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Title: Materials Data on Gd(IO3)3 by Materials Project

Abstract

Gd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.76 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.88 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinatemore » geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.74 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.« less

Publication Date:
Other Number(s):
mp-510661
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; Gd(IO3)3; Gd-I-O
OSTI Identifier:
1263048
DOI:
https://doi.org/10.17188/1263048

Citation Formats

The Materials Project. Materials Data on Gd(IO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263048.
The Materials Project. Materials Data on Gd(IO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1263048
The Materials Project. 2020. "Materials Data on Gd(IO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1263048. https://www.osti.gov/servlets/purl/1263048. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1263048,
title = {Materials Data on Gd(IO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.76 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.88 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.74 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.},
doi = {10.17188/1263048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}