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Title: Materials Data on ErFeGe2O7 by Materials Project

Abstract

ErFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with two GeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one ErO6 pentagonal pyramid. There are a spread of Er–O bond distances ranging from 2.20–2.41 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent ErO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.36 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent ErO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2-more » atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent ErO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Fe3+, and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1213525
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ErFeGe2O7; Er-Fe-Ge-O
OSTI Identifier:
1739131
DOI:
https://doi.org/10.17188/1739131

Citation Formats

The Materials Project. Materials Data on ErFeGe2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1739131.
The Materials Project. Materials Data on ErFeGe2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1739131
The Materials Project. 2020. "Materials Data on ErFeGe2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1739131. https://www.osti.gov/servlets/purl/1739131. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1739131,
title = {Materials Data on ErFeGe2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {ErFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with two GeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one ErO6 pentagonal pyramid. There are a spread of Er–O bond distances ranging from 2.20–2.41 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent ErO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.36 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent ErO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent ErO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Fe3+, and one Ge4+ atom.},
doi = {10.17188/1739131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}