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Title: Materials Data on Ce2(GeO3)3 by Materials Project

Abstract

Ce2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.84 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.95 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.88–2.03 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ge–O bond distances ranging from 1.83–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4more » tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.74 Å) and two longer (1.79 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two Ce3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697672
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; Ce2(GeO3)3; Ce-Ge-O
OSTI Identifier:
1285179
DOI:
10.17188/1285179

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce2(GeO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285179.
Persson, Kristin, & Project, Materials. Materials Data on Ce2(GeO3)3 by Materials Project. United States. doi:10.17188/1285179.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ce2(GeO3)3 by Materials Project". United States. doi:10.17188/1285179. https://www.osti.gov/servlets/purl/1285179. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1285179,
title = {Materials Data on Ce2(GeO3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce2(GeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.84 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.95 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, and edges with two equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.88–2.03 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ge–O bond distances ranging from 1.83–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.74 Å) and two longer (1.79 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two Ce3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce3+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Ge4+ atom.},
doi = {10.17188/1285179},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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