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Title: Materials Data on Gd2SiO5 by Materials Project

Abstract

Gd2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.79 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids and an edgeedge with one GdO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+more » and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542831
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; Gd2SiO5; Gd-O-Si
OSTI Identifier:
1266749
DOI:
10.17188/1266749

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Gd2SiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266749.
Persson, Kristin, & Project, Materials. Materials Data on Gd2SiO5 by Materials Project. United States. doi:10.17188/1266749.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Gd2SiO5 by Materials Project". United States. doi:10.17188/1266749. https://www.osti.gov/servlets/purl/1266749. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1266749,
title = {Materials Data on Gd2SiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Gd2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.79 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids and an edgeedge with one GdO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.},
doi = {10.17188/1266749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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