Materials Data on Nd3Re2O9 by Materials Project
Abstract
Nd3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.95 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.67 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.95 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one Re+4.50+ atom. In the second O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210151
- 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; Nd3Re2O9; Nd-O-Re
- OSTI Identifier:
- 1710048
- DOI:
- https://doi.org/10.17188/1710048
Citation Formats
The Materials Project. Materials Data on Nd3Re2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1710048.
The Materials Project. Materials Data on Nd3Re2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1710048
The Materials Project. 2020.
"Materials Data on Nd3Re2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1710048. https://www.osti.gov/servlets/purl/1710048. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710048,
title = {Materials Data on Nd3Re2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.95 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.67 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.95 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one Re+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the fifth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Re+4.50+ atoms.},
doi = {10.17188/1710048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}