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The crystal structure of single-crystal Kondo insulator YbB12 was studied at nine temperatures in the range 85–293 K based on X-ray diffraction data. Very weak Jahn–Teller distortions of the cubic lattice were detected at all temperatures, but did not require a revision of the structural model. Heat capacity and electrical conductivity of YbB12 single crystals were studied in the temperature range 1.9–300 K. It is found that both the structural parameters and the indicated physical properties have some specific features in the temperature range 120–160 K. The unit cell of YbB12 contracts when cooled below 160 K and expands at around 120 K. The temperature dependences of the equivalent atomic displacement parameters Ueq(T) are no longer monotonic around 140 K and should be modeled by two Einstein curves for Yb and two Debye curves for boron atoms above and below this temperature. As follows from the temperature behavior of the specific heat, coupled oscillations of Yb ions in a double-well potential lead to the appearance of a charge gap in the density of states and gradual deterioration in conductive properties of the crystal below 150 K. This metal–insulator phase transition is accompanied by a kink in the Ueq(T) curves and changes in the unit-cell values.
Supporting information
CCDC references: 2036587; 2036588; 2036589; 2036590; 2036591; 2036592; 2036593; 2036594; 2036595
Data collection: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for (85K), 100K, 110K, 120K, 130K, 140K, 160K, 293K. Cell refinement: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for (85K), 100K, 110K, 120K, 130K, 140K, 160K, 293K. Data reduction: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for (85K), 100K, 110K, 120K, 130K, 140K, 160K, 293K.
Crystal data top
B12Yb | Dx = 4.844 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7463 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.4598 (2) Å | µ = 22.35 mm−1 |
V = 415.13 (2) Å3 | T = 88 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.29 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.038 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.2°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→19 |
Tmin = 0.02, Tmax = 0.221 | l = −20→20 |
10669 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.010 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000169F2) |
wR(F2) = 0.013 | (Δ/σ)max = 0.003 |
S = 1.03 | Δρmax = 1.16 e Å−3 |
267 reflections | Δρmin = −1.63 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 7100 (200) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00107 (2) | |
B1 | 0.16928 (11) | 0.16928 (11) | 0.5 | 0.00336 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00107 (4) | 0.00107 (4) | 0.00107 (4) | 0 | 0 | 0 |
B1 | 0.00349 (15) | 0.00349 (15) | 0.0031 (2) | −0.0008 (2) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7715 (8) | Yb1—B1xvii | 2.7715 (8) |
Yb1—B1ii | 2.7715 (8) | Yb1—B1xviii | 2.7715 (8) |
Yb1—B1iii | 2.7715 (8) | Yb1—B1xix | 2.7715 (8) |
Yb1—B1iv | 2.7715 (8) | Yb1—B1xx | 2.7715 (8) |
Yb1—B1v | 2.7715 (8) | Yb1—B1xxi | 2.7715 (8) |
Yb1—B1vi | 2.7715 (8) | Yb1—B1xxii | 2.7715 (8) |
Yb1—B1vii | 2.7715 (8) | Yb1—B1xxiii | 2.7715 (8) |
Yb1—B1viii | 2.7715 (8) | Yb1—B1xxiv | 2.7715 (8) |
Yb1—B1ix | 2.7715 (8) | B1—B1xxv | 1.7032 (12) |
Yb1—B1x | 2.7715 (8) | B1—B1xxvi | 2.5255 (12) |
Yb1—B1xi | 2.7715 (8) | B1—B1xxvii | 2.5255 (12) |
Yb1—B1xii | 2.7715 (8) | B1—B1xxviii | 1.7858 (8) |
Yb1—B1xiii | 2.7715 (8) | B1—B1xv | 1.7858 (8) |
Yb1—B1xiv | 2.7715 (8) | B1—B1xxix | 1.7858 (8) |
Yb1—B1xv | 2.7715 (8) | B1—B1xxi | 1.7858 (8) |
Yb1—B1xvi | 2.7715 (8) | | |
| | | |
B1i—Yb1—B1ii | 144.21 (2) | B1ix—Yb1—B1x | 144.21 (2) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.79 (2) | B1ix—Yb1—B1xii | 35.79 (2) |
B1i—Yb1—B1v | 54.21 (2) | B1ix—Yb1—B1xiii | 54.21 (2) |
B1i—Yb1—B1vi | 90.00 (2) | B1ix—Yb1—B1xiv | 90.00 (2) |
B1i—Yb1—B1vii | 125.79 (2) | B1ix—Yb1—B1xv | 125.79 (2) |
B1i—Yb1—B1viii | 90.00 (2) | B1ix—Yb1—B1xvi | 90.00 (2) |
B1i—Yb1—B1ix | 113.928 (15) | B1ix—Yb1—B1xvii | 37.589 (16) |
B1i—Yb1—B1x | 37.589 (16) | B1ix—Yb1—B1xviii | 113.928 (15) |
B1i—Yb1—B1xi | 66.072 (15) | B1ix—Yb1—B1xix | 142.411 (16) |
B1i—Yb1—B1xii | 142.411 (16) | B1ix—Yb1—B1xx | 66.072 (15) |
B1i—Yb1—B1xiii | 66.072 (15) | B1ix—Yb1—B1xxi | 142.411 (16) |
B1i—Yb1—B1xiv | 142.411 (16) | B1ix—Yb1—B1xxii | 66.072 (15) |
B1i—Yb1—B1xv | 113.928 (15) | B1ix—Yb1—B1xxiii | 37.589 (16) |
B1i—Yb1—B1xvi | 37.589 (16) | B1ix—Yb1—B1xxiv | 113.928 (15) |
B1i—Yb1—B1xvii | 78.019 (10) | B1x—Yb1—B1xi | 35.79 (2) |
B1i—Yb1—B1xviii | 113.928 (15) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.981 (10) | B1x—Yb1—B1xiii | 90.00 (2) |
B1i—Yb1—B1xx | 66.072 (15) | B1x—Yb1—B1xiv | 125.79 (2) |
B1i—Yb1—B1xxi | 78.019 (10) | B1x—Yb1—B1xv | 90.00 (2) |
B1i—Yb1—B1xxii | 113.928 (15) | B1x—Yb1—B1xvi | 54.21 (2) |
B1i—Yb1—B1xxiii | 101.981 (10) | B1x—Yb1—B1xvii | 113.928 (15) |
B1i—Yb1—B1xxiv | 66.072 (15) | B1x—Yb1—B1xviii | 78.019 (10) |
B1ii—Yb1—B1iii | 35.79 (2) | B1x—Yb1—B1xix | 66.072 (15) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.981 (10) |
B1ii—Yb1—B1v | 90.00 (2) | B1x—Yb1—B1xxi | 66.072 (15) |
B1ii—Yb1—B1vi | 125.79 (2) | B1x—Yb1—B1xxii | 101.981 (10) |
B1ii—Yb1—B1vii | 90.00 (2) | B1x—Yb1—B1xxiii | 113.928 (15) |
B1ii—Yb1—B1viii | 54.21 (2) | B1x—Yb1—B1xxiv | 78.019 (10) |
B1ii—Yb1—B1ix | 78.019 (10) | B1xi—Yb1—B1xii | 144.21 (2) |
B1ii—Yb1—B1x | 113.928 (15) | B1xi—Yb1—B1xiii | 125.79 (2) |
B1ii—Yb1—B1xi | 101.981 (10) | B1xi—Yb1—B1xiv | 90.00 (2) |
B1ii—Yb1—B1xii | 66.072 (15) | B1xi—Yb1—B1xv | 54.21 (2) |
B1ii—Yb1—B1xiii | 101.981 (10) | B1xi—Yb1—B1xvi | 90.00 (2) |
B1ii—Yb1—B1xiv | 66.072 (15) | B1xi—Yb1—B1xvii | 142.411 (16) |
B1ii—Yb1—B1xv | 78.019 (10) | B1xi—Yb1—B1xviii | 66.072 (15) |
B1ii—Yb1—B1xvi | 113.928 (15) | B1xi—Yb1—B1xix | 37.589 (16) |
B1ii—Yb1—B1xvii | 113.928 (15) | B1xi—Yb1—B1xx | 113.928 (15) |
B1ii—Yb1—B1xviii | 37.589 (16) | B1xi—Yb1—B1xxi | 37.589 (16) |
B1ii—Yb1—B1xix | 66.072 (15) | B1xi—Yb1—B1xxii | 113.928 (15) |
B1ii—Yb1—B1xx | 142.411 (16) | B1xi—Yb1—B1xxiii | 142.411 (16) |
B1ii—Yb1—B1xxi | 113.928 (15) | B1xi—Yb1—B1xxiv | 66.072 (15) |
B1ii—Yb1—B1xxii | 37.589 (16) | B1xii—Yb1—B1xiii | 90.00 (2) |
B1ii—Yb1—B1xxiii | 66.072 (15) | B1xii—Yb1—B1xiv | 54.21 (2) |
B1ii—Yb1—B1xxiv | 142.411 (16) | B1xii—Yb1—B1xv | 90.00 (2) |
B1iii—Yb1—B1iv | 144.21 (2) | B1xii—Yb1—B1xvi | 125.79 (2) |
B1iii—Yb1—B1v | 125.79 (2) | B1xii—Yb1—B1xvii | 66.072 (15) |
B1iii—Yb1—B1vi | 90.00 (2) | B1xii—Yb1—B1xviii | 101.981 (10) |
B1iii—Yb1—B1vii | 54.21 (2) | B1xii—Yb1—B1xix | 113.928 (15) |
B1iii—Yb1—B1viii | 90.00 (2) | B1xii—Yb1—B1xx | 78.019 (10) |
B1iii—Yb1—B1ix | 66.072 (15) | B1xii—Yb1—B1xxi | 113.928 (15) |
B1iii—Yb1—B1x | 142.411 (16) | B1xii—Yb1—B1xxii | 78.019 (10) |
B1iii—Yb1—B1xi | 113.928 (15) | B1xii—Yb1—B1xxiii | 66.072 (15) |
B1iii—Yb1—B1xii | 37.589 (16) | B1xii—Yb1—B1xxiv | 101.981 (10) |
B1iii—Yb1—B1xiii | 113.928 (15) | B1xiii—Yb1—B1xiv | 144.21 (2) |
B1iii—Yb1—B1xiv | 37.589 (16) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.072 (15) | B1xiii—Yb1—B1xvi | 35.79 (2) |
B1iii—Yb1—B1xvi | 142.411 (16) | B1xiii—Yb1—B1xvii | 37.589 (16) |
B1iii—Yb1—B1xvii | 101.981 (10) | B1xiii—Yb1—B1xviii | 113.928 (15) |
B1iii—Yb1—B1xviii | 66.072 (15) | B1xiii—Yb1—B1xix | 142.411 (16) |
B1iii—Yb1—B1xix | 78.019 (10) | B1xiii—Yb1—B1xx | 66.072 (15) |
B1iii—Yb1—B1xx | 113.928 (15) | B1xiii—Yb1—B1xxi | 142.411 (16) |
B1iii—Yb1—B1xxi | 101.981 (10) | B1xiii—Yb1—B1xxii | 66.072 (15) |
B1iii—Yb1—B1xxii | 66.072 (15) | B1xiii—Yb1—B1xxiii | 37.589 (16) |
B1iii—Yb1—B1xxiii | 78.019 (10) | B1xiii—Yb1—B1xxiv | 113.928 (15) |
B1iii—Yb1—B1xxiv | 113.928 (15) | B1xiv—Yb1—B1xv | 35.79 (2) |
B1iv—Yb1—B1v | 90.00 (2) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.21 (2) | B1xiv—Yb1—B1xvii | 113.928 (15) |
B1iv—Yb1—B1vii | 90.00 (2) | B1xiv—Yb1—B1xviii | 78.019 (10) |
B1iv—Yb1—B1viii | 125.79 (2) | B1xiv—Yb1—B1xix | 66.072 (15) |
B1iv—Yb1—B1ix | 101.981 (10) | B1xiv—Yb1—B1xx | 101.981 (10) |
B1iv—Yb1—B1x | 66.072 (15) | B1xiv—Yb1—B1xxi | 66.072 (15) |
B1iv—Yb1—B1xi | 78.019 (10) | B1xiv—Yb1—B1xxii | 101.981 (10) |
B1iv—Yb1—B1xii | 113.928 (15) | B1xiv—Yb1—B1xxiii | 113.928 (15) |
B1iv—Yb1—B1xiii | 78.019 (10) | B1xiv—Yb1—B1xxiv | 78.019 (10) |
B1iv—Yb1—B1xiv | 113.928 (15) | B1xv—Yb1—B1xvi | 144.21 (2) |
B1iv—Yb1—B1xv | 101.981 (10) | B1xv—Yb1—B1xvii | 142.411 (16) |
B1iv—Yb1—B1xvi | 66.072 (15) | B1xv—Yb1—B1xviii | 66.072 (15) |
B1iv—Yb1—B1xvii | 66.072 (15) | B1xv—Yb1—B1xix | 37.589 (16) |
B1iv—Yb1—B1xviii | 142.411 (16) | B1xv—Yb1—B1xx | 113.928 (15) |
B1iv—Yb1—B1xix | 113.928 (15) | B1xv—Yb1—B1xxi | 37.589 (16) |
B1iv—Yb1—B1xx | 37.589 (16) | B1xv—Yb1—B1xxii | 113.928 (15) |
B1iv—Yb1—B1xxi | 66.072 (15) | B1xv—Yb1—B1xxiii | 142.411 (16) |
B1iv—Yb1—B1xxii | 142.411 (16) | B1xv—Yb1—B1xxiv | 66.072 (15) |
B1iv—Yb1—B1xxiii | 113.928 (15) | B1xvi—Yb1—B1xvii | 66.072 (15) |
