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO5 square pyramids, and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of K–O bond distances ranging from 2.52–2.57 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 3.02–3.25 Å. In the fifth K1+ site, K1+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 3.02–3.16 Å. In the sixth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.24 Å. In the seventh K1+ site, K1+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 3.02–3.16 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.16 Å. There are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to five O2- atoms to form UO5 square pyramids that share a cornercorner with one KO6 octahedra, corners with two UO6 octahedra, a cornercorner with one UO5 square pyramid, and a faceface with one KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of U–O bond distances ranging from 1.87–2.16 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four UO6 octahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–O bond distances ranging from 1.90–2.24 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent UO6 octahedra, corners with two equivalent UO5 square pyramids, and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of U–O bond distances ranging from 1.90–2.32 Å. In the fourth U6+ site, U6+ is bonded to five O2- atoms to form UO5 square pyramids that share corners with two equivalent UO6 octahedra and a cornercorner with one UO5 square pyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of U–O bond distances ranging from 1.87–2.17 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. There are two shorter (1.87 Å) and four longer (2.27 Å) U–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted octahedral geometry to four K1+ and two equivalent U6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to four K1+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent U6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted octahedral geometry to four K1+ and two equivalent U6+ 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:
- 1282515
- Report Number(s):
- mp-674522
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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