Materials Data on Na3Nd by Materials Project
Abstract
Na3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. Both Na–Na bond lengths are 3.59 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the third Na site, Na is bonded to eight Na and four equivalent Nd atomsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-983562
- 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; Na3Nd; Na-Nd
- OSTI Identifier:
- 1316520
- DOI:
- https://doi.org/10.17188/1316520
Citation Formats
The Materials Project. Materials Data on Na3Nd by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316520.
The Materials Project. Materials Data on Na3Nd by Materials Project. United States. doi:https://doi.org/10.17188/1316520
The Materials Project. 2020.
"Materials Data on Na3Nd by Materials Project". United States. doi:https://doi.org/10.17188/1316520. https://www.osti.gov/servlets/purl/1316520. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1316520,
title = {Materials Data on Na3Nd by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. Both Na–Na bond lengths are 3.59 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. In the third Na site, Na is bonded to eight Na and four equivalent Nd atoms to form distorted NaNa8Nd4 cuboctahedra that share corners with four equivalent NdNa12 cuboctahedra, corners with fourteen NaNa8Nd4 cuboctahedra, edges with six equivalent NdNa12 cuboctahedra, edges with twelve NaNa8Nd4 cuboctahedra, faces with four equivalent NdNa12 cuboctahedra, and faces with sixteen NaNa8Nd4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.67 Å) and two longer (3.69 Å) Na–Nd bond lengths. Nd is bonded to twelve Na atoms to form NdNa12 cuboctahedra that share corners with six equivalent NdNa12 cuboctahedra, corners with twelve NaNa8Nd4 cuboctahedra, edges with eighteen NaNa8Nd4 cuboctahedra, faces with eight equivalent NdNa12 cuboctahedra, and faces with twelve NaNa8Nd4 cuboctahedra.},
doi = {10.17188/1316520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}