Materials Data on Nd4Ni3O8 by Materials Project
Nd4Ni3O8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.77 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.60 Å) Nd–O bond lengths. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.98 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve equivalent ONd4Ni2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–68°. In the second O2- site, O2- is bonded to four Nd3+ and two equivalent Ni+1.33+ atoms to form distorted ONd4Ni2 octahedra that share corners with eight ONd4Ni2 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three ONd4Ni2 octahedra, an edgeedge with one ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
- 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:
- 1193418
- Report Number(s):
- mp-18738
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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