cifkit coordination geometry and atomic-site analysis for Fe3(NiB)2.
Coordination geometry and atomic-site analysis generated with cifkit.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -102.9949 eV; energy change = 0.0000 eV; symmetry: P2/m → P2/m
Formula | Structure type | Space group | Database source | Shortest distance (Å) | Unit-cell atoms |
|---|---|---|---|---|---|
Fe3(NiB)2 | Unknown | Unknown | MP |
a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) |
|---|---|---|---|---|---|
5.598 | 9.4171 | 2.8247 | 89.98932 |
Site | CN | Method | Packing efficiency | Polyhedron volume (ų) | Vertices | Edges | Faces |
|---|---|---|---|---|---|---|---|
Fe0 |
Site | Nearest neighbor | Distance (Å) |
|---|---|---|
Fe0 | B6 | 2.069 |
Fe1 | B7 | 2.111 |
Fe2 |
If this analysis is useful, consider citing Lee & Oliynyk, Journal of Open Source Software 9, 7205 (2024), https://doi.org/10.21105/joss.07205.
1.8 |
14 |
89.9899
117.48614 |
dist_by_shortest_dist |
0.729 |
41.983 |
14 |
36 |
24 |
Fe1 | 17 | dist_by_CIF_radius_sum | 0.66 | 46.819 | 17 | 45 | 30 |
Fe2 | 17 | dist_by_CIF_radius_sum | 0.653 | 51.95 | 17 | 45 | 30 |
Fe3 | 17 | dist_by_CIF_radius_sum | 0.653 | 51.941 | 17 | 45 | 30 |
Fe4 | 17 | dist_by_CIF_radius_sum | 0.646 | 46.815 | 17 | 45 | 30 |
Fe5 | 14 | dist_by_shortest_dist | 0.685 | 41.994 | 14 | 36 | 24 |
B6 | 9 | dist_by_shortest_dist | 0.622 | 19.195 | 9 | 21 | 14 |
B7 | 9 | dist_by_shortest_dist | 0.674 | 17.763 | 9 | 21 | 14 |
B8 | 9 | dist_by_shortest_dist | 0.674 | 17.767 | 9 | 21 | 14 |
B9 | 9 | dist_by_shortest_dist | 0.623 | 19.201 | 9 | 21 | 14 |
Ni10 | 14 | dist_by_shortest_dist | 0.696 | 44.151 | 14 | 36 | 24 |
Ni11 | 10 | dist_by_shortest_dist | 0.471 | 29.437 | 10 | 24 | 16 |
Ni12 | 14 | dist_by_shortest_dist | 0.711 | 44.151 | 14 | 36 | 24 |
Ni13 | 10 | dist_by_shortest_dist | 0.475 | 29.454 | 10 | 24 | 16 |
B8
2.125 |
Fe3 | B7 | 2.126 |
Fe4 | B8 | 2.111 |
Fe5 | B9 | 2.069 |
B6 | B7 | 1.8 |
B7 | B6 | 1.8 |
B8 | B9 | 1.8 |
B9 | B8 | 1.8 |
Ni10 | B7 | 2.099 |
Ni11 | B6 | 2.136 |
Ni12 | B8 | 2.099 |
Ni13 | B9 | 2.135 |