U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdZr9O20 by Materials Project
Abstract
NdZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.53 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.62 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the sixth Zr site, Zr is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-674436
- 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; NdZr9O20; Nd-O-Zr
- OSTI Identifier:
- 1282496
- DOI:
- https://doi.org/10.17188/1282496
Citation Formats
The Materials Project. Materials Data on NdZr9O20 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282496.
The Materials Project. Materials Data on NdZr9O20 by Materials Project. United States. doi:https://doi.org/10.17188/1282496
The Materials Project. 2020.
"Materials Data on NdZr9O20 by Materials Project". United States. doi:https://doi.org/10.17188/1282496. https://www.osti.gov/servlets/purl/1282496. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282496,
title = {Materials Data on NdZr9O20 by Materials Project},
author = {The Materials Project},
abstractNote = {NdZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.53 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.62 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.58 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four ONdZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the twelfth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six ONdZr3 tetrahedra. In the thirteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the twentieth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra.},
doi = {10.17188/1282496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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