Materials Data on SrNd3 by Materials Project
SrNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Nd atoms to form SrNd12 cuboctahedra that share corners with six equivalent SrNd12 cuboctahedra, corners with twelve NdSr4Nd8 cuboctahedra, edges with eighteen NdSr4Nd8 cuboctahedra, faces with eight equivalent SrNd12 cuboctahedra, and faces with twelve NdSr4Nd8 cuboctahedra. There are six shorter (3.81 Å) and six longer (3.83 Å) Sr–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Sr and eight Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen equivalent NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.68–3.99 Å. In the second Nd site, Nd is bonded to four equivalent Sr and eight equivalent Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve equivalent NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1729557
- Report Number(s):
- mp-1187221
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on KNd3 by Materials Project
Materials Data on Na3Np by Materials Project
Materials Data on Na3Nd by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1316399
Materials Data on Na3Np by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1700934
Materials Data on Na3Nd by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1316520