Materials Data on Ho4Zr3O12 by Materials Project
Ho4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three ZrO6 octahedra, edges with three ZrO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ho–O bond distances ranging from 2.22–2.47 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.57 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Zr–O bond distances ranging from 2.08–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OHo3Zr tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OHo3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OHo3Zr 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:
- 1697196
- Report Number(s):
- mp-1224122
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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