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Title: Materials Data on Dy(BO2)3 by Materials Project

Abstract

Dy(BO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.51 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.73 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.61 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.91 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. In the third B3+more » site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two equivalent B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3261
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; Dy(BO2)3; B-Dy-O
OSTI Identifier:
1206323
DOI:
10.17188/1206323

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Dy(BO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206323.
Persson, Kristin, & Project, Materials. Materials Data on Dy(BO2)3 by Materials Project. United States. doi:10.17188/1206323.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Dy(BO2)3 by Materials Project". United States. doi:10.17188/1206323. https://www.osti.gov/servlets/purl/1206323. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1206323,
title = {Materials Data on Dy(BO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Dy(BO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.51 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.73 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.61 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.91 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two equivalent B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms.},
doi = {10.17188/1206323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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