B1iv—Yb1—B1xxiv | 37.589 (16) | B1xvi—Yb1—B1xviii | 101.981 (10) |
B1v—Yb1—B1vi | 144.21 (2) | B1xvi—Yb1—B1xix | 113.928 (15) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.019 (10) |
B1v—Yb1—B1viii | 35.79 (2) | B1xvi—Yb1—B1xxi | 113.928 (15) |
B1v—Yb1—B1ix | 113.928 (15) | B1xvi—Yb1—B1xxii | 78.019 (10) |
B1v—Yb1—B1x | 37.589 (16) | B1xvi—Yb1—B1xxiii | 66.072 (15) |
B1v—Yb1—B1xi | 66.072 (15) | B1xvi—Yb1—B1xxiv | 101.981 (10) |
B1v—Yb1—B1xii | 142.411 (16) | B1xvii—Yb1—B1xviii | 144.21 (2) |
B1v—Yb1—B1xiii | 66.072 (15) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.411 (16) | B1xvii—Yb1—B1xx | 35.79 (2) |
B1v—Yb1—B1xv | 113.928 (15) | B1xvii—Yb1—B1xxi | 125.79 (2) |
B1v—Yb1—B1xvi | 37.589 (16) | B1xvii—Yb1—B1xxii | 90.00 (2) |
B1v—Yb1—B1xvii | 101.981 (10) | B1xvii—Yb1—B1xxiii | 54.21 (2) |
B1v—Yb1—B1xviii | 66.072 (15) | B1xvii—Yb1—B1xxiv | 90.00 (2) |
B1v—Yb1—B1xix | 78.019 (10) | B1xviii—Yb1—B1xix | 35.79 (2) |
B1v—Yb1—B1xx | 113.928 (15) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.981 (10) | B1xviii—Yb1—B1xxi | 90.00 (2) |
B1v—Yb1—B1xxii | 66.072 (15) | B1xviii—Yb1—B1xxii | 54.21 (2) |
B1v—Yb1—B1xxiii | 78.019 (10) | B1xviii—Yb1—B1xxiii | 90.00 (2) |
B1v—Yb1—B1xxiv | 113.928 (15) | B1xviii—Yb1—B1xxiv | 125.79 (2) |
B1vi—Yb1—B1vii | 35.79 (2) | B1xix—Yb1—B1xx | 144.21 (2) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.21 (2) |
B1vi—Yb1—B1ix | 78.019 (10) | B1xix—Yb1—B1xxii | 90.00 (2) |
B1vi—Yb1—B1x | 113.928 (15) | B1xix—Yb1—B1xxiii | 125.79 (2) |
B1vi—Yb1—B1xi | 101.981 (10) | B1xix—Yb1—B1xxiv | 90.00 (2) |
B1vi—Yb1—B1xii | 66.072 (15) | B1xx—Yb1—B1xxi | 90.00 (2) |
B1vi—Yb1—B1xiii | 101.981 (10) | B1xx—Yb1—B1xxii | 125.79 (2) |
B1vi—Yb1—B1xiv | 66.072 (15) | B1xx—Yb1—B1xxiii | 90.00 (2) |
B1vi—Yb1—B1xv | 78.019 (10) | B1xx—Yb1—B1xxiv | 54.21 (2) |
B1vi—Yb1—B1xvi | 113.928 (15) | B1xxi—Yb1—B1xxii | 144.21 (2) |
B1vi—Yb1—B1xvii | 66.072 (15) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.411 (16) | B1xxi—Yb1—B1xxiv | 35.79 (2) |
B1vi—Yb1—B1xix | 113.928 (15) | B1xxii—Yb1—B1xxiii | 35.79 (2) |
B1vi—Yb1—B1xx | 37.589 (16) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.072 (15) | B1xxiii—Yb1—B1xxiv | 144.21 (2) |
B1vi—Yb1—B1xxii | 142.411 (16) | Yb1xxx—B1—Yb1xxxi | 144.21 (3) |
B1vi—Yb1—B1xxiii | 113.928 (15) | Yb1xxx—B1—B1xxv | 72.10 (4) |
B1vi—Yb1—B1xxiv | 37.589 (16) | Yb1xxx—B1—B1xxvi | 62.90 (3) |
B1vii—Yb1—B1viii | 144.21 (2) | Yb1xxx—B1—B1xxvii | 152.90 (4) |
B1vii—Yb1—B1ix | 66.072 (15) | Yb1xxx—B1—B1xxviii | 71.21 (4) |
B1vii—Yb1—B1x | 142.411 (16) | Yb1xxx—B1—B1xv | 71.21 (4) |
B1vii—Yb1—B1xi | 113.928 (15) | Yb1xxx—B1—B1xxix | 129.01 (3) |
B1vii—Yb1—B1xii | 37.589 (16) | Yb1xxx—B1—B1xxi | 129.01 (3) |
B1vii—Yb1—B1xiii | 113.928 (15) | Yb1xxxi—B1—B1xxv | 72.10 (4) |
B1vii—Yb1—B1xiv | 37.589 (16) | Yb1xxxi—B1—B1xxvi | 152.90 (4) |
B1vii—Yb1—B1xv | 66.072 (15) | Yb1xxxi—B1—B1xxvii | 62.90 (3) |
B1vii—Yb1—B1xvi | 142.411 (16) | Yb1xxxi—B1—B1xxviii | 129.01 (3) |
B1vii—Yb1—B1xvii | 78.019 (10) | Yb1xxxi—B1—B1xv | 129.01 (3) |
B1vii—Yb1—B1xviii | 113.928 (15) | Yb1xxxi—B1—B1xxix | 71.21 (4) |
B1vii—Yb1—B1xix | 101.981 (10) | Yb1xxxi—B1—B1xxi | 71.21 (4) |
B1vii—Yb1—B1xx | 66.072 (15) | B1xxv—B1—B1xxvi | 135.00 (5) |
B1vii—Yb1—B1xxi | 78.019 (10) | B1xxv—B1—B1xxvii | 135.00 (5) |
B1vii—Yb1—B1xxii | 113.928 (15) | B1xxv—B1—B1xxviii | 120.00 (4) |
B1vii—Yb1—B1xxiii | 101.981 (10) | B1xxv—B1—B1xv | 120.00 (4) |
B1vii—Yb1—B1xxiv | 66.072 (15) | B1xxv—B1—B1xxix | 120.00 (4) |
B1viii—Yb1—B1ix | 101.981 (10) | B1xxv—B1—B1xxi | 120.00 (4) |
B1viii—Yb1—B1x | 66.072 (15) | B1xxvi—B1—B1xxvii | 90.00 (4) |
B1viii—Yb1—B1xi | 78.019 (10) | B1xxvi—B1—B1xxviii | 45.00 (3) |
B1viii—Yb1—B1xii | 113.928 (15) | B1xxvi—B1—B1xv | 45.00 (3) |
B1viii—Yb1—B1xiii | 78.019 (10) | B1xxvi—B1—B1xxix | 90.00 (4) |
B1viii—Yb1—B1xiv | 113.928 (15) | B1xxvi—B1—B1xxi | 90.00 (4) |
B1viii—Yb1—B1xv | 101.981 (10) | B1xxvii—B1—B1xxviii | 90.00 (4) |
B1viii—Yb1—B1xvi | 66.072 (15) | B1xxvii—B1—B1xv | 90.00 (4) |
B1viii—Yb1—B1xvii | 113.928 (15) | B1xxvii—B1—B1xxix | 45.00 (3) |
B1viii—Yb1—B1xviii | 37.589 (16) | B1xxvii—B1—B1xxi | 45.00 (3) |
B1viii—Yb1—B1xix | 66.072 (15) | B1xxviii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xx | 142.411 (16) | B1xxviii—B1—B1xxix | 60.00 (4) |
B1viii—Yb1—B1xxi | 113.928 (15) | B1xxviii—B1—B1xxi | 120.00 (6) |
B1viii—Yb1—B1xxii | 37.589 (16) | B1xv—B1—B1xxix | 120.00 (6) |
B1viii—Yb1—B1xxiii | 66.072 (15) | B1xv—B1—B1xxi | 60.00 (4) |
B1viii—Yb1—B1xxiv | 142.411 (16) | B1xxix—B1—B1xxi | 90.00 (5) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
Crystal data top
B12Yb | Dx = 4.844 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7418 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.4600 (2) Å | µ = 22.35 mm−1 |
V = 415.16 (2) Å3 | T = 100 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.29 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.038 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.2°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→19 |
Tmin = 0.02, Tmax = 0.221 | l = −20→20 |
10668 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.010 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000169F2) |
wR(F2) = 0.014 | (Δ/σ)max = 0.007 |
S = 1.06 | Δρmax = 1.24 e Å−3 |
267 reflections | Δρmin = −1.79 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 7300 (200) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00121 (2) | |
B1 | 0.16930 (11) | 0.16930 (11) | 0.5 | 0.00345 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00121 (4) | 0.00121 (4) | 0.00121 (4) | 0 | 0 | 0 |
B1 | 0.00362 (15) | 0.00362 (15) | 0.0031 (2) | −0.0007 (2) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7715 (9) | Yb1—B1xvii | 2.7715 (8) |
Yb1—B1ii | 2.7715 (9) | Yb1—B1xviii | 2.7715 (9) |
Yb1—B1iii | 2.7715 (9) | Yb1—B1xix | 2.7715 (8) |
Yb1—B1iv | 2.7715 (9) | Yb1—B1xx | 2.7715 (9) |
Yb1—B1v | 2.7715 (9) | Yb1—B1xxi | 2.7715 (8) |
Yb1—B1vi | 2.7715 (9) | Yb1—B1xxii | 2.7715 (9) |
Yb1—B1vii | 2.7715 (9) | Yb1—B1xxiii | 2.7715 (8) |
Yb1—B1viii | 2.7715 (9) | Yb1—B1xxiv | 2.7715 (9) |
Yb1—B1ix | 2.7715 (8) | B1—B1xxv | 1.7028 (12) |
Yb1—B1x | 2.7715 (9) | B1—B1xxvi | 2.5259 (12) |
Yb1—B1xi | 2.7715 (8) | B1—B1xxvii | 2.5259 (12) |
Yb1—B1xii | 2.7715 (9) | B1—B1xxviii | 1.7861 (8) |
Yb1—B1xiii | 2.7715 (8) | B1—B1xv | 1.7861 (8) |
Yb1—B1xiv | 2.7715 (9) | B1—B1xxix | 1.7861 (8) |
Yb1—B1xv | 2.7715 (8) | B1—B1xxi | 1.7861 (8) |
Yb1—B1xvi | 2.7715 (9) | | |
| | | |
B1i—Yb1—B1ii | 144.22 (2) | B1ix—Yb1—B1x | 144.22 (2) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.78 (2) | B1ix—Yb1—B1xii | 35.78 (2) |
B1i—Yb1—B1v | 54.22 (2) | B1ix—Yb1—B1xiii | 54.22 (2) |
B1i—Yb1—B1vi | 90.00 (2) | B1ix—Yb1—B1xiv | 90.00 (2) |
B1i—Yb1—B1vii | 125.78 (2) | B1ix—Yb1—B1xv | 125.78 (2) |
B1i—Yb1—B1viii | 90.00 (2) | B1ix—Yb1—B1xvi | 90.00 (2) |
B1i—Yb1—B1ix | 113.931 (16) | B1ix—Yb1—B1xvii | 37.595 (16) |
B1i—Yb1—B1x | 37.595 (16) | B1ix—Yb1—B1xviii | 113.931 (16) |
B1i—Yb1—B1xi | 66.069 (16) | B1ix—Yb1—B1xix | 142.405 (16) |
B1i—Yb1—B1xii | 142.405 (16) | B1ix—Yb1—B1xx | 66.069 (16) |
B1i—Yb1—B1xiii | 66.069 (16) | B1ix—Yb1—B1xxi | 142.405 (16) |
B1i—Yb1—B1xiv | 142.405 (16) | B1ix—Yb1—B1xxii | 66.069 (16) |
B1i—Yb1—B1xv | 113.931 (16) | B1ix—Yb1—B1xxiii | 37.595 (16) |
B1i—Yb1—B1xvi | 37.595 (16) | B1ix—Yb1—B1xxiv | 113.931 (16) |
B1i—Yb1—B1xvii | 78.015 (10) | B1x—Yb1—B1xi | 35.78 (2) |
B1i—Yb1—B1xviii | 113.931 (16) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.985 (10) | B1x—Yb1—B1xiii | 90.00 (2) |
B1i—Yb1—B1xx | 66.069 (16) | B1x—Yb1—B1xiv | 125.78 (2) |
B1i—Yb1—B1xxi | 78.015 (10) | B1x—Yb1—B1xv | 90.00 (2) |
B1i—Yb1—B1xxii | 113.931 (16) | B1x—Yb1—B1xvi | 54.22 (2) |
B1i—Yb1—B1xxiii | 101.985 (10) | B1x—Yb1—B1xvii | 113.931 (16) |
B1i—Yb1—B1xxiv | 66.069 (16) | B1x—Yb1—B1xviii | 78.015 (10) |
B1ii—Yb1—B1iii | 35.78 (2) | B1x—Yb1—B1xix | 66.069 (16) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.985 (10) |
B1ii—Yb1—B1v | 90.00 (2) | B1x—Yb1—B1xxi | 66.069 (16) |
B1ii—Yb1—B1vi | 125.78 (2) | B1x—Yb1—B1xxii | 101.985 (10) |
B1ii—Yb1—B1vii | 90.00 (2) | B1x—Yb1—B1xxiii | 113.931 (16) |
B1ii—Yb1—B1viii | 54.22 (2) | B1x—Yb1—B1xxiv | 78.015 (10) |
B1ii—Yb1—B1ix | 78.015 (10) | B1xi—Yb1—B1xii | 144.22 (2) |
B1ii—Yb1—B1x | 113.931 (16) | B1xi—Yb1—B1xiii | 125.78 (2) |
B1ii—Yb1—B1xi | 101.985 (10) | B1xi—Yb1—B1xiv | 90.00 (2) |
B1ii—Yb1—B1xii | 66.069 (16) | B1xi—Yb1—B1xv | 54.22 (2) |
B1ii—Yb1—B1xiii | 101.985 (10) | B1xi—Yb1—B1xvi | 90.00 (2) |
B1ii—Yb1—B1xiv | 66.069 (16) | B1xi—Yb1—B1xvii | 142.405 (16) |
B1ii—Yb1—B1xv | 78.015 (10) | B1xi—Yb1—B1xviii | 66.069 (16) |
B1ii—Yb1—B1xvi | 113.931 (16) | B1xi—Yb1—B1xix | 37.595 (16) |
B1ii—Yb1—B1xvii | 113.931 (16) | B1xi—Yb1—B1xx | 113.931 (16) |
B1ii—Yb1—B1xviii | 37.595 (16) | B1xi—Yb1—B1xxi | 37.595 (16) |
B1ii—Yb1—B1xix | 66.069 (16) | B1xi—Yb1—B1xxii | 113.931 (16) |
B1ii—Yb1—B1xx | 142.405 (16) | B1xi—Yb1—B1xxiii | 142.405 (16) |
B1ii—Yb1—B1xxi | 113.931 (16) | B1xi—Yb1—B1xxiv | 66.069 (16) |
