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Title: Materials Data on CaZrGeO5 by Materials Project

Abstract

CaZrGeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–O bond distances ranging from 2.05–2.17 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to onemore » Ca2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644295
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; CaZrGeO5; Ca-Ge-O-Zr
OSTI Identifier:
1280428
DOI:
10.17188/1280428

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaZrGeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280428.
Persson, Kristin, & Project, Materials. Materials Data on CaZrGeO5 by Materials Project. United States. doi:10.17188/1280428.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaZrGeO5 by Materials Project". United States. doi:10.17188/1280428. https://www.osti.gov/servlets/purl/1280428. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280428,
title = {Materials Data on CaZrGeO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaZrGeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–O bond distances ranging from 2.05–2.17 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom.},
doi = {10.17188/1280428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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