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Title: Materials Data on Gd2B(OF)3 by Materials Project

Abstract

Gd2(BO3)F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.42 Å. There are a spread of Gd–F bond distances ranging from 2.35–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.38 Å) and one longer (2.50 Å) Gd–O bond lengths. There are a spread of Gd–F bond distances ranging from 2.28–2.60 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.62 Å. There are a spread of Gd–F bond distances ranging from 2.27–2.47 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. There are one shorter (2.30 Å) and one longer (2.52 Å) Gd–F bond lengths. There are two inequivalent B3+ sites.more » In the first 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. In the second 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms.« less

Publication Date:
Other Number(s):
mp-554636
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; Gd2B(OF)3; B-F-Gd-O
OSTI Identifier:
1267992
DOI:
10.17188/1267992

Citation Formats

The Materials Project. Materials Data on Gd2B(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267992.
The Materials Project. Materials Data on Gd2B(OF)3 by Materials Project. United States. doi:10.17188/1267992.
The Materials Project. 2020. "Materials Data on Gd2B(OF)3 by Materials Project". United States. doi:10.17188/1267992. https://www.osti.gov/servlets/purl/1267992. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267992,
title = {Materials Data on Gd2B(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2(BO3)F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.42 Å. There are a spread of Gd–F bond distances ranging from 2.35–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.38 Å) and one longer (2.50 Å) Gd–O bond lengths. There are a spread of Gd–F bond distances ranging from 2.28–2.60 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.62 Å. There are a spread of Gd–F bond distances ranging from 2.27–2.47 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. There are one shorter (2.30 Å) and one longer (2.52 Å) Gd–F bond lengths. There are two inequivalent B3+ sites. In the first 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. In the second 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Gd3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms.},
doi = {10.17188/1267992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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