B1ii—Yb1—B1xxii | 37.595 (16) | B1xii—Yb1—B1xiii | 90.00 (2) |
B1ii—Yb1—B1xxiii | 66.069 (16) | B1xii—Yb1—B1xiv | 54.22 (2) |
B1ii—Yb1—B1xxiv | 142.405 (16) | B1xii—Yb1—B1xv | 90.00 (2) |
B1iii—Yb1—B1iv | 144.22 (2) | B1xii—Yb1—B1xvi | 125.78 (2) |
B1iii—Yb1—B1v | 125.78 (2) | B1xii—Yb1—B1xvii | 66.069 (16) |
B1iii—Yb1—B1vi | 90.00 (2) | B1xii—Yb1—B1xviii | 101.985 (10) |
B1iii—Yb1—B1vii | 54.22 (2) | B1xii—Yb1—B1xix | 113.931 (16) |
B1iii—Yb1—B1viii | 90.00 (2) | B1xii—Yb1—B1xx | 78.015 (10) |
B1iii—Yb1—B1ix | 66.069 (16) | B1xii—Yb1—B1xxi | 113.931 (16) |
B1iii—Yb1—B1x | 142.405 (16) | B1xii—Yb1—B1xxii | 78.015 (10) |
B1iii—Yb1—B1xi | 113.931 (16) | B1xii—Yb1—B1xxiii | 66.069 (16) |
B1iii—Yb1—B1xii | 37.595 (16) | B1xii—Yb1—B1xxiv | 101.985 (10) |
B1iii—Yb1—B1xiii | 113.931 (16) | B1xiii—Yb1—B1xiv | 144.22 (2) |
B1iii—Yb1—B1xiv | 37.595 (16) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.069 (16) | B1xiii—Yb1—B1xvi | 35.78 (2) |
B1iii—Yb1—B1xvi | 142.405 (16) | B1xiii—Yb1—B1xvii | 37.595 (16) |
B1iii—Yb1—B1xvii | 101.985 (10) | B1xiii—Yb1—B1xviii | 113.931 (16) |
B1iii—Yb1—B1xviii | 66.069 (16) | B1xiii—Yb1—B1xix | 142.405 (16) |
B1iii—Yb1—B1xix | 78.015 (10) | B1xiii—Yb1—B1xx | 66.069 (16) |
B1iii—Yb1—B1xx | 113.931 (16) | B1xiii—Yb1—B1xxi | 142.405 (16) |
B1iii—Yb1—B1xxi | 101.985 (10) | B1xiii—Yb1—B1xxii | 66.069 (16) |
B1iii—Yb1—B1xxii | 66.069 (16) | B1xiii—Yb1—B1xxiii | 37.595 (16) |
B1iii—Yb1—B1xxiii | 78.015 (10) | B1xiii—Yb1—B1xxiv | 113.931 (16) |
B1iii—Yb1—B1xxiv | 113.931 (16) | B1xiv—Yb1—B1xv | 35.78 (2) |
B1iv—Yb1—B1v | 90.00 (2) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.22 (2) | B1xiv—Yb1—B1xvii | 113.931 (16) |
B1iv—Yb1—B1vii | 90.00 (2) | B1xiv—Yb1—B1xviii | 78.015 (10) |
B1iv—Yb1—B1viii | 125.78 (2) | B1xiv—Yb1—B1xix | 66.069 (16) |
B1iv—Yb1—B1ix | 101.985 (10) | B1xiv—Yb1—B1xx | 101.985 (10) |
B1iv—Yb1—B1x | 66.069 (16) | B1xiv—Yb1—B1xxi | 66.069 (16) |
B1iv—Yb1—B1xi | 78.015 (10) | B1xiv—Yb1—B1xxii | 101.985 (10) |
B1iv—Yb1—B1xii | 113.931 (16) | B1xiv—Yb1—B1xxiii | 113.931 (16) |
B1iv—Yb1—B1xiii | 78.015 (10) | B1xiv—Yb1—B1xxiv | 78.015 (10) |
B1iv—Yb1—B1xiv | 113.931 (16) | B1xv—Yb1—B1xvi | 144.22 (2) |
B1iv—Yb1—B1xv | 101.985 (10) | B1xv—Yb1—B1xvii | 142.405 (16) |
B1iv—Yb1—B1xvi | 66.069 (16) | B1xv—Yb1—B1xviii | 66.069 (16) |
B1iv—Yb1—B1xvii | 66.069 (16) | B1xv—Yb1—B1xix | 37.595 (16) |
B1iv—Yb1—B1xviii | 142.405 (16) | B1xv—Yb1—B1xx | 113.931 (16) |
B1iv—Yb1—B1xix | 113.931 (16) | B1xv—Yb1—B1xxi | 37.595 (16) |
B1iv—Yb1—B1xx | 37.595 (16) | B1xv—Yb1—B1xxii | 113.931 (16) |
B1iv—Yb1—B1xxi | 66.069 (16) | B1xv—Yb1—B1xxiii | 142.405 (16) |
B1iv—Yb1—B1xxii | 142.405 (16) | B1xv—Yb1—B1xxiv | 66.069 (16) |
B1iv—Yb1—B1xxiii | 113.931 (16) | B1xvi—Yb1—B1xvii | 66.069 (16) |
B1iv—Yb1—B1xxiv | 37.595 (16) | B1xvi—Yb1—B1xviii | 101.985 (10) |
B1v—Yb1—B1vi | 144.22 (2) | B1xvi—Yb1—B1xix | 113.931 (16) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.015 (10) |
B1v—Yb1—B1viii | 35.78 (2) | B1xvi—Yb1—B1xxi | 113.931 (16) |
B1v—Yb1—B1ix | 113.931 (16) | B1xvi—Yb1—B1xxii | 78.015 (10) |
B1v—Yb1—B1x | 37.595 (16) | B1xvi—Yb1—B1xxiii | 66.069 (16) |
B1v—Yb1—B1xi | 66.069 (16) | B1xvi—Yb1—B1xxiv | 101.985 (10) |
B1v—Yb1—B1xii | 142.405 (16) | B1xvii—Yb1—B1xviii | 144.22 (2) |
B1v—Yb1—B1xiii | 66.069 (16) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.405 (16) | B1xvii—Yb1—B1xx | 35.78 (2) |
B1v—Yb1—B1xv | 113.931 (16) | B1xvii—Yb1—B1xxi | 125.78 (2) |
B1v—Yb1—B1xvi | 37.595 (16) | B1xvii—Yb1—B1xxii | 90.00 (2) |
B1v—Yb1—B1xvii | 101.985 (10) | B1xvii—Yb1—B1xxiii | 54.22 (2) |
B1v—Yb1—B1xviii | 66.069 (16) | B1xvii—Yb1—B1xxiv | 90.00 (2) |
B1v—Yb1—B1xix | 78.015 (10) | B1xviii—Yb1—B1xix | 35.78 (2) |
B1v—Yb1—B1xx | 113.931 (16) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.985 (10) | B1xviii—Yb1—B1xxi | 90.00 (2) |
B1v—Yb1—B1xxii | 66.069 (16) | B1xviii—Yb1—B1xxii | 54.22 (2) |
B1v—Yb1—B1xxiii | 78.015 (10) | B1xviii—Yb1—B1xxiii | 90.00 (2) |
B1v—Yb1—B1xxiv | 113.931 (16) | B1xviii—Yb1—B1xxiv | 125.78 (2) |
B1vi—Yb1—B1vii | 35.78 (2) | B1xix—Yb1—B1xx | 144.22 (2) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.22 (2) |
B1vi—Yb1—B1ix | 78.015 (10) | B1xix—Yb1—B1xxii | 90.00 (2) |
B1vi—Yb1—B1x | 113.931 (16) | B1xix—Yb1—B1xxiii | 125.78 (2) |
B1vi—Yb1—B1xi | 101.985 (10) | B1xix—Yb1—B1xxiv | 90.00 (2) |
B1vi—Yb1—B1xii | 66.069 (16) | B1xx—Yb1—B1xxi | 90.00 (2) |
B1vi—Yb1—B1xiii | 101.985 (10) | B1xx—Yb1—B1xxii | 125.78 (2) |
B1vi—Yb1—B1xiv | 66.069 (16) | B1xx—Yb1—B1xxiii | 90.00 (2) |
B1vi—Yb1—B1xv | 78.015 (10) | B1xx—Yb1—B1xxiv | 54.22 (2) |
B1vi—Yb1—B1xvi | 113.931 (16) | B1xxi—Yb1—B1xxii | 144.22 (2) |
B1vi—Yb1—B1xvii | 66.069 (16) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.405 (16) | B1xxi—Yb1—B1xxiv | 35.78 (2) |
B1vi—Yb1—B1xix | 113.931 (16) | B1xxii—Yb1—B1xxiii | 35.78 (2) |
B1vi—Yb1—B1xx | 37.595 (16) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.069 (16) | B1xxiii—Yb1—B1xxiv | 144.22 (2) |
B1vi—Yb1—B1xxii | 142.405 (16) | Yb1xxx—B1—Yb1xxxi | 144.22 (3) |
B1vi—Yb1—B1xxiii | 113.931 (16) | Yb1xxx—B1—B1xxv | 72.11 (4) |
B1vi—Yb1—B1xxiv | 37.595 (16) | Yb1xxx—B1—B1xxvi | 62.89 (3) |
B1vii—Yb1—B1viii | 144.22 (2) | Yb1xxx—B1—B1xxvii | 152.89 (4) |
B1vii—Yb1—B1ix | 66.069 (16) | Yb1xxx—B1—B1xxviii | 71.20 (4) |
B1vii—Yb1—B1x | 142.405 (16) | Yb1xxx—B1—B1xv | 71.20 (4) |
B1vii—Yb1—B1xi | 113.931 (16) | Yb1xxx—B1—B1xxix | 129.01 (3) |
B1vii—Yb1—B1xii | 37.595 (16) | Yb1xxx—B1—B1xxi | 129.01 (3) |
B1vii—Yb1—B1xiii | 113.931 (16) | Yb1xxxi—B1—B1xxv | 72.11 (4) |
B1vii—Yb1—B1xiv | 37.595 (16) | Yb1xxxi—B1—B1xxvi | 152.89 (4) |
B1vii—Yb1—B1xv | 66.069 (16) | Yb1xxxi—B1—B1xxvii | 62.89 (3) |
B1vii—Yb1—B1xvi | 142.405 (16) | Yb1xxxi—B1—B1xxviii | 129.01 (3) |
B1vii—Yb1—B1xvii | 78.015 (10) | Yb1xxxi—B1—B1xv | 129.01 (3) |
B1vii—Yb1—B1xviii | 113.931 (16) | Yb1xxxi—B1—B1xxix | 71.20 (4) |
B1vii—Yb1—B1xix | 101.985 (10) | Yb1xxxi—B1—B1xxi | 71.20 (4) |
B1vii—Yb1—B1xx | 66.069 (16) | B1xxv—B1—B1xxvi | 135.00 (6) |
B1vii—Yb1—B1xxi | 78.015 (10) | B1xxv—B1—B1xxvii | 135.00 (6) |
B1vii—Yb1—B1xxii | 113.931 (16) | B1xxv—B1—B1xxviii | 120.00 (4) |
B1vii—Yb1—B1xxiii | 101.985 (10) | B1xxv—B1—B1xv | 120.00 (4) |
B1vii—Yb1—B1xxiv | 66.069 (16) | B1xxv—B1—B1xxix | 120.00 (4) |
B1viii—Yb1—B1ix | 101.985 (10) | B1xxv—B1—B1xxi | 120.00 (4) |
B1viii—Yb1—B1x | 66.069 (16) | B1xxvi—B1—B1xxvii | 90.00 (4) |
B1viii—Yb1—B1xi | 78.015 (10) | B1xxvi—B1—B1xxviii | 45.00 (3) |
B1viii—Yb1—B1xii | 113.931 (16) | B1xxvi—B1—B1xv | 45.00 (3) |
B1viii—Yb1—B1xiii | 78.015 (10) | B1xxvi—B1—B1xxix | 90.00 (4) |
B1viii—Yb1—B1xiv | 113.931 (16) | B1xxvi—B1—B1xxi | 90.00 (4) |
B1viii—Yb1—B1xv | 101.985 (10) | B1xxvii—B1—B1xxviii | 90.00 (4) |
B1viii—Yb1—B1xvi | 66.069 (16) | B1xxvii—B1—B1xv | 90.00 (4) |
B1viii—Yb1—B1xvii | 113.931 (16) | B1xxvii—B1—B1xxix | 45.00 (3) |
B1viii—Yb1—B1xviii | 37.595 (16) | B1xxvii—B1—B1xxi | 45.00 (3) |
B1viii—Yb1—B1xix | 66.069 (16) | B1xxviii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xx | 142.405 (16) | B1xxviii—B1—B1xxix | 60.00 (4) |
B1viii—Yb1—B1xxi | 113.931 (16) | B1xxviii—B1—B1xxi | 120.00 (6) |
B1viii—Yb1—B1xxii | 37.595 (16) | B1xv—B1—B1xxix | 120.00 (6) |
B1viii—Yb1—B1xxiii | 66.069 (16) | B1xv—B1—B1xxi | 60.00 (4) |
B1viii—Yb1—B1xxiv | 142.405 (16) | B1xxix—B1—B1xxi | 90.00 (5) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
Crystal data top
B12Yb | Dx = 4.844 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7448 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.4602 (2) Å | µ = 22.35 mm−1 |
V = 415.19 (2) Å3 | T = 110 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.29 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.042 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.2°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −20→19 |
Tmin = 0.019, Tmax = 0.221 | l = −20→20 |
10726 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000256F2) |
wR(F2) = 0.016 | (Δ/σ)max = 0.025 |
S = 1.00 | Δρmax = 1.47 e Å−3 |
267 reflections | Δρmin = −1.21 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 7700 (300) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00134 (2) | |
B1 | 0.16931 (13) | 0.16931 (13) | 0.5 | 0.00350 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00134 (4) | 0.00134 (4) | 0.00134 (4) | 0 | 0 | 0 |
B1 | 0.00372 (18) | 0.00372 (18) | 0.0031 (3) | −0.0008 (2) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7716 (10) | Yb1—B1xvii | 2.7716 (10) |
Yb1—B1ii | 2.7716 (10) | Yb1—B1xviii | 2.7716 (10) |
Yb1—B1iii | 2.7716 (10) | Yb1—B1xix | 2.7716 (10) |
Yb1—B1iv | 2.7716 (10) | Yb1—B1xx | 2.7716 (10) |
Yb1—B1v | 2.7716 (10) | Yb1—B1xxi | 2.7716 (10) |
Yb1—B1vi | 2.7716 (10) | Yb1—B1xxii | 2.7716 (10) |
Yb1—B1vii | 2.7716 (10) | Yb1—B1xxiii | 2.7716 (10) |
Yb1—B1viii | 2.7716 (10) | Yb1—B1xxiv | 2.7716 (10) |
Yb1—B1ix | 2.7716 (10) | B1—B1xxv | 1.7026 (14) |
Yb1—B1x | 2.7716 (10) | B1—B1xxvi | 2.5262 (14) |
Yb1—B1xi | 2.7716 (10) | B1—B1xxvii | 2.5262 (14) |
