Materials Data on RbDy2CuSe4 by Materials Project
RbDy2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.32–3.94 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with three equivalent DySe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent DySe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Dy–Se bond distances ranging from 2.84–2.97 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent DySe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent DySe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Dy3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+, three equivalent Dy3+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing SeRb2Dy3Cu octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and four equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 5–47°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1191604
- Report Number(s):
- mp-16118
- Country of Publication:
- United States
- Language:
- English
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