Materials Data on Nd2RuO5 by Materials Project
Nd2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent NdO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.49 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.91 Å. Ru4+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent NdO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4 tetrahedra, corners with two equivalent ONd2Ru2 trigonal pyramids, edges with three ONd3Ru tetrahedra, and an edgeedge with one ONd2Ru2 trigonal pyramid. In the second O2- site, O2- is bonded to three Nd3+ and one Ru4+ atom to form distorted ONd3Ru tetrahedra that share corners with eight ONd4 tetrahedra, a cornercorner with one ONd2Ru2 trigonal pyramid, edges with three ONd4 tetrahedra, and edges with two equivalent ONd2Ru2 trigonal pyramids. In the third O2- site, O2- is bonded to three Nd3+ and one Ru4+ atom to form ONd3Ru tetrahedra that share corners with eight ONd4 tetrahedra, a cornercorner with one ONd2Ru2 trigonal pyramid, edges with two equivalent ONd3Ru tetrahedra, and edges with two equivalent ONd2Ru2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Nd3+ and two equivalent Ru4+ atoms to form distorted ONd2Ru2 trigonal pyramids that share corners with four ONd4 tetrahedra, corners with two equivalent ONd2Ru2 trigonal pyramids, and edges with five ONd3Ru tetrahedra.
- 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:
- 1698753
- Report Number(s):
- mp-1210187
- Country of Publication:
- United States
- Language:
- English
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