Yb1—B1xii | 2.7716 (10) | B1—B1xxviii | 1.7863 (10) |
Yb1—B1xiii | 2.7716 (10) | B1—B1xv | 1.7863 (10) |
Yb1—B1xiv | 2.7716 (10) | B1—B1xxix | 1.7863 (10) |
Yb1—B1xv | 2.7716 (10) | B1—B1xxi | 1.7863 (10) |
Yb1—B1xvi | 2.7716 (10) | | |
| | | |
B1i—Yb1—B1ii | 144.22 (3) | B1ix—Yb1—B1x | 144.22 (3) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.78 (3) | B1ix—Yb1—B1xii | 35.78 (3) |
B1i—Yb1—B1v | 54.22 (3) | B1ix—Yb1—B1xiii | 54.22 (3) |
B1i—Yb1—B1vi | 90.00 (3) | B1ix—Yb1—B1xiv | 90.00 (3) |
B1i—Yb1—B1vii | 125.78 (3) | B1ix—Yb1—B1xv | 125.78 (3) |
B1i—Yb1—B1viii | 90.00 (3) | B1ix—Yb1—B1xvi | 90.00 (3) |
B1i—Yb1—B1ix | 113.932 (18) | B1ix—Yb1—B1xvii | 37.598 (19) |
B1i—Yb1—B1x | 37.598 (19) | B1ix—Yb1—B1xviii | 113.932 (18) |
B1i—Yb1—B1xi | 66.068 (18) | B1ix—Yb1—B1xix | 142.402 (19) |
B1i—Yb1—B1xii | 142.402 (19) | B1ix—Yb1—B1xx | 66.068 (18) |
B1i—Yb1—B1xiii | 66.068 (18) | B1ix—Yb1—B1xxi | 142.402 (19) |
B1i—Yb1—B1xiv | 142.402 (19) | B1ix—Yb1—B1xxii | 66.068 (18) |
B1i—Yb1—B1xv | 113.932 (18) | B1ix—Yb1—B1xxiii | 37.598 (19) |
B1i—Yb1—B1xvi | 37.598 (19) | B1ix—Yb1—B1xxiv | 113.932 (18) |
B1i—Yb1—B1xvii | 78.013 (12) | B1x—Yb1—B1xi | 35.78 (3) |
B1i—Yb1—B1xviii | 113.932 (18) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.987 (12) | B1x—Yb1—B1xiii | 90.00 (3) |
B1i—Yb1—B1xx | 66.068 (18) | B1x—Yb1—B1xiv | 125.78 (3) |
B1i—Yb1—B1xxi | 78.013 (12) | B1x—Yb1—B1xv | 90.00 (3) |
B1i—Yb1—B1xxii | 113.932 (18) | B1x—Yb1—B1xvi | 54.22 (3) |
B1i—Yb1—B1xxiii | 101.987 (12) | B1x—Yb1—B1xvii | 113.932 (18) |
B1i—Yb1—B1xxiv | 66.068 (18) | B1x—Yb1—B1xviii | 78.013 (12) |
B1ii—Yb1—B1iii | 35.78 (3) | B1x—Yb1—B1xix | 66.068 (18) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.987 (12) |
B1ii—Yb1—B1v | 90.00 (3) | B1x—Yb1—B1xxi | 66.068 (18) |
B1ii—Yb1—B1vi | 125.78 (3) | B1x—Yb1—B1xxii | 101.987 (12) |
B1ii—Yb1—B1vii | 90.00 (3) | B1x—Yb1—B1xxiii | 113.932 (18) |
B1ii—Yb1—B1viii | 54.22 (3) | B1x—Yb1—B1xxiv | 78.013 (12) |
B1ii—Yb1—B1ix | 78.013 (12) | B1xi—Yb1—B1xii | 144.22 (3) |
B1ii—Yb1—B1x | 113.932 (18) | B1xi—Yb1—B1xiii | 125.78 (3) |
B1ii—Yb1—B1xi | 101.987 (12) | B1xi—Yb1—B1xiv | 90.00 (3) |
B1ii—Yb1—B1xii | 66.068 (18) | B1xi—Yb1—B1xv | 54.22 (3) |
B1ii—Yb1—B1xiii | 101.987 (12) | B1xi—Yb1—B1xvi | 90.00 (3) |
B1ii—Yb1—B1xiv | 66.068 (18) | B1xi—Yb1—B1xvii | 142.402 (19) |
B1ii—Yb1—B1xv | 78.013 (12) | B1xi—Yb1—B1xviii | 66.068 (18) |
B1ii—Yb1—B1xvi | 113.932 (18) | B1xi—Yb1—B1xix | 37.598 (19) |
B1ii—Yb1—B1xvii | 113.932 (18) | B1xi—Yb1—B1xx | 113.932 (18) |
B1ii—Yb1—B1xviii | 37.598 (19) | B1xi—Yb1—B1xxi | 37.598 (19) |
B1ii—Yb1—B1xix | 66.068 (18) | B1xi—Yb1—B1xxii | 113.932 (18) |
B1ii—Yb1—B1xx | 142.402 (19) | B1xi—Yb1—B1xxiii | 142.402 (19) |
B1ii—Yb1—B1xxi | 113.932 (18) | B1xi—Yb1—B1xxiv | 66.068 (18) |
B1ii—Yb1—B1xxii | 37.598 (19) | B1xii—Yb1—B1xiii | 90.00 (3) |
B1ii—Yb1—B1xxiii | 66.068 (18) | B1xii—Yb1—B1xiv | 54.22 (3) |
B1ii—Yb1—B1xxiv | 142.402 (19) | B1xii—Yb1—B1xv | 90.00 (3) |
B1iii—Yb1—B1iv | 144.22 (3) | B1xii—Yb1—B1xvi | 125.78 (3) |
B1iii—Yb1—B1v | 125.78 (3) | B1xii—Yb1—B1xvii | 66.068 (18) |
B1iii—Yb1—B1vi | 90.00 (3) | B1xii—Yb1—B1xviii | 101.987 (12) |
B1iii—Yb1—B1vii | 54.22 (3) | B1xii—Yb1—B1xix | 113.932 (18) |
B1iii—Yb1—B1viii | 90.00 (3) | B1xii—Yb1—B1xx | 78.013 (12) |
B1iii—Yb1—B1ix | 66.068 (18) | B1xii—Yb1—B1xxi | 113.932 (18) |
B1iii—Yb1—B1x | 142.402 (19) | B1xii—Yb1—B1xxii | 78.013 (12) |
B1iii—Yb1—B1xi | 113.932 (18) | B1xii—Yb1—B1xxiii | 66.068 (18) |
B1iii—Yb1—B1xii | 37.598 (19) | B1xii—Yb1—B1xxiv | 101.987 (12) |
B1iii—Yb1—B1xiii | 113.932 (18) | B1xiii—Yb1—B1xiv | 144.22 (3) |
B1iii—Yb1—B1xiv | 37.598 (19) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.068 (18) | B1xiii—Yb1—B1xvi | 35.78 (3) |
B1iii—Yb1—B1xvi | 142.402 (19) | B1xiii—Yb1—B1xvii | 37.598 (19) |
B1iii—Yb1—B1xvii | 101.987 (12) | B1xiii—Yb1—B1xviii | 113.932 (18) |
B1iii—Yb1—B1xviii | 66.068 (18) | B1xiii—Yb1—B1xix | 142.402 (19) |
B1iii—Yb1—B1xix | 78.013 (12) | B1xiii—Yb1—B1xx | 66.068 (18) |
B1iii—Yb1—B1xx | 113.932 (18) | B1xiii—Yb1—B1xxi | 142.402 (19) |
B1iii—Yb1—B1xxi | 101.987 (12) | B1xiii—Yb1—B1xxii | 66.068 (18) |
B1iii—Yb1—B1xxii | 66.068 (18) | B1xiii—Yb1—B1xxiii | 37.598 (19) |
B1iii—Yb1—B1xxiii | 78.013 (12) | B1xiii—Yb1—B1xxiv | 113.932 (18) |
B1iii—Yb1—B1xxiv | 113.932 (18) | B1xiv—Yb1—B1xv | 35.78 (3) |
B1iv—Yb1—B1v | 90.00 (3) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.22 (3) | B1xiv—Yb1—B1xvii | 113.932 (18) |
B1iv—Yb1—B1vii | 90.00 (3) | B1xiv—Yb1—B1xviii | 78.013 (12) |
B1iv—Yb1—B1viii | 125.78 (3) | B1xiv—Yb1—B1xix | 66.068 (18) |
B1iv—Yb1—B1ix | 101.987 (12) | B1xiv—Yb1—B1xx | 101.987 (12) |
B1iv—Yb1—B1x | 66.068 (18) | B1xiv—Yb1—B1xxi | 66.068 (18) |
B1iv—Yb1—B1xi | 78.013 (12) | B1xiv—Yb1—B1xxii | 101.987 (12) |
B1iv—Yb1—B1xii | 113.932 (18) | B1xiv—Yb1—B1xxiii | 113.932 (18) |
B1iv—Yb1—B1xiii | 78.013 (12) | B1xiv—Yb1—B1xxiv | 78.013 (12) |
B1iv—Yb1—B1xiv | 113.932 (18) | B1xv—Yb1—B1xvi | 144.22 (3) |
B1iv—Yb1—B1xv | 101.987 (12) | B1xv—Yb1—B1xvii | 142.402 (19) |
B1iv—Yb1—B1xvi | 66.068 (18) | B1xv—Yb1—B1xviii | 66.068 (18) |
B1iv—Yb1—B1xvii | 66.068 (18) | B1xv—Yb1—B1xix | 37.598 (19) |
B1iv—Yb1—B1xviii | 142.402 (19) | B1xv—Yb1—B1xx | 113.932 (18) |
B1iv—Yb1—B1xix | 113.932 (18) | B1xv—Yb1—B1xxi | 37.598 (19) |
B1iv—Yb1—B1xx | 37.598 (19) | B1xv—Yb1—B1xxii | 113.932 (18) |
B1iv—Yb1—B1xxi | 66.068 (18) | B1xv—Yb1—B1xxiii | 142.402 (19) |
B1iv—Yb1—B1xxii | 142.402 (19) | B1xv—Yb1—B1xxiv | 66.068 (18) |
B1iv—Yb1—B1xxiii | 113.932 (18) | B1xvi—Yb1—B1xvii | 66.068 (18) |
B1iv—Yb1—B1xxiv | 37.598 (19) | B1xvi—Yb1—B1xviii | 101.987 (12) |
B1v—Yb1—B1vi | 144.22 (3) | B1xvi—Yb1—B1xix | 113.932 (18) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.013 (12) |
B1v—Yb1—B1viii | 35.78 (3) | B1xvi—Yb1—B1xxi | 113.932 (18) |
B1v—Yb1—B1ix | 113.932 (18) | B1xvi—Yb1—B1xxii | 78.013 (12) |
B1v—Yb1—B1x | 37.598 (19) | B1xvi—Yb1—B1xxiii | 66.068 (18) |
B1v—Yb1—B1xi | 66.068 (18) | B1xvi—Yb1—B1xxiv | 101.987 (12) |
B1v—Yb1—B1xii | 142.402 (19) | B1xvii—Yb1—B1xviii | 144.22 (3) |
B1v—Yb1—B1xiii | 66.068 (18) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.402 (19) | B1xvii—Yb1—B1xx | 35.78 (3) |
B1v—Yb1—B1xv | 113.932 (18) | B1xvii—Yb1—B1xxi | 125.78 (3) |
B1v—Yb1—B1xvi | 37.598 (19) | B1xvii—Yb1—B1xxii | 90.00 (3) |
B1v—Yb1—B1xvii | 101.987 (12) | B1xvii—Yb1—B1xxiii | 54.22 (3) |
B1v—Yb1—B1xviii | 66.068 (18) | B1xvii—Yb1—B1xxiv | 90.00 (3) |
B1v—Yb1—B1xix | 78.013 (12) | B1xviii—Yb1—B1xix | 35.78 (3) |
B1v—Yb1—B1xx | 113.932 (18) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.987 (12) | B1xviii—Yb1—B1xxi | 90.00 (3) |
B1v—Yb1—B1xxii | 66.068 (18) | B1xviii—Yb1—B1xxii | 54.22 (3) |
B1v—Yb1—B1xxiii | 78.013 (12) | B1xviii—Yb1—B1xxiii | 90.00 (3) |
B1v—Yb1—B1xxiv | 113.932 (18) | B1xviii—Yb1—B1xxiv | 125.78 (3) |
B1vi—Yb1—B1vii | 35.78 (3) | B1xix—Yb1—B1xx | 144.22 (3) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.22 (3) |
B1vi—Yb1—B1ix | 78.013 (12) | B1xix—Yb1—B1xxii | 90.00 (3) |
B1vi—Yb1—B1x | 113.932 (18) | B1xix—Yb1—B1xxiii | 125.78 (3) |
B1vi—Yb1—B1xi | 101.987 (12) | B1xix—Yb1—B1xxiv | 90.00 (3) |
B1vi—Yb1—B1xii | 66.068 (18) | B1xx—Yb1—B1xxi | 90.00 (3) |
B1vi—Yb1—B1xiii | 101.987 (12) | B1xx—Yb1—B1xxii | 125.78 (3) |
B1vi—Yb1—B1xiv | 66.068 (18) | B1xx—Yb1—B1xxiii | 90.00 (3) |
B1vi—Yb1—B1xv | 78.013 (12) | B1xx—Yb1—B1xxiv | 54.22 (3) |
B1vi—Yb1—B1xvi | 113.932 (18) | B1xxi—Yb1—B1xxii | 144.22 (3) |
B1vi—Yb1—B1xvii | 66.068 (18) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.402 (19) | B1xxi—Yb1—B1xxiv | 35.78 (3) |
B1vi—Yb1—B1xix | 113.932 (18) | B1xxii—Yb1—B1xxiii | 35.78 (3) |
B1vi—Yb1—B1xx | 37.598 (19) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.068 (18) | B1xxiii—Yb1—B1xxiv | 144.22 (3) |
B1vi—Yb1—B1xxii | 142.402 (19) | Yb1xxx—B1—Yb1xxxi | 144.22 (4) |
B1vi—Yb1—B1xxiii | 113.932 (18) | Yb1xxx—B1—B1xxv | 72.11 (5) |
B1vi—Yb1—B1xxiv | 37.598 (19) | Yb1xxx—B1—B1xxvi | 62.89 (3) |
B1vii—Yb1—B1viii | 144.22 (3) | Yb1xxx—B1—B1xxvii | 152.89 (5) |
B1vii—Yb1—B1ix | 66.068 (18) | Yb1xxx—B1—B1xxviii | 71.20 (4) |
B1vii—Yb1—B1x | 142.402 (19) | Yb1xxx—B1—B1xv | 71.20 (4) |
B1vii—Yb1—B1xi | 113.932 (18) | Yb1xxx—B1—B1xxix | 129.01 (4) |
B1vii—Yb1—B1xii | 37.598 (19) | Yb1xxx—B1—B1xxi | 129.01 (4) |
B1vii—Yb1—B1xiii | 113.932 (18) | Yb1xxxi—B1—B1xxv | 72.11 (5) |
B1vii—Yb1—B1xiv | 37.598 (19) | Yb1xxxi—B1—B1xxvi | 152.89 (5) |
B1vii—Yb1—B1xv | 66.068 (18) | Yb1xxxi—B1—B1xxvii | 62.89 (3) |
B1vii—Yb1—B1xvi | 142.402 (19) | Yb1xxxi—B1—B1xxviii | 129.01 (4) |
B1vii—Yb1—B1xvii | 78.013 (12) | Yb1xxxi—B1—B1xv | 129.01 (4) |
B1vii—Yb1—B1xviii | 113.932 (18) | Yb1xxxi—B1—B1xxix | 71.20 (4) |
B1vii—Yb1—B1xix | 101.987 (12) | Yb1xxxi—B1—B1xxi | 71.20 (4) |
B1vii—Yb1—B1xx | 66.068 (18) | B1xxv—B1—B1xxvi | 135.00 (6) |
B1vii—Yb1—B1xxi | 78.013 (12) | B1xxv—B1—B1xxvii | 135.00 (6) |
B1vii—Yb1—B1xxii | 113.932 (18) | B1xxv—B1—B1xxviii | 120.00 (5) |
B1vii—Yb1—B1xxiii | 101.987 (12) | B1xxv—B1—B1xv | 120.00 (5) |
