U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tb2Cr3O19 by Materials Project
Abstract
Tb2Cr3O17O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Tb2Cr3O17 framework. In the Tb2Cr3O17 framework, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Tb–O bond distances ranging from 2.22–3.11 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to twomore »
- Publication Date:
- Other Number(s):
- mp-1179603
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-O-Tb; Tb2Cr3O19; crystal structure
- OSTI Identifier:
- 1672545
- DOI:
- https://doi.org/10.17188/1672545
Citation Formats
Materials Data on Tb2Cr3O19 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1672545.
Materials Data on Tb2Cr3O19 by Materials Project. United States. doi:https://doi.org/10.17188/1672545
2019.
"Materials Data on Tb2Cr3O19 by Materials Project". United States. doi:https://doi.org/10.17188/1672545. https://www.osti.gov/servlets/purl/1672545. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1672545,
title = {Materials Data on Tb2Cr3O19 by Materials Project},
abstractNote = {Tb2Cr3O17O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Tb2Cr3O17 framework. In the Tb2Cr3O17 framework, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Tb–O bond distances ranging from 2.22–3.11 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Tb and one Cr atom. In the second O site, O is bonded in a distorted water-like geometry to one Tb and one Cr atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Tb and one Cr atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Tb and one Cr atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cr atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Tb atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Tb and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Tb atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Tb atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1672545},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}