Materials Data on Rb2Li14Pr3O14 by Materials Project
Rb2Li14Pr3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- atoms. All Rb–O bond lengths are 3.20 Å. 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 PrO6 octahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two PrO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PrO6 octahedra, corners with four equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–42°. All Li–O bond lengths are 1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three PrO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one PrO6 octahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–45°. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. There are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent PrO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.29 Å) and four longer (2.41 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one PrO6 octahedra, edges with four equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Pr–O bond distances ranging from 2.33–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Pr4+ atoms to form distorted OLi3Pr2 square pyramids that share corners with two equivalent OLi3Pr2 square pyramids, edges with two equivalent OLi6Pr hexagonal pyramids, and an edgeedge with one OLi3Pr2 square pyramid. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, four Li1+, and one Pr4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pr4+ atom. In the fourth O2- site, O2- is bonded to six Li1+ and one Pr4+ atom to form distorted OLi6Pr hexagonal pyramids that share a cornercorner with one OLi6Pr hexagonal pyramid, an edgeedge with one OLi6Pr hexagonal pyramid, and edges with four equivalent OLi3Pr2 square pyramids.
- 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:
- 1192805
- Report Number(s):
- mp-17971
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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