B1vii—Yb1—B1xxiv | 66.068 (18) | B1xxv—B1—B1xxix | 120.00 (5) |
B1viii—Yb1—B1ix | 101.987 (12) | B1xxv—B1—B1xxi | 120.00 (5) |
B1viii—Yb1—B1x | 66.068 (18) | B1xxvi—B1—B1xxvii | 90.00 (4) |
B1viii—Yb1—B1xi | 78.013 (12) | B1xxvi—B1—B1xxviii | 45.00 (3) |
B1viii—Yb1—B1xii | 113.932 (18) | B1xxvi—B1—B1xv | 45.00 (3) |
B1viii—Yb1—B1xiii | 78.013 (12) | B1xxvi—B1—B1xxix | 90.00 (5) |
B1viii—Yb1—B1xiv | 113.932 (18) | B1xxvi—B1—B1xxi | 90.00 (5) |
B1viii—Yb1—B1xv | 101.987 (12) | B1xxvii—B1—B1xxviii | 90.00 (5) |
B1viii—Yb1—B1xvi | 66.068 (18) | B1xxvii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xvii | 113.932 (18) | B1xxvii—B1—B1xxix | 45.00 (3) |
B1viii—Yb1—B1xviii | 37.598 (19) | B1xxvii—B1—B1xxi | 45.00 (3) |
B1viii—Yb1—B1xix | 66.068 (18) | B1xxviii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xx | 142.402 (19) | B1xxviii—B1—B1xxix | 60.00 (4) |
B1viii—Yb1—B1xxi | 113.932 (18) | B1xxviii—B1—B1xxi | 120.00 (7) |
B1viii—Yb1—B1xxii | 37.598 (19) | B1xv—B1—B1xxix | 120.00 (7) |
B1viii—Yb1—B1xxiii | 66.068 (18) | B1xv—B1—B1xxi | 60.00 (4) |
B1viii—Yb1—B1xxiv | 142.402 (19) | B1xxix—B1—B1xxi | 90.00 (5) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
Crystal data top
B12Yb | Dx = 4.843 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7564 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.4603 (2) Å | µ = 22.35 mm−1 |
V = 415.21 (2) Å3 | T = 120 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.29 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.039 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.2°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→19 |
Tmin = 0.019, Tmax = 0.221 | l = −20→20 |
10656 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.008 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.00011025F2) |
wR(F2) = 0.011 | (Δ/σ)max = 0.034 |
S = 1.02 | Δρmax = 0.72 e Å−3 |
267 reflections | Δρmin = −1.13 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 7420 (170) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
B1 | 0.16928 (9) | 0.16928 (9) | 0.5 | 0.00367 (8) | |
Yb1 | 0 | 0 | 0 | 0.001511 (16) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
B1 | 0.00387 (12) | 0.00387 (12) | 0.00327 (19) | −0.00094 (16) | 0 | 0 |
Yb1 | 0.00151 (3) | 0.00151 (3) | 0.00151 (3) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
B1—B1i | 1.7033 (9) | B1—B1vi | 1.7859 (6) |
B1—B1ii | 2.5257 (9) | B1—B1vii | 1.7859 (6) |
B1—B1iii | 2.5257 (9) | B1—Yb1viii | 2.7717 (7) |
B1—B1iv | 1.7859 (6) | B1—Yb1ix | 2.7717 (7) |
B1—B1v | 1.7859 (6) | | |
| | | |
B1i—B1—B1ii | 135.00 (4) | B1xv—Yb1—B1xxix | 142.411 (13) |
B1i—B1—B1iii | 135.00 (4) | B1xv—Yb1—B1xxx | 113.928 (12) |
B1i—B1—B1iv | 120.00 (3) | B1xv—Yb1—B1xxxi | 37.589 (13) |
B1i—B1—B1v | 120.00 (3) | B1xvi—Yb1—B1xvii | 144.210 (19) |
B1i—B1—B1vi | 120.00 (3) | B1xvi—Yb1—B1xviii | 66.072 (12) |
B1i—B1—B1vii | 120.00 (3) | B1xvi—Yb1—B1xix | 142.411 (13) |
B1i—B1—Yb1viii | 72.11 (3) | B1xvi—Yb1—B1xx | 113.928 (12) |
B1i—B1—Yb1ix | 72.11 (3) | B1xvi—Yb1—B1xxi | 37.589 (13) |
B1ii—B1—B1iii | 90.00 (3) | B1xvi—Yb1—B1xxii | 113.928 (12) |
B1ii—B1—B1iv | 45.00 (2) | B1xvi—Yb1—B1xxiii | 37.589 (13) |
B1ii—B1—B1v | 45.00 (2) | B1xvi—Yb1—B1v | 66.072 (12) |
B1ii—B1—B1vi | 90.00 (3) | B1xvi—Yb1—B1xxiv | 142.411 (13) |
B1ii—B1—B1vii | 90.00 (3) | B1xvi—Yb1—B1xxv | 78.019 (8) |
B1ii—B1—Yb1viii | 62.89 (2) | B1xvi—Yb1—B1xxvi | 113.928 (12) |
B1ii—B1—Yb1ix | 152.89 (3) | B1xvi—Yb1—B1xxvii | 101.981 (8) |
B1iii—B1—B1iv | 90.00 (3) | B1xvi—Yb1—B1xxviii | 66.072 (12) |
B1iii—B1—B1v | 90.00 (3) | B1xvi—Yb1—B1vii | 78.019 (8) |
B1iii—B1—B1vi | 45.00 (2) | B1xvi—Yb1—B1xxix | 113.928 (12) |
B1iii—B1—B1vii | 45.00 (2) | B1xvi—Yb1—B1xxx | 101.981 (8) |
B1iii—B1—Yb1viii | 152.89 (3) | B1xvi—Yb1—B1xxxi | 66.072 (12) |
B1iii—B1—Yb1ix | 62.89 (2) | B1xvii—Yb1—B1xviii | 101.981 (8) |
B1iv—B1—B1v | 90.00 (4) | B1xvii—Yb1—B1xix | 66.072 (12) |
B1iv—B1—B1vi | 60.00 (3) | B1xvii—Yb1—B1xx | 78.019 (8) |
B1iv—B1—B1vii | 120.00 (4) | B1xvii—Yb1—B1xxi | 113.928 (12) |
B1iv—B1—Yb1viii | 71.21 (3) | B1xvii—Yb1—B1xxii | 78.019 (8) |
B1iv—B1—Yb1ix | 129.01 (3) | B1xvii—Yb1—B1xxiii | 113.928 (12) |
B1v—B1—B1vi | 120.00 (4) | B1xvii—Yb1—B1v | 101.981 (8) |
B1v—B1—B1vii | 60.00 (3) | B1xvii—Yb1—B1xxiv | 66.072 (12) |
B1v—B1—Yb1viii | 71.21 (3) | B1xvii—Yb1—B1xxv | 113.928 (12) |
B1v—B1—Yb1ix | 129.01 (3) | B1xvii—Yb1—B1xxvi | 37.589 (13) |
B1vi—B1—B1vii | 90.00 (4) | B1xvii—Yb1—B1xxvii | 66.072 (12) |
B1vi—B1—Yb1viii | 129.01 (3) | B1xvii—Yb1—B1xxviii | 142.411 (13) |
B1vi—B1—Yb1ix | 71.21 (3) | B1xvii—Yb1—B1vii | 113.928 (12) |
B1vii—B1—Yb1viii | 129.01 (3) | B1xvii—Yb1—B1xxix | 37.589 (13) |
B1vii—B1—Yb1ix | 71.21 (3) | B1xvii—Yb1—B1xxx | 66.072 (12) |
Yb1viii—B1—Yb1ix | 144.21 (3) | B1xvii—Yb1—B1xxxi | 142.411 (13) |
B1x—Yb1—B1xi | 144.210 (19) | B1xviii—Yb1—B1xix | 144.210 (19) |
B1x—Yb1—B1xii | 180.0 (5) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1x—Yb1—B1xiii | 35.790 (19) | B1xviii—Yb1—B1xxi | 35.790 (19) |
B1x—Yb1—B1xiv | 54.210 (19) | B1xviii—Yb1—B1xxii | 54.210 (19) |
B1x—Yb1—B1xv | 90.000 (19) | B1xviii—Yb1—B1xxiii | 90.000 (19) |
B1x—Yb1—B1xvi | 125.790 (19) | B1xviii—Yb1—B1v | 125.790 (19) |
B1x—Yb1—B1xvii | 90.000 (19) | B1xviii—Yb1—B1xxiv | 90.000 (19) |
B1x—Yb1—B1xviii | 113.928 (12) | B1xviii—Yb1—B1xxv | 37.589 (13) |
B1x—Yb1—B1xix | 37.589 (13) | B1xviii—Yb1—B1xxvi | 113.928 (12) |
B1x—Yb1—B1xx | 66.072 (12) | B1xviii—Yb1—B1xxvii | 142.411 (13) |
B1x—Yb1—B1xxi | 142.411 (13) | B1xviii—Yb1—B1xxviii | 66.072 (12) |
B1x—Yb1—B1xxii | 66.072 (12) | B1xviii—Yb1—B1vii | 142.411 (13) |
B1x—Yb1—B1xxiii | 142.411 (13) | B1xviii—Yb1—B1xxix | 66.072 (12) |
B1x—Yb1—B1v | 113.928 (12) | B1xviii—Yb1—B1xxx | 37.589 (13) |
B1x—Yb1—B1xxiv | 37.589 (13) | B1xviii—Yb1—B1xxxi | 113.928 (12) |
B1x—Yb1—B1xxv | 78.019 (8) | B1xix—Yb1—B1xx | 35.790 (19) |
B1x—Yb1—B1xxvi | 113.928 (12) | B1xix—Yb1—B1xxi | 180.0 (5) |
B1x—Yb1—B1xxvii | 101.981 (8) | B1xix—Yb1—B1xxii | 90.000 (19) |
B1x—Yb1—B1xxviii | 66.072 (12) | B1xix—Yb1—B1xxiii | 125.790 (19) |
B1x—Yb1—B1vii | 78.019 (8) | B1xix—Yb1—B1v | 90.000 (19) |
B1x—Yb1—B1xxix | 113.928 (12) | B1xix—Yb1—B1xxiv | 54.210 (19) |
B1x—Yb1—B1xxx | 101.981 (8) | B1xix—Yb1—B1xxv | 113.928 (12) |
B1x—Yb1—B1xxxi | 66.072 (12) | B1xix—Yb1—B1xxvi | 78.019 (8) |
B1xi—Yb1—B1xii | 35.790 (19) | B1xix—Yb1—B1xxvii | 66.072 (12) |
B1xi—Yb1—B1xiii | 180.0 (5) | B1xix—Yb1—B1xxviii | 101.981 (8) |
B1xi—Yb1—B1xiv | 90.000 (19) | B1xix—Yb1—B1vii | 66.072 (12) |
B1xi—Yb1—B1xv | 125.790 (19) | B1xix—Yb1—B1xxix | 101.981 (8) |
B1xi—Yb1—B1xvi | 90.000 (19) | B1xix—Yb1—B1xxx | 113.928 (12) |
B1xi—Yb1—B1xvii | 54.210 (19) | B1xix—Yb1—B1xxxi | 78.019 (8) |
B1xi—Yb1—B1xviii | 78.019 (8) | B1xx—Yb1—B1xxi | 144.210 (19) |
B1xi—Yb1—B1xix | 113.928 (12) | B1xx—Yb1—B1xxii | 125.790 (19) |
B1xi—Yb1—B1xx | 101.981 (8) | B1xx—Yb1—B1xxiii | 90.000 (19) |
B1xi—Yb1—B1xxi | 66.072 (12) | B1xx—Yb1—B1v | 54.210 (19) |
B1xi—Yb1—B1xxii | 101.981 (8) | B1xx—Yb1—B1xxiv | 90.000 (19) |
B1xi—Yb1—B1xxiii | 66.072 (12) | B1xx—Yb1—B1xxv | 142.411 (13) |
B1xi—Yb1—B1v | 78.019 (8) | B1xx—Yb1—B1xxvi | 66.072 (12) |
B1xi—Yb1—B1xxiv | 113.928 (12) | B1xx—Yb1—B1xxvii | 37.589 (13) |
B1xi—Yb1—B1xxv | 113.928 (12) | B1xx—Yb1—B1xxviii | 113.928 (12) |
B1xi—Yb1—B1xxvi | 37.589 (13) | B1xx—Yb1—B1vii | 37.589 (13) |
B1xi—Yb1—B1xxvii | 66.072 (12) | B1xx—Yb1—B1xxix | 113.928 (12) |
B1xi—Yb1—B1xxviii | 142.411 (13) | B1xx—Yb1—B1xxx | 142.411 (13) |
B1xi—Yb1—B1vii | 113.928 (12) | B1xx—Yb1—B1xxxi | 66.072 (12) |
B1xi—Yb1—B1xxix | 37.589 (13) | B1xxi—Yb1—B1xxii | 90.000 (19) |
B1xi—Yb1—B1xxx | 66.072 (12) | B1xxi—Yb1—B1xxiii | 54.210 (19) |
B1xi—Yb1—B1xxxi | 142.411 (13) | B1xxi—Yb1—B1v | 90.000 (19) |
B1xii—Yb1—B1xiii | 144.210 (19) | B1xxi—Yb1—B1xxiv | 125.790 (19) |
B1xii—Yb1—B1xiv | 125.790 (19) | B1xxi—Yb1—B1xxv | 66.072 (12) |
B1xii—Yb1—B1xv | 90.000 (19) | B1xxi—Yb1—B1xxvi | 101.981 (8) |
B1xii—Yb1—B1xvi | 54.210 (19) | B1xxi—Yb1—B1xxvii | 113.928 (12) |
B1xii—Yb1—B1xvii | 90.000 (19) | B1xxi—Yb1—B1xxviii | 78.019 (8) |
B1xii—Yb1—B1xviii | 66.072 (12) | B1xxi—Yb1—B1vii | 113.928 (12) |
B1xii—Yb1—B1xix | 142.411 (13) | B1xxi—Yb1—B1xxix | 78.019 (8) |
B1xii—Yb1—B1xx | 113.928 (12) | B1xxi—Yb1—B1xxx | 66.072 (12) |
B1xii—Yb1—B1xxi | 37.589 (13) | B1xxi—Yb1—B1xxxi | 101.981 (8) |
B1xii—Yb1—B1xxii | 113.928 (12) | B1xxii—Yb1—B1xxiii | 144.210 (19) |
B1xii—Yb1—B1xxiii | 37.589 (13) | B1xxii—Yb1—B1v | 180.0 (5) |
B1xii—Yb1—B1v | 66.072 (12) | B1xxii—Yb1—B1xxiv | 35.790 (19) |
B1xii—Yb1—B1xxiv | 142.411 (13) | B1xxii—Yb1—B1xxv | 37.589 (13) |
B1xii—Yb1—B1xxv | 101.981 (8) | B1xxii—Yb1—B1xxvi | 113.928 (12) |
B1xii—Yb1—B1xxvi | 66.072 (12) | B1xxii—Yb1—B1xxvii | 142.411 (13) |
B1xii—Yb1—B1xxvii | 78.019 (8) | B1xxii—Yb1—B1xxviii | 66.072 (12) |
B1xii—Yb1—B1xxviii | 113.928 (12) | B1xxii—Yb1—B1vii | 142.411 (13) |
B1xii—Yb1—B1vii | 101.981 (8) | B1xxii—Yb1—B1xxix | 66.072 (12) |
B1xii—Yb1—B1xxix | 66.072 (12) | B1xxii—Yb1—B1xxx | 37.589 (13) |
B1xii—Yb1—B1xxx | 78.019 (8) | B1xxii—Yb1—B1xxxi | 113.928 (12) |
