Materials Data on NbPt3 by Materials Project
Pt3Nb is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with three NbPt12 cuboctahedra, corners with eight PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with fourteen PtNb4Pt8 cuboctahedra, faces with five NbPt12 cuboctahedra, and faces with ten PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.77–2.88 Å. In the second Nb2+ site, Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with three NbPt12 cuboctahedra, corners with eight PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with fourteen PtNb4Pt8 cuboctahedra, faces with five NbPt12 cuboctahedra, and faces with twelve PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.76–2.88 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with six PtNb4Pt8 cuboctahedra, corners with eight NbPt12 cuboctahedra, edges with eighteen PtNb4Pt8 cuboctahedra, faces with six NbPt12 cuboctahedra, and faces with ten PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.81–2.85 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four Nb2+ and eight Pt+0.67- atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.89 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with thirteen PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with ten PtNb4Pt8 cuboctahedra, faces with four NbPt12 cuboctahedra, and faces with twelve PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.84 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with eleven PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with eleven PtNb4Pt8 cuboctahedra, faces with four NbPt12 cuboctahedra, and faces with fourteen PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–2.83 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1189131
- Report Number(s):
- mp-12700
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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