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Title: Materials Data on HoBO3 by Materials Project

Abstract

HoBO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, 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 2.25–2.48 Å. In the second Ho3+ site, Ho3+ is bonded to eight O2- atoms to form HoO8 hexagonal bipyramids that share corners with two equivalent HoO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four equivalent BO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.44 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and edges with two equivalent HoO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent HoO8 hexagonal bipyramids and corners with two equivalent BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are four inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent B3+ atoms.« less

Publication Date:
Other Number(s):
mp-752713
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HoBO3; B-Ho-O
OSTI Identifier:
1288786
DOI:
https://doi.org/10.17188/1288786

Citation Formats

The Materials Project. Materials Data on HoBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288786.
The Materials Project. Materials Data on HoBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1288786
The Materials Project. 2020. "Materials Data on HoBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1288786. https://www.osti.gov/servlets/purl/1288786. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1288786,
title = {Materials Data on HoBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {HoBO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, 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 2.25–2.48 Å. In the second Ho3+ site, Ho3+ is bonded to eight O2- atoms to form HoO8 hexagonal bipyramids that share corners with two equivalent HoO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four equivalent BO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.44 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and edges with two equivalent HoO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent HoO8 hexagonal bipyramids and corners with two equivalent BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent B3+ atoms.},
doi = {10.17188/1288786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}