B1xii—Yb1—B1xxxi | 113.928 (12) | B1xxiii—Yb1—B1v | 35.790 (19) |
B1xiii—Yb1—B1xiv | 90.000 (19) | B1xxiii—Yb1—B1xxiv | 180.0 (5) |
B1xiii—Yb1—B1xv | 54.210 (19) | B1xxiii—Yb1—B1xxv | 113.928 (12) |
B1xiii—Yb1—B1xvi | 90.000 (19) | B1xxiii—Yb1—B1xxvi | 78.019 (8) |
B1xiii—Yb1—B1xvii | 125.790 (19) | B1xxiii—Yb1—B1xxvii | 66.072 (12) |
B1xiii—Yb1—B1xviii | 101.981 (8) | B1xxiii—Yb1—B1xxviii | 101.981 (8) |
B1xiii—Yb1—B1xix | 66.072 (12) | B1xxiii—Yb1—B1vii | 66.072 (12) |
B1xiii—Yb1—B1xx | 78.019 (8) | B1xxiii—Yb1—B1xxix | 101.981 (8) |
B1xiii—Yb1—B1xxi | 113.928 (12) | B1xxiii—Yb1—B1xxx | 113.928 (12) |
B1xiii—Yb1—B1xxii | 78.019 (8) | B1xxiii—Yb1—B1xxxi | 78.019 (8) |
B1xiii—Yb1—B1xxiii | 113.928 (12) | B1v—Yb1—B1xxiv | 144.210 (19) |
B1xiii—Yb1—B1v | 101.981 (8) | B1v—Yb1—B1xxv | 142.411 (13) |
B1xiii—Yb1—B1xxiv | 66.072 (12) | B1v—Yb1—B1xxvi | 66.072 (12) |
B1xiii—Yb1—B1xxv | 66.072 (12) | B1v—Yb1—B1xxvii | 37.589 (13) |
B1xiii—Yb1—B1xxvi | 142.411 (13) | B1v—Yb1—B1xxviii | 113.928 (12) |
B1xiii—Yb1—B1xxvii | 113.928 (12) | B1v—Yb1—B1vii | 37.589 (13) |
B1xiii—Yb1—B1xxviii | 37.589 (13) | B1v—Yb1—B1xxix | 113.928 (12) |
B1xiii—Yb1—B1vii | 66.072 (12) | B1v—Yb1—B1xxx | 142.411 (13) |
B1xiii—Yb1—B1xxix | 142.411 (13) | B1v—Yb1—B1xxxi | 66.072 (12) |
B1xiii—Yb1—B1xxx | 113.928 (12) | B1xxiv—Yb1—B1xxv | 66.072 (12) |
B1xiii—Yb1—B1xxxi | 37.589 (13) | B1xxiv—Yb1—B1xxvi | 101.981 (8) |
B1xiv—Yb1—B1xv | 144.210 (19) | B1xxiv—Yb1—B1xxvii | 113.928 (12) |
B1xiv—Yb1—B1xvi | 180.0 (5) | B1xxiv—Yb1—B1xxviii | 78.019 (8) |
B1xiv—Yb1—B1xvii | 35.790 (19) | B1xxiv—Yb1—B1vii | 113.928 (12) |
B1xiv—Yb1—B1xviii | 113.928 (12) | B1xxiv—Yb1—B1xxix | 78.019 (8) |
B1xiv—Yb1—B1xix | 37.589 (13) | B1xxiv—Yb1—B1xxx | 66.072 (12) |
B1xiv—Yb1—B1xx | 66.072 (12) | B1xxiv—Yb1—B1xxxi | 101.981 (8) |
B1xiv—Yb1—B1xxi | 142.411 (13) | B1xxv—Yb1—B1xxvi | 144.210 (19) |
B1xiv—Yb1—B1xxii | 66.072 (12) | B1xxv—Yb1—B1xxvii | 180.0 (5) |
B1xiv—Yb1—B1xxiii | 142.411 (13) | B1xxv—Yb1—B1xxviii | 35.790 (19) |
B1xiv—Yb1—B1v | 113.928 (12) | B1xxv—Yb1—B1vii | 125.790 (19) |
B1xiv—Yb1—B1xxiv | 37.589 (13) | B1xxv—Yb1—B1xxix | 90.000 (19) |
B1xiv—Yb1—B1xxv | 101.981 (8) | B1xxv—Yb1—B1xxx | 54.210 (19) |
B1xiv—Yb1—B1xxvi | 66.072 (12) | B1xxv—Yb1—B1xxxi | 90.000 (19) |
B1xiv—Yb1—B1xxvii | 78.019 (8) | B1xxvi—Yb1—B1xxvii | 35.790 (19) |
B1xiv—Yb1—B1xxviii | 113.928 (12) | B1xxvi—Yb1—B1xxviii | 180.0 (5) |
B1xiv—Yb1—B1vii | 101.981 (8) | B1xxvi—Yb1—B1vii | 90.000 (19) |
B1xiv—Yb1—B1xxix | 66.072 (12) | B1xxvi—Yb1—B1xxix | 54.210 (19) |
B1xiv—Yb1—B1xxx | 78.019 (8) | B1xxvi—Yb1—B1xxx | 90.000 (19) |
B1xiv—Yb1—B1xxxi | 113.928 (12) | B1xxvi—Yb1—B1xxxi | 125.790 (19) |
B1xv—Yb1—B1xvi | 35.790 (19) | B1xxvii—Yb1—B1xxviii | 144.210 (19) |
B1xv—Yb1—B1xvii | 180.0 (5) | B1xxvii—Yb1—B1vii | 54.210 (19) |
B1xv—Yb1—B1xviii | 78.019 (8) | B1xxvii—Yb1—B1xxix | 90.000 (19) |
B1xv—Yb1—B1xix | 113.928 (12) | B1xxvii—Yb1—B1xxx | 125.790 (19) |
B1xv—Yb1—B1xx | 101.981 (8) | B1xxvii—Yb1—B1xxxi | 90.000 (19) |
B1xv—Yb1—B1xxi | 66.072 (12) | B1xxviii—Yb1—B1vii | 90.000 (19) |
B1xv—Yb1—B1xxii | 101.981 (8) | B1xxviii—Yb1—B1xxix | 125.790 (19) |
B1xv—Yb1—B1xxiii | 66.072 (12) | B1xxviii—Yb1—B1xxx | 90.000 (19) |
B1xv—Yb1—B1v | 78.019 (8) | B1xxviii—Yb1—B1xxxi | 54.210 (19) |
B1xv—Yb1—B1xxiv | 113.928 (12) | B1vii—Yb1—B1xxix | 144.210 (19) |
B1xv—Yb1—B1xxv | 66.072 (12) | B1vii—Yb1—B1xxx | 180.0 (5) |
B1xv—Yb1—B1xxvi | 142.411 (13) | B1vii—Yb1—B1xxxi | 35.790 (19) |
B1xv—Yb1—B1xxvii | 113.928 (12) | B1xxix—Yb1—B1xxx | 35.790 (19) |
B1xv—Yb1—B1xxviii | 37.589 (13) | B1xxix—Yb1—B1xxxi | 180.0 (5) |
B1xv—Yb1—B1vii | 66.072 (12) | B1xxx—Yb1—B1xxxi | 144.210 (19) |
Symmetry codes: (i) −x+1/2, −y+1/2, z; (ii) −x, y, −z+1; (iii) x, −y, −z+1; (iv) z−1/2, x, y+1/2; (v) −z+1/2, x, −y+1/2; (vi) y, z−1/2, x+1/2; (vii) y, −z+1/2, −x+1/2; (viii) x, y+1/2, z+1/2; (ix) x+1/2, y, z+1/2; (x) x, y−1/2, z−1/2; (xi) x−1/2, y, z−1/2; (xii) −x, −y+1/2, z−1/2; (xiii) −x+1/2, −y, z−1/2; (xiv) −x, y−1/2, −z+1/2; (xv) −x+1/2, y, −z+1/2; (xvi) x, −y+1/2, −z+1/2; (xvii) x−1/2, −y, −z+1/2; (xviii) z−1/2, x, y−1/2; (xix) z−1/2, x−1/2, y; (xx) z−1/2, −x, −y+1/2; (xxi) z−1/2, −x+1/2, −y; (xxii) −z+1/2, −x, y−1/2; (xxiii) −z+1/2, −x+1/2, y; (xxiv) −z+1/2, x−1/2, −y; (xxv) y, z−1/2, x−1/2; (xxvi) y−1/2, z−1/2, x; (xxvii) −y, z−1/2, −x+1/2; (xxviii) −y+1/2, z−1/2, −x; (xxix) y−1/2, −z+1/2, −x; (xxx) −y, −z+1/2, x−1/2; (xxxi) −y+1/2, −z+1/2, x. |
Crystal data top
B12Yb | Dx = 4.847 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7595 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.4584 (3) Å | µ = 22.35 mm−1 |
V = 414.89 (2) Å3 | T = 130 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.29 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.042 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.2°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −20→19 |
Tmin = 0.019, Tmax = 0.221 | l = −20→20 |
10720 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000256F2) |
wR(F2) = 0.017 | (Δ/σ)max = 0.015 |
S = 1.05 | Δρmax = 1.52 e Å−3 |
267 reflections | Δρmin = −1.10 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 7400 (300) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00174 (3) | |
B1 | 0.16929 (13) | 0.16929 (13) | 0.5 | 0.00382 (13) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00174 (4) | 0.00174 (4) | 0.00174 (4) | 0 | 0 | 0 |
B1 | 0.00401 (18) | 0.00401 (18) | 0.0034 (3) | −0.0010 (2) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7710 (10) | Yb1—B1xvii | 2.7710 (10) |
Yb1—B1ii | 2.7710 (10) | Yb1—B1xviii | 2.7710 (10) |
Yb1—B1iii | 2.7710 (10) | Yb1—B1xix | 2.7710 (10) |
Yb1—B1iv | 2.7710 (10) | Yb1—B1xx | 2.7710 (10) |
Yb1—B1v | 2.7710 (10) | Yb1—B1xxi | 2.7710 (10) |
Yb1—B1vi | 2.7710 (10) | Yb1—B1xxii | 2.7710 (10) |
Yb1—B1vii | 2.7710 (10) | Yb1—B1xxiii | 2.7710 (10) |
Yb1—B1viii | 2.7710 (10) | Yb1—B1xxiv | 2.7710 (10) |
Yb1—B1ix | 2.7710 (10) | B1—B1xxv | 1.7026 (14) |
Yb1—B1x | 2.7710 (10) | B1—B1xxvi | 2.5253 (14) |
Yb1—B1xi | 2.7710 (10) | B1—B1xxvii | 2.5253 (14) |
Yb1—B1xii | 2.7710 (10) | B1—B1xxviii | 1.7856 (10) |
Yb1—B1xiii | 2.7710 (10) | B1—B1xv | 1.7856 (10) |
Yb1—B1xiv | 2.7710 (10) | B1—B1xxix | 1.7856 (10) |
Yb1—B1xv | 2.7710 (10) | B1—B1xxi | 1.7856 (10) |
Yb1—B1xvi | 2.7710 (10) | | |
| | | |
B1i—Yb1—B1ii | 144.22 (3) | B1ix—Yb1—B1x | 144.22 (3) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.78 (3) | B1ix—Yb1—B1xii | 35.78 (3) |
B1i—Yb1—B1v | 54.22 (3) | B1ix—Yb1—B1xiii | 54.22 (3) |
B1i—Yb1—B1vi | 90.00 (3) | B1ix—Yb1—B1xiv | 90.00 (3) |
B1i—Yb1—B1vii | 125.78 (3) | B1ix—Yb1—B1xv | 125.78 (3) |
B1i—Yb1—B1viii | 90.00 (3) | B1ix—Yb1—B1xvi | 90.00 (3) |
B1i—Yb1—B1ix | 113.930 (18) | B1ix—Yb1—B1xvii | 37.593 (19) |
B1i—Yb1—B1x | 37.593 (19) | B1ix—Yb1—B1xviii | 113.930 (18) |
B1i—Yb1—B1xi | 66.070 (18) | B1ix—Yb1—B1xix | 142.407 (19) |
B1i—Yb1—B1xii | 142.407 (19) | B1ix—Yb1—B1xx | 66.070 (18) |
B1i—Yb1—B1xiii | 66.070 (18) | B1ix—Yb1—B1xxi | 142.407 (19) |
B1i—Yb1—B1xiv | 142.407 (19) | B1ix—Yb1—B1xxii | 66.070 (18) |
B1i—Yb1—B1xv | 113.930 (18) | B1ix—Yb1—B1xxiii | 37.593 (19) |
B1i—Yb1—B1xvi | 37.593 (19) | B1ix—Yb1—B1xxiv | 113.930 (18) |
B1i—Yb1—B1xvii | 78.016 (12) | B1x—Yb1—B1xi | 35.78 (3) |
B1i—Yb1—B1xviii | 113.930 (18) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.984 (12) | B1x—Yb1—B1xiii | 90.00 (3) |
B1i—Yb1—B1xx | 66.070 (18) | B1x—Yb1—B1xiv | 125.78 (3) |
B1i—Yb1—B1xxi | 78.016 (12) | B1x—Yb1—B1xv | 90.00 (3) |
B1i—Yb1—B1xxii | 113.930 (18) | B1x—Yb1—B1xvi | 54.22 (3) |
B1i—Yb1—B1xxiii | 101.984 (12) | B1x—Yb1—B1xvii | 113.930 (18) |
B1i—Yb1—B1xxiv | 66.070 (18) | B1x—Yb1—B1xviii | 78.016 (12) |
B1ii—Yb1—B1iii | 35.78 (3) | B1x—Yb1—B1xix | 66.070 (18) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.984 (12) |
B1ii—Yb1—B1v | 90.00 (3) | B1x—Yb1—B1xxi | 66.070 (18) |
B1ii—Yb1—B1vi | 125.78 (3) | B1x—Yb1—B1xxii | 101.984 (12) |
B1ii—Yb1—B1vii | 90.00 (3) | B1x—Yb1—B1xxiii | 113.930 (18) |
B1ii—Yb1—B1viii | 54.22 (3) | B1x—Yb1—B1xxiv | 78.016 (12) |
B1ii—Yb1—B1ix | 78.016 (12) | B1xi—Yb1—B1xii | 144.22 (3) |
B1ii—Yb1—B1x | 113.930 (18) | B1xi—Yb1—B1xiii | 125.78 (3) |
B1ii—Yb1—B1xi | 101.984 (12) | B1xi—Yb1—B1xiv | 90.00 (3) |
B1ii—Yb1—B1xii | 66.070 (18) | B1xi—Yb1—B1xv | 54.22 (3) |
B1ii—Yb1—B1xiii | 101.984 (12) | B1xi—Yb1—B1xvi | 90.00 (3) |
B1ii—Yb1—B1xiv | 66.070 (18) | B1xi—Yb1—B1xvii | 142.407 (19) |
B1ii—Yb1—B1xv | 78.016 (12) | B1xi—Yb1—B1xviii | 66.070 (18) |
B1ii—Yb1—B1xvi | 113.930 (18) | B1xi—Yb1—B1xix | 37.593 (19) |
B1ii—Yb1—B1xvii | 113.930 (18) | B1xi—Yb1—B1xx | 113.930 (18) |
B1ii—Yb1—B1xviii | 37.593 (19) | B1xi—Yb1—B1xxi | 37.593 (19) |
B1ii—Yb1—B1xix | 66.070 (18) | B1xi—Yb1—B1xxii | 113.930 (18) |
B1ii—Yb1—B1xx | 142.407 (19) | B1xi—Yb1—B1xxiii | 142.407 (19) |
B1ii—Yb1—B1xxi | 113.930 (18) | B1xi—Yb1—B1xxiv | 66.070 (18) |
B1ii—Yb1—B1xxii | 37.593 (19) | B1xii—Yb1—B1xiii | 90.00 (3) |
B1ii—Yb1—B1xxiii | 66.070 (18) | B1xii—Yb1—B1xiv | 54.22 (3) |
