Materials Data on Rb2Li14Tb3O14 by Materials Project
Rb2Li14Tb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (3.17 Å) and two longer (3.33 Å) Rb–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three TbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–40°. All Li–O bond lengths are 1.97 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent TbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.30 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with six LiO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.38 Å) Tb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one Tb4+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Tb4+ atom to form distorted OLi6Tb hexagonal pyramids that share a cornercorner with one OLi6Tb hexagonal pyramid, an edgeedge with one OLi6Tb hexagonal pyramid, and edges with four equivalent OLi3Tb2 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, four Li1+, and one Tb4+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and two Tb4+ atoms to form distorted OLi3Tb2 square pyramids that share corners with two equivalent OLi3Tb2 square pyramids, edges with two equivalent OLi6Tb hexagonal pyramids, and an edgeedge with one OLi3Tb2 square pyramid.
- 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:
- 1269478
- Report Number(s):
- mp-556675
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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