Materials Data on NdHoZr2O7 by Materials Project
HoNdZr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Nd3+ atoms to form ONd2Ho2 tetrahedra that share corners with sixteen ONd2Ho2 tetrahedra and edges with six ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+, one Nd3+, and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONdHoZr2 tetrahedra.
- 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:
- 1729080
- Report Number(s):
- mp-1220088
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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