B1ii—Yb1—B1xxiv | 142.407 (19) | B1xii—Yb1—B1xv | 90.00 (3) |
B1iii—Yb1—B1iv | 144.22 (3) | B1xii—Yb1—B1xvi | 125.78 (3) |
B1iii—Yb1—B1v | 125.78 (3) | B1xii—Yb1—B1xvii | 66.070 (18) |
B1iii—Yb1—B1vi | 90.00 (3) | B1xii—Yb1—B1xviii | 101.984 (12) |
B1iii—Yb1—B1vii | 54.22 (3) | B1xii—Yb1—B1xix | 113.930 (18) |
B1iii—Yb1—B1viii | 90.00 (3) | B1xii—Yb1—B1xx | 78.016 (12) |
B1iii—Yb1—B1ix | 66.070 (18) | B1xii—Yb1—B1xxi | 113.930 (18) |
B1iii—Yb1—B1x | 142.407 (19) | B1xii—Yb1—B1xxii | 78.016 (12) |
B1iii—Yb1—B1xi | 113.930 (18) | B1xii—Yb1—B1xxiii | 66.070 (18) |
B1iii—Yb1—B1xii | 37.593 (19) | B1xii—Yb1—B1xxiv | 101.984 (12) |
B1iii—Yb1—B1xiii | 113.930 (18) | B1xiii—Yb1—B1xiv | 144.22 (3) |
B1iii—Yb1—B1xiv | 37.593 (19) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.070 (18) | B1xiii—Yb1—B1xvi | 35.78 (3) |
B1iii—Yb1—B1xvi | 142.407 (19) | B1xiii—Yb1—B1xvii | 37.593 (19) |
B1iii—Yb1—B1xvii | 101.984 (12) | B1xiii—Yb1—B1xviii | 113.930 (18) |
B1iii—Yb1—B1xviii | 66.070 (18) | B1xiii—Yb1—B1xix | 142.407 (19) |
B1iii—Yb1—B1xix | 78.016 (12) | B1xiii—Yb1—B1xx | 66.070 (18) |
B1iii—Yb1—B1xx | 113.930 (18) | B1xiii—Yb1—B1xxi | 142.407 (19) |
B1iii—Yb1—B1xxi | 101.984 (12) | B1xiii—Yb1—B1xxii | 66.070 (18) |
B1iii—Yb1—B1xxii | 66.070 (18) | B1xiii—Yb1—B1xxiii | 37.593 (19) |
B1iii—Yb1—B1xxiii | 78.016 (12) | B1xiii—Yb1—B1xxiv | 113.930 (18) |
B1iii—Yb1—B1xxiv | 113.930 (18) | B1xiv—Yb1—B1xv | 35.78 (3) |
B1iv—Yb1—B1v | 90.00 (3) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.22 (3) | B1xiv—Yb1—B1xvii | 113.930 (18) |
B1iv—Yb1—B1vii | 90.00 (3) | B1xiv—Yb1—B1xviii | 78.016 (12) |
B1iv—Yb1—B1viii | 125.78 (3) | B1xiv—Yb1—B1xix | 66.070 (18) |
B1iv—Yb1—B1ix | 101.984 (12) | B1xiv—Yb1—B1xx | 101.984 (12) |
B1iv—Yb1—B1x | 66.070 (18) | B1xiv—Yb1—B1xxi | 66.070 (18) |
B1iv—Yb1—B1xi | 78.016 (12) | B1xiv—Yb1—B1xxii | 101.984 (12) |
B1iv—Yb1—B1xii | 113.930 (18) | B1xiv—Yb1—B1xxiii | 113.930 (18) |
B1iv—Yb1—B1xiii | 78.016 (12) | B1xiv—Yb1—B1xxiv | 78.016 (12) |
B1iv—Yb1—B1xiv | 113.930 (18) | B1xv—Yb1—B1xvi | 144.22 (3) |
B1iv—Yb1—B1xv | 101.984 (12) | B1xv—Yb1—B1xvii | 142.407 (19) |
B1iv—Yb1—B1xvi | 66.070 (18) | B1xv—Yb1—B1xviii | 66.070 (18) |
B1iv—Yb1—B1xvii | 66.070 (18) | B1xv—Yb1—B1xix | 37.593 (19) |
B1iv—Yb1—B1xviii | 142.407 (19) | B1xv—Yb1—B1xx | 113.930 (18) |
B1iv—Yb1—B1xix | 113.930 (18) | B1xv—Yb1—B1xxi | 37.593 (19) |
B1iv—Yb1—B1xx | 37.593 (19) | B1xv—Yb1—B1xxii | 113.930 (18) |
B1iv—Yb1—B1xxi | 66.070 (18) | B1xv—Yb1—B1xxiii | 142.407 (19) |
B1iv—Yb1—B1xxii | 142.407 (19) | B1xv—Yb1—B1xxiv | 66.070 (18) |
B1iv—Yb1—B1xxiii | 113.930 (18) | B1xvi—Yb1—B1xvii | 66.070 (18) |
B1iv—Yb1—B1xxiv | 37.593 (19) | B1xvi—Yb1—B1xviii | 101.984 (12) |
B1v—Yb1—B1vi | 144.22 (3) | B1xvi—Yb1—B1xix | 113.930 (18) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.016 (12) |
B1v—Yb1—B1viii | 35.78 (3) | B1xvi—Yb1—B1xxi | 113.930 (18) |
B1v—Yb1—B1ix | 113.930 (18) | B1xvi—Yb1—B1xxii | 78.016 (12) |
B1v—Yb1—B1x | 37.593 (19) | B1xvi—Yb1—B1xxiii | 66.070 (18) |
B1v—Yb1—B1xi | 66.070 (18) | B1xvi—Yb1—B1xxiv | 101.984 (12) |
B1v—Yb1—B1xii | 142.407 (19) | B1xvii—Yb1—B1xviii | 144.22 (3) |
B1v—Yb1—B1xiii | 66.070 (18) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.407 (19) | B1xvii—Yb1—B1xx | 35.78 (3) |
B1v—Yb1—B1xv | 113.930 (18) | B1xvii—Yb1—B1xxi | 125.78 (3) |
B1v—Yb1—B1xvi | 37.593 (19) | B1xvii—Yb1—B1xxii | 90.00 (3) |
B1v—Yb1—B1xvii | 101.984 (12) | B1xvii—Yb1—B1xxiii | 54.22 (3) |
B1v—Yb1—B1xviii | 66.070 (18) | B1xvii—Yb1—B1xxiv | 90.00 (3) |
B1v—Yb1—B1xix | 78.016 (12) | B1xviii—Yb1—B1xix | 35.78 (3) |
B1v—Yb1—B1xx | 113.930 (18) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.984 (12) | B1xviii—Yb1—B1xxi | 90.00 (3) |
B1v—Yb1—B1xxii | 66.070 (18) | B1xviii—Yb1—B1xxii | 54.22 (3) |
B1v—Yb1—B1xxiii | 78.016 (12) | B1xviii—Yb1—B1xxiii | 90.00 (3) |
B1v—Yb1—B1xxiv | 113.930 (18) | B1xviii—Yb1—B1xxiv | 125.78 (3) |
B1vi—Yb1—B1vii | 35.78 (3) | B1xix—Yb1—B1xx | 144.22 (3) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.22 (3) |
B1vi—Yb1—B1ix | 78.016 (12) | B1xix—Yb1—B1xxii | 90.00 (3) |
B1vi—Yb1—B1x | 113.930 (18) | B1xix—Yb1—B1xxiii | 125.78 (3) |
B1vi—Yb1—B1xi | 101.984 (12) | B1xix—Yb1—B1xxiv | 90.00 (3) |
B1vi—Yb1—B1xii | 66.070 (18) | B1xx—Yb1—B1xxi | 90.00 (3) |
B1vi—Yb1—B1xiii | 101.984 (12) | B1xx—Yb1—B1xxii | 125.78 (3) |
B1vi—Yb1—B1xiv | 66.070 (18) | B1xx—Yb1—B1xxiii | 90.00 (3) |
B1vi—Yb1—B1xv | 78.016 (12) | B1xx—Yb1—B1xxiv | 54.22 (3) |
B1vi—Yb1—B1xvi | 113.930 (18) | B1xxi—Yb1—B1xxii | 144.22 (3) |
B1vi—Yb1—B1xvii | 66.070 (18) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.407 (19) | B1xxi—Yb1—B1xxiv | 35.78 (3) |
B1vi—Yb1—B1xix | 113.930 (18) | B1xxii—Yb1—B1xxiii | 35.78 (3) |
B1vi—Yb1—B1xx | 37.593 (19) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.070 (18) | B1xxiii—Yb1—B1xxiv | 144.22 (3) |
B1vi—Yb1—B1xxii | 142.407 (19) | Yb1xxx—B1—Yb1xxxi | 144.22 (4) |
B1vi—Yb1—B1xxiii | 113.930 (18) | Yb1xxx—B1—B1xxv | 72.11 (5) |
B1vi—Yb1—B1xxiv | 37.593 (19) | Yb1xxx—B1—B1xxvi | 62.89 (3) |
B1vii—Yb1—B1viii | 144.22 (3) | Yb1xxx—B1—B1xxvii | 152.89 (5) |
B1vii—Yb1—B1ix | 66.070 (18) | Yb1xxx—B1—B1xxviii | 71.20 (4) |
B1vii—Yb1—B1x | 142.407 (19) | Yb1xxx—B1—B1xv | 71.20 (4) |
B1vii—Yb1—B1xi | 113.930 (18) | Yb1xxx—B1—B1xxix | 129.01 (4) |
B1vii—Yb1—B1xii | 37.593 (19) | Yb1xxx—B1—B1xxi | 129.01 (4) |
B1vii—Yb1—B1xiii | 113.930 (18) | Yb1xxxi—B1—B1xxv | 72.11 (5) |
B1vii—Yb1—B1xiv | 37.593 (19) | Yb1xxxi—B1—B1xxvi | 152.89 (5) |
B1vii—Yb1—B1xv | 66.070 (18) | Yb1xxxi—B1—B1xxvii | 62.89 (3) |
B1vii—Yb1—B1xvi | 142.407 (19) | Yb1xxxi—B1—B1xxviii | 129.01 (4) |
B1vii—Yb1—B1xvii | 78.016 (12) | Yb1xxxi—B1—B1xv | 129.01 (4) |
B1vii—Yb1—B1xviii | 113.930 (18) | Yb1xxxi—B1—B1xxix | 71.20 (4) |
B1vii—Yb1—B1xix | 101.984 (12) | Yb1xxxi—B1—B1xxi | 71.20 (4) |
B1vii—Yb1—B1xx | 66.070 (18) | B1xxv—B1—B1xxvi | 135.00 (7) |
B1vii—Yb1—B1xxi | 78.016 (12) | B1xxv—B1—B1xxvii | 135.00 (7) |
B1vii—Yb1—B1xxii | 113.930 (18) | B1xxv—B1—B1xxviii | 120.00 (5) |
B1vii—Yb1—B1xxiii | 101.984 (12) | B1xxv—B1—B1xv | 120.00 (5) |
B1vii—Yb1—B1xxiv | 66.070 (18) | B1xxv—B1—B1xxix | 120.00 (5) |
B1viii—Yb1—B1ix | 101.984 (12) | B1xxv—B1—B1xxi | 120.00 (5) |
B1viii—Yb1—B1x | 66.070 (18) | B1xxvi—B1—B1xxvii | 90.00 (4) |
B1viii—Yb1—B1xi | 78.016 (12) | B1xxvi—B1—B1xxviii | 45.00 (3) |
B1viii—Yb1—B1xii | 113.930 (18) | B1xxvi—B1—B1xv | 45.00 (3) |
B1viii—Yb1—B1xiii | 78.016 (12) | B1xxvi—B1—B1xxix | 90.00 (5) |
B1viii—Yb1—B1xiv | 113.930 (18) | B1xxvi—B1—B1xxi | 90.00 (5) |
B1viii—Yb1—B1xv | 101.984 (12) | B1xxvii—B1—B1xxviii | 90.00 (5) |
B1viii—Yb1—B1xvi | 66.070 (18) | B1xxvii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xvii | 113.930 (18) | B1xxvii—B1—B1xxix | 45.00 (3) |
B1viii—Yb1—B1xviii | 37.593 (19) | B1xxvii—B1—B1xxi | 45.00 (3) |
B1viii—Yb1—B1xix | 66.070 (18) | B1xxviii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xx | 142.407 (19) | B1xxviii—B1—B1xxix | 60.00 (4) |
B1viii—Yb1—B1xxi | 113.930 (18) | B1xxviii—B1—B1xxi | 120.00 (7) |
B1viii—Yb1—B1xxii | 37.593 (19) | B1xv—B1—B1xxix | 120.00 (7) |
B1viii—Yb1—B1xxiii | 66.070 (18) | B1xv—B1—B1xxi | 60.00 (4) |
B1viii—Yb1—B1xxiv | 142.407 (19) | B1xxix—B1—B1xxi | 90.00 (5) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
Crystal data top
B12Yb | Dx = 4.847 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7464 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.4585 (2) Å | µ = 22.35 mm−1 |
V = 414.91 (2) Å3 | T = 140 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.30 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.044 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.2°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −20→19 |
Tmin = 0.019, Tmax = 0.221 | l = −20→20 |
10723 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.012 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000256F2) |
wR(F2) = 0.016 | (Δ/σ)max = 0.027 |
S = 1.03 | Δρmax = 1.51 e Å−3 |
267 reflections | Δρmin = −1.17 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 7300 (300) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00169 (2) | |
B1 | 0.16926 (13) | 0.16926 (13) | 0.5 | 0.00376 (13) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00169 (4) | 0.00169 (4) | 0.00169 (4) | 0 | 0 | 0 |
B1 | 0.00395 (18) | 0.00395 (18) | 0.0034 (3) | −0.0010 (2) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7711 (10) | Yb1—B1xvii | 2.7711 (10) |
Yb1—B1ii | 2.7711 (10) | Yb1—B1xviii | 2.7711 (10) |
Yb1—B1iii | 2.7711 (10) | Yb1—B1xix | 2.7711 (10) |
Yb1—B1iv | 2.7711 (10) | Yb1—B1xx | 2.7711 (10) |
Yb1—B1v | 2.7711 (10) | Yb1—B1xxi | 2.7711 (10) |
Yb1—B1vi | 2.7711 (10) | Yb1—B1xxii | 2.7711 (10) |
Yb1—B1vii | 2.7711 (10) | Yb1—B1xxiii | 2.7711 (10) |
Yb1—B1viii | 2.7711 (10) | Yb1—B1xxiv | 2.7711 (10) |
Yb1—B1ix | 2.7711 (10) | B1—B1xxv | 1.7033 (14) |
Yb1—B1x | 2.7711 (10) | B1—B1xxvi | 2.5248 (14) |
Yb1—B1xi | 2.7711 (10) | B1—B1xxvii | 2.5248 (14) |
Yb1—B1xii | 2.7711 (10) | B1—B1xxviii | 1.7853 (10) |
Yb1—B1xiii | 2.7711 (10) | B1—B1xv | 1.7853 (10) |
