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Title: Materials Data on Y2Cr2O7 by Materials Project

Abstract

Y3Cr4O12YO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one yttrium;dihydrate molecule and one Y3Cr4O12 framework. In the Y3Cr4O12 framework, there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.49 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 1.59 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.02–2.52 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.97 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.58 Å) and two longer (2.35 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded in a linear geometry to four O2- atoms.more » There is two shorter (1.29 Å) and two longer (2.26 Å) Cr–O bond length. In the fourth Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.11–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-14044
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; Y2Cr2O7; Cr-O-Y
OSTI Identifier:
1319029
DOI:
https://doi.org/10.17188/1319029

Citation Formats

The Materials Project. Materials Data on Y2Cr2O7 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1319029.
The Materials Project. Materials Data on Y2Cr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1319029
The Materials Project. 2014. "Materials Data on Y2Cr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1319029. https://www.osti.gov/servlets/purl/1319029. Pub date:Thu Feb 06 00:00:00 EST 2014
@article{osti_1319029,
title = {Materials Data on Y2Cr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3Cr4O12YO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one yttrium;dihydrate molecule and one Y3Cr4O12 framework. In the Y3Cr4O12 framework, there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.49 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 1.59 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.02–2.52 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.97 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.58 Å) and two longer (2.35 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded in a linear geometry to four O2- atoms. There is two shorter (1.29 Å) and two longer (2.26 Å) Cr–O bond length. In the fourth Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.11–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr4+ atom.},
doi = {10.17188/1319029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}