Materials Data on PrBiRu2O7 by Materials Project
PrRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.27–2.60 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent PrO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.57 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Bi3+ atoms to form OPr2Bi2 tetrahedra that share corners with six OPr2Bi2 tetrahedra and an edgeedge with one OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.
- 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:
- 1742409
- Report Number(s):
- mp-1219698
- Country of Publication:
- United States
- Language:
- English
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