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Title: Materials Data on Ho2Zr2O7 by Materials Project

Abstract

Ho2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.27 Å) and four longer (2.29 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site,more » O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ho3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OHoZr3 tetrahedra.« less

Authors:
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1282654
Report Number(s):
mp-675300
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ho2Zr2O7; Ho-O-Zr

Citation Formats

The Materials Project. Materials Data on Ho2Zr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282654.
The Materials Project. Materials Data on Ho2Zr2O7 by Materials Project. United States. https://doi.org/10.17188/1282654
The Materials Project. Sat . "Materials Data on Ho2Zr2O7 by Materials Project". United States. https://doi.org/10.17188/1282654. https://www.osti.gov/servlets/purl/1282654.
@article{osti_1282654,
title = {Materials Data on Ho2Zr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.27 Å) and four longer (2.29 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with ten OHo2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ho3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OHoZr3 tetrahedra.},
doi = {10.17188/1282654},
url = {https://www.osti.gov/biblio/1282654}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}