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Title: Materials Data on Ca3Zr2O7 by Materials Project

Abstract

Ca3Zr2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.36 Å) and four longer (2.47 Å) Ca–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-756052
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; Ca3Zr2O7; Ca-O-Zr
OSTI Identifier:
1290333
DOI:
10.17188/1290333

Citation Formats

The Materials Project. Materials Data on Ca3Zr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290333.
The Materials Project. Materials Data on Ca3Zr2O7 by Materials Project. United States. doi:10.17188/1290333.
The Materials Project. 2020. "Materials Data on Ca3Zr2O7 by Materials Project". United States. doi:10.17188/1290333. https://www.osti.gov/servlets/purl/1290333. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1290333,
title = {Materials Data on Ca3Zr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Zr2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.36 Å) and four longer (2.47 Å) Ca–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1290333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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