Table 1. Crystal and Structure Refinement Data.
| empirical formula | LiNa11B28O48 | Li1.45Na7.55B21O36 | Li2Na4Ca7Sr2B13O27F9 |
| temperature | 297.15 K | 273.15 K | 273.15 K |
| crystal system, space group | hexagonal, P63/mcm | hexagonal, P63/mcm | hexagonal, P63/m |
| unit cell dimensions | a = 9.50430(10) Å | a = 9.3446(3) Å | a = 9.32940(10) Å |
| b = 9.50430(10) Å | b = 9.3446(3) Å | b = 9.32940(10) Å | |
| c = 25.0041(3) Å | c = 20.2013(10) Å | b = 19.5978(5) Å | |
| volume | 1956.06(5) Å3 | 1527.68(12) Å3 | 1477.22(5) Å3 |
| Z, calculated density | 2, 2.259 g·cm–3 | 2, 2.145 g·cm–3 | 2, 2.934 g·cm–3 |
| crystal size | 0.059 × 0.078 × 0.081 mm3 | 0.11 × 0.12 × 0.15 mm3 | 0.102 × 0.103 × 0.112 mm3 |
| absorption coefficient | 2.894 mm–1 | 0.286 mm–1 | 5.053 mm–1 |
| F (000) | 1296 | 961 | 1256 |
| radiation | Cu Kα (λ = 1.54178) | Mo Kα (λ = 0.71073) | Mo Kα (λ = 0.71073) |
| θ range for data collection | 3.54 to 68.3° | 2.016 to 17.483° | 2.016 to 17.483° |
| limiting indices | –11 ≤ h ≤ 10, –9 ≤ k ≤ 11, –19 ≤ l ≤ 30 | –12 ≤ h ≤ 12, –11 ≤ k ≤ 12, –26 ≤ l ≤ 26 | –9 ≤ h ≤ 12, –12 ≤ k ≤ 12, –25 ≤ l ≤ 25 |
| reflections collected/unique | 14 995/688 [Rint = 0.0578] | 11 789/669 [Rint = 0.0862] | 9997/1164 [Rint = 0.0390] |
| data/restraints/parameters | 688/6/96 | 669/0/69 | 1164/0/104 |
| goodness-of-fit on F2 | 1.216 | 1.031 | 1.155 |
| final R indices [Fo2 > 2σ(Fo2)]a | R1 = 0.0625, wR2 = 0.1347 | R1 = 0.0321, wR2 = 0.0851 | R1 = 0.0290, wR2 = 0.0769 |
| largest diff. peak and hole | 0.44 and –0.63 e·Å–3 | 0.91 and –0.76 e·Å–3 | 1.09 and –0.68 e·Å–3 |
a
R1 = ∑||Fo| – |F|| / ∑|Fo| and wR2 = [∑w(Fo2 – Fc2)2 / ∑wFo4]1/2 for Fo2 > 2σ(Fo2).