Materials Data on Nd2Si3Pd by Materials Project
Nd2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of edge and face-sharing NdSi8Pd4 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.23 Å) Nd–Pd bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing NdSi12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.19 Å) Nd–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Pd–Si bond lengths are 2.39 Å. Si is bonded in a 1-coordinate geometry to six Nd, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.
- 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:
- 1655303
- Report Number(s):
- mp-1210018
- Country of Publication:
- United States
- Language:
- English
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