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Title: Materials Data on NaErGeO4 by Materials Project

Abstract

NaErGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent ErO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent ErO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ErO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Er–O bond distances ranging from 2.21–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging frommore » 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Er3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-17487
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; NaErGeO4; Er-Ge-Na-O
OSTI Identifier:
1192531
DOI:
10.17188/1192531

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaErGeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192531.
Persson, Kristin, & Project, Materials. Materials Data on NaErGeO4 by Materials Project. United States. doi:10.17188/1192531.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaErGeO4 by Materials Project". United States. doi:10.17188/1192531. https://www.osti.gov/servlets/purl/1192531. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192531,
title = {Materials Data on NaErGeO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaErGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent ErO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent ErO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ErO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Er–O bond distances ranging from 2.21–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Er3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom.},
doi = {10.17188/1192531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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