Table 2. Selected bond lengths and interatomic distances for nominal Li6La3ZrTaO12, as determined from neutron diffraction on CZ-single crystal.
| T = 2.5 K | |||
| La1—O1i | 2.4906 (5) | Li2—O1vi | 1.858 (6) |
| La1—O1 | 2.5869 (5) | Li2—O1vii | 2.086 (5) |
| Zr1—O1ii | 2.0431 (4) | Li2—O1viii | 2.280 (5) |
| Li1⋯Li2iii | 1.628 (6) | Li2⋯Li1ix | 2.319 (6) |
| Li1—O1iv | 1.9170 (5) | Li2—O1x | 2.654 (5) |
| Li1⋯Li2v | 2.319 (6) | Li2—O1xi | 2.675 (5) |
| Li2⋯Li2vi | 0.722 (11) | ||
| T = 200 K | |||
| La1—O1i | 2.4916 (5) | Li2—O1vi | 1.856 (6) |
| La1—O1 | 2.5901 (5) | Li2—O1vii | 2.092 (5) |
| Zr1—O1ii | 2.0429 (5) | Li2—O1viii | 2.284 (6) |
| Li1⋯Li2iii | 1.631 (6) | Li2⋯Li1ix | 2.318 (6) |
| Li1—O1iv | 1.9185 (5) | Li2—O1x | 2.657 (6) |
| Li1⋯Li2v | 2.318 (6) | Li2—O1xi | 2.670 (5) |
| Li2⋯Li2vi | 0.715 (11) | ||
| T = 300 K | |||
| La1—O1i | 2.4945 (5) | Li2—O1vi | 1.851 (6) |
| La1—O1vi | 2.5940 (5) | Li2—O1vii | 2.097 (5) |
| Zr1—O1ii | 2.0446 (5) | Li2—O1viii | 2.297 (5) |
| Li1⋯Li2iii | 1.634 (6) | Li2⋯Li1ix | 2.322 (6) |
| Li1—O1iv | 1.9224 (4) | Li2—O1x | 2.671 (5) |
| Li1⋯Li2v | 2.322 (6) | Li2—O1xi | 2.672 (5) |
| Li2⋯Li2vi | 0.715 (10) | ||
| T = 400 K | |||
| La1—O1i | 2.4991 (9) | Li2—O1vi | 1.879 (14) |
| La1—O1xii | 2.6002 (9) | Li2—O1vii | 2.112 (10) |
| Zr1—O1ii | 2.0459 (9) | Li2⋯Li1ix | 2.296 (14) |
| Li1⋯Li2iii | 1.668 (15) | Li2—O1viii | 2.316 (12) |
| Li1—O1iv | 1.9291 (9) | Li2—O1x | 2.653 (13) |
| Li1⋯Li2v | 2.296 (14) | Li2—O1xi | 2.661 (10) |
| Li2⋯Li2vi | 0.66 (2) | ||
Symmetry code(s): (i) z, x, y; (ii) x − 
, z − , y − ; (iii) −y + 
, z − , x; (iv) −z + 
, −y + , x + ; (v) −z + , y − , −x + ; (vi) −x + , z − , y + ; (vii) −y + , −z + , −x + ; (viii) y, −z + , x + ; (ix) y, z, x; (x) −y + , x + , −z + ; (xi) y − , −x + , −z + ; (xii) x, −y, −z + .