DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiHo6B3O14 by Materials Project

Abstract

LiHo6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.55 Å. There are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.23–2.42 Å. 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 2.27–2.51 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.26–2.42 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bondmore » distances ranging from 2.27–2.41 Å. In the sixth 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 2.22–2.52 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Ho3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Ho3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211170
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiHo6B3O14; B-Ho-Li-O
OSTI Identifier:
1666868
DOI:
https://doi.org/10.17188/1666868

Citation Formats

The Materials Project. Materials Data on LiHo6B3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666868.
The Materials Project. Materials Data on LiHo6B3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1666868
The Materials Project. 2020. "Materials Data on LiHo6B3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1666868. https://www.osti.gov/servlets/purl/1666868. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1666868,
title = {Materials Data on LiHo6B3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {LiHo6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.55 Å. There are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.23–2.42 Å. 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 2.27–2.51 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.26–2.42 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.41 Å. In the sixth 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 2.22–2.52 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Ho3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Ho3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom.},
doi = {10.17188/1666868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}