Yb1—B1xiv | 2.7711 (10) | B1—B1xxix | 1.7853 (10) |
Yb1—B1xv | 2.7711 (10) | B1—B1xxi | 1.7853 (10) |
Yb1—B1xvi | 2.7711 (10) | | |
| | | |
B1i—Yb1—B1ii | 144.20 (3) | B1ix—Yb1—B1x | 144.20 (3) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.80 (3) | B1ix—Yb1—B1xii | 35.80 (3) |
B1i—Yb1—B1v | 54.20 (3) | B1ix—Yb1—B1xiii | 54.20 (3) |
B1i—Yb1—B1vi | 90.00 (3) | B1ix—Yb1—B1xiv | 90.00 (3) |
B1i—Yb1—B1vii | 125.80 (3) | B1ix—Yb1—B1xv | 125.80 (3) |
B1i—Yb1—B1viii | 90.00 (3) | B1ix—Yb1—B1xvi | 90.00 (3) |
B1i—Yb1—B1ix | 113.925 (18) | B1ix—Yb1—B1xvii | 37.584 (19) |
B1i—Yb1—B1x | 37.584 (19) | B1ix—Yb1—B1xviii | 113.925 (18) |
B1i—Yb1—B1xi | 66.075 (18) | B1ix—Yb1—B1xix | 142.416 (19) |
B1i—Yb1—B1xii | 142.416 (19) | B1ix—Yb1—B1xx | 66.075 (18) |
B1i—Yb1—B1xiii | 66.075 (18) | B1ix—Yb1—B1xxi | 142.416 (19) |
B1i—Yb1—B1xiv | 142.416 (19) | B1ix—Yb1—B1xxii | 66.075 (18) |
B1i—Yb1—B1xv | 113.925 (18) | B1ix—Yb1—B1xxiii | 37.584 (19) |
B1i—Yb1—B1xvi | 37.584 (19) | B1ix—Yb1—B1xxiv | 113.925 (18) |
B1i—Yb1—B1xvii | 78.022 (12) | B1x—Yb1—B1xi | 35.80 (3) |
B1i—Yb1—B1xviii | 113.925 (18) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.978 (12) | B1x—Yb1—B1xiii | 90.00 (3) |
B1i—Yb1—B1xx | 66.075 (18) | B1x—Yb1—B1xiv | 125.80 (3) |
B1i—Yb1—B1xxi | 78.022 (12) | B1x—Yb1—B1xv | 90.00 (3) |
B1i—Yb1—B1xxii | 113.925 (18) | B1x—Yb1—B1xvi | 54.20 (3) |
B1i—Yb1—B1xxiii | 101.978 (12) | B1x—Yb1—B1xvii | 113.925 (18) |
B1i—Yb1—B1xxiv | 66.075 (18) | B1x—Yb1—B1xviii | 78.022 (12) |
B1ii—Yb1—B1iii | 35.80 (3) | B1x—Yb1—B1xix | 66.075 (18) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.978 (12) |
B1ii—Yb1—B1v | 90.00 (3) | B1x—Yb1—B1xxi | 66.075 (18) |
B1ii—Yb1—B1vi | 125.80 (3) | B1x—Yb1—B1xxii | 101.978 (12) |
B1ii—Yb1—B1vii | 90.00 (3) | B1x—Yb1—B1xxiii | 113.925 (18) |
B1ii—Yb1—B1viii | 54.20 (3) | B1x—Yb1—B1xxiv | 78.022 (12) |
B1ii—Yb1—B1ix | 78.022 (12) | B1xi—Yb1—B1xii | 144.20 (3) |
B1ii—Yb1—B1x | 113.925 (18) | B1xi—Yb1—B1xiii | 125.80 (3) |
B1ii—Yb1—B1xi | 101.978 (12) | B1xi—Yb1—B1xiv | 90.00 (3) |
B1ii—Yb1—B1xii | 66.075 (18) | B1xi—Yb1—B1xv | 54.20 (3) |
B1ii—Yb1—B1xiii | 101.978 (12) | B1xi—Yb1—B1xvi | 90.00 (3) |
B1ii—Yb1—B1xiv | 66.075 (18) | B1xi—Yb1—B1xvii | 142.416 (19) |
B1ii—Yb1—B1xv | 78.022 (12) | B1xi—Yb1—B1xviii | 66.075 (18) |
B1ii—Yb1—B1xvi | 113.925 (18) | B1xi—Yb1—B1xix | 37.584 (19) |
B1ii—Yb1—B1xvii | 113.925 (18) | B1xi—Yb1—B1xx | 113.925 (18) |
B1ii—Yb1—B1xviii | 37.584 (19) | B1xi—Yb1—B1xxi | 37.584 (19) |
B1ii—Yb1—B1xix | 66.075 (18) | B1xi—Yb1—B1xxii | 113.925 (18) |
B1ii—Yb1—B1xx | 142.416 (19) | B1xi—Yb1—B1xxiii | 142.416 (19) |
B1ii—Yb1—B1xxi | 113.925 (18) | B1xi—Yb1—B1xxiv | 66.075 (18) |
B1ii—Yb1—B1xxii | 37.584 (19) | B1xii—Yb1—B1xiii | 90.00 (3) |
B1ii—Yb1—B1xxiii | 66.075 (18) | B1xii—Yb1—B1xiv | 54.20 (3) |
B1ii—Yb1—B1xxiv | 142.416 (19) | B1xii—Yb1—B1xv | 90.00 (3) |
B1iii—Yb1—B1iv | 144.20 (3) | B1xii—Yb1—B1xvi | 125.80 (3) |
B1iii—Yb1—B1v | 125.80 (3) | B1xii—Yb1—B1xvii | 66.075 (18) |
B1iii—Yb1—B1vi | 90.00 (3) | B1xii—Yb1—B1xviii | 101.978 (12) |
B1iii—Yb1—B1vii | 54.20 (3) | B1xii—Yb1—B1xix | 113.925 (18) |
B1iii—Yb1—B1viii | 90.00 (3) | B1xii—Yb1—B1xx | 78.022 (12) |
B1iii—Yb1—B1ix | 66.075 (18) | B1xii—Yb1—B1xxi | 113.925 (18) |
B1iii—Yb1—B1x | 142.416 (19) | B1xii—Yb1—B1xxii | 78.022 (12) |
B1iii—Yb1—B1xi | 113.925 (18) | B1xii—Yb1—B1xxiii | 66.075 (18) |
B1iii—Yb1—B1xii | 37.584 (19) | B1xii—Yb1—B1xxiv | 101.978 (12) |
B1iii—Yb1—B1xiii | 113.925 (18) | B1xiii—Yb1—B1xiv | 144.20 (3) |
B1iii—Yb1—B1xiv | 37.584 (19) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.075 (18) | B1xiii—Yb1—B1xvi | 35.80 (3) |
B1iii—Yb1—B1xvi | 142.416 (19) | B1xiii—Yb1—B1xvii | 37.584 (19) |
B1iii—Yb1—B1xvii | 101.978 (12) | B1xiii—Yb1—B1xviii | 113.925 (18) |
B1iii—Yb1—B1xviii | 66.075 (18) | B1xiii—Yb1—B1xix | 142.416 (19) |
B1iii—Yb1—B1xix | 78.022 (12) | B1xiii—Yb1—B1xx | 66.075 (18) |
B1iii—Yb1—B1xx | 113.925 (18) | B1xiii—Yb1—B1xxi | 142.416 (19) |
B1iii—Yb1—B1xxi | 101.978 (12) | B1xiii—Yb1—B1xxii | 66.075 (18) |
B1iii—Yb1—B1xxii | 66.075 (18) | B1xiii—Yb1—B1xxiii | 37.584 (19) |
B1iii—Yb1—B1xxiii | 78.022 (12) | B1xiii—Yb1—B1xxiv | 113.925 (18) |
B1iii—Yb1—B1xxiv | 113.925 (18) | B1xiv—Yb1—B1xv | 35.80 (3) |
B1iv—Yb1—B1v | 90.00 (3) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.20 (3) | B1xiv—Yb1—B1xvii | 113.925 (18) |
B1iv—Yb1—B1vii | 90.00 (3) | B1xiv—Yb1—B1xviii | 78.022 (12) |
B1iv—Yb1—B1viii | 125.80 (3) | B1xiv—Yb1—B1xix | 66.075 (18) |
B1iv—Yb1—B1ix | 101.978 (12) | B1xiv—Yb1—B1xx | 101.978 (12) |
B1iv—Yb1—B1x | 66.075 (18) | B1xiv—Yb1—B1xxi | 66.075 (18) |
B1iv—Yb1—B1xi | 78.022 (12) | B1xiv—Yb1—B1xxii | 101.978 (12) |
B1iv—Yb1—B1xii | 113.925 (18) | B1xiv—Yb1—B1xxiii | 113.925 (18) |
B1iv—Yb1—B1xiii | 78.022 (12) | B1xiv—Yb1—B1xxiv | 78.022 (12) |
B1iv—Yb1—B1xiv | 113.925 (18) | B1xv—Yb1—B1xvi | 144.20 (3) |
B1iv—Yb1—B1xv | 101.978 (12) | B1xv—Yb1—B1xvii | 142.416 (19) |
B1iv—Yb1—B1xvi | 66.075 (18) | B1xv—Yb1—B1xviii | 66.075 (18) |
B1iv—Yb1—B1xvii | 66.075 (18) | B1xv—Yb1—B1xix | 37.584 (19) |
B1iv—Yb1—B1xviii | 142.416 (19) | B1xv—Yb1—B1xx | 113.925 (18) |
B1iv—Yb1—B1xix | 113.925 (18) | B1xv—Yb1—B1xxi | 37.584 (19) |
B1iv—Yb1—B1xx | 37.584 (19) | B1xv—Yb1—B1xxii | 113.925 (18) |
B1iv—Yb1—B1xxi | 66.075 (18) | B1xv—Yb1—B1xxiii | 142.416 (19) |
B1iv—Yb1—B1xxii | 142.416 (19) | B1xv—Yb1—B1xxiv | 66.075 (18) |
B1iv—Yb1—B1xxiii | 113.925 (18) | B1xvi—Yb1—B1xvii | 66.075 (18) |
B1iv—Yb1—B1xxiv | 37.584 (19) | B1xvi—Yb1—B1xviii | 101.978 (12) |
B1v—Yb1—B1vi | 144.20 (3) | B1xvi—Yb1—B1xix | 113.925 (18) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.022 (12) |
B1v—Yb1—B1viii | 35.80 (3) | B1xvi—Yb1—B1xxi | 113.925 (18) |
B1v—Yb1—B1ix | 113.925 (18) | B1xvi—Yb1—B1xxii | 78.022 (12) |
B1v—Yb1—B1x | 37.584 (19) | B1xvi—Yb1—B1xxiii | 66.075 (18) |
B1v—Yb1—B1xi | 66.075 (18) | B1xvi—Yb1—B1xxiv | 101.978 (12) |
B1v—Yb1—B1xii | 142.416 (19) | B1xvii—Yb1—B1xviii | 144.20 (3) |
B1v—Yb1—B1xiii | 66.075 (18) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.416 (19) | B1xvii—Yb1—B1xx | 35.80 (3) |
B1v—Yb1—B1xv | 113.925 (18) | B1xvii—Yb1—B1xxi | 125.80 (3) |
B1v—Yb1—B1xvi | 37.584 (19) | B1xvii—Yb1—B1xxii | 90.00 (3) |
B1v—Yb1—B1xvii | 101.978 (12) | B1xvii—Yb1—B1xxiii | 54.20 (3) |
B1v—Yb1—B1xviii | 66.075 (18) | B1xvii—Yb1—B1xxiv | 90.00 (3) |
B1v—Yb1—B1xix | 78.022 (12) | B1xviii—Yb1—B1xix | 35.80 (3) |
B1v—Yb1—B1xx | 113.925 (18) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.978 (12) | B1xviii—Yb1—B1xxi | 90.00 (3) |
B1v—Yb1—B1xxii | 66.075 (18) | B1xviii—Yb1—B1xxii | 54.20 (3) |
B1v—Yb1—B1xxiii | 78.022 (12) | B1xviii—Yb1—B1xxiii | 90.00 (3) |
B1v—Yb1—B1xxiv | 113.925 (18) | B1xviii—Yb1—B1xxiv | 125.80 (3) |
B1vi—Yb1—B1vii | 35.80 (3) | B1xix—Yb1—B1xx | 144.20 (3) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.20 (3) |
B1vi—Yb1—B1ix | 78.022 (12) | B1xix—Yb1—B1xxii | 90.00 (3) |
B1vi—Yb1—B1x | 113.925 (18) | B1xix—Yb1—B1xxiii | 125.80 (3) |
B1vi—Yb1—B1xi | 101.978 (12) | B1xix—Yb1—B1xxiv | 90.00 (3) |
B1vi—Yb1—B1xii | 66.075 (18) | B1xx—Yb1—B1xxi | 90.00 (3) |
B1vi—Yb1—B1xiii | 101.978 (12) | B1xx—Yb1—B1xxii | 125.80 (3) |
B1vi—Yb1—B1xiv | 66.075 (18) | B1xx—Yb1—B1xxiii | 90.00 (3) |
B1vi—Yb1—B1xv | 78.022 (12) | B1xx—Yb1—B1xxiv | 54.20 (3) |
B1vi—Yb1—B1xvi | 113.925 (18) | B1xxi—Yb1—B1xxii | 144.20 (3) |
B1vi—Yb1—B1xvii | 66.075 (18) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.416 (19) | B1xxi—Yb1—B1xxiv | 35.80 (3) |
B1vi—Yb1—B1xix | 113.925 (18) | B1xxii—Yb1—B1xxiii | 35.80 (3) |
B1vi—Yb1—B1xx | 37.584 (19) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.075 (18) | B1xxiii—Yb1—B1xxiv | 144.20 (3) |
B1vi—Yb1—B1xxii | 142.416 (19) | Yb1xxx—B1—Yb1xxxi | 144.20 (4) |
B1vi—Yb1—B1xxiii | 113.925 (18) | Yb1xxx—B1—B1xxv | 72.10 (5) |
B1vi—Yb1—B1xxiv | 37.584 (19) | Yb1xxx—B1—B1xxvi | 62.90 (3) |
B1vii—Yb1—B1viii | 144.20 (3) | Yb1xxx—B1—B1xxvii | 152.90 (5) |
B1vii—Yb1—B1ix | 66.075 (18) | Yb1xxx—B1—B1xxviii | 71.21 (4) |
B1vii—Yb1—B1x | 142.416 (19) | Yb1xxx—B1—B1xv | 71.21 (4) |
B1vii—Yb1—B1xi | 113.925 (18) | Yb1xxx—B1—B1xxix | 129.01 (4) |
B1vii—Yb1—B1xii | 37.584 (19) | Yb1xxx—B1—B1xxi | 129.01 (4) |
B1vii—Yb1—B1xiii | 113.925 (18) | Yb1xxxi—B1—B1xxv | 72.10 (5) |
B1vii—Yb1—B1xiv | 37.584 (19) | Yb1xxxi—B1—B1xxvi | 152.90 (5) |
B1vii—Yb1—B1xv | 66.075 (18) | Yb1xxxi—B1—B1xxvii | 62.90 (3) |
B1vii—Yb1—B1xvi | 142.416 (19) | Yb1xxxi—B1—B1xxviii | 129.01 (4) |
B1vii—Yb1—B1xvii | 78.022 (12) | Yb1xxxi—B1—B1xv | 129.01 (4) |
B1vii—Yb1—B1xviii | 113.925 (18) | Yb1xxxi—B1—B1xxix | 71.21 (4) |
B1vii—Yb1—B1xix | 101.978 (12) | Yb1xxxi—B1—B1xxi | 71.21 (4) |
B1vii—Yb1—B1xx | 66.075 (18) | B1xxv—B1—B1xxvi | 135.00 (6) |
B1vii—Yb1—B1xxi | 78.022 (12) | B1xxv—B1—B1xxvii | 135.00 (6) |
B1vii—Yb1—B1xxii | 113.925 (18) | B1xxv—B1—B1xxviii | 120.00 (5) |
B1vii—Yb1—B1xxiii | 101.978 (12) | B1xxv—B1—B1xv | 120.00 (5) |
B1vii—Yb1—B1xxiv | 66.075 (18) | B1xxv—B1—B1xxix | 120.00 (5) |
B1viii—Yb1—B1ix | 101.978 (12) | B1xxv—B1—B1xxi | 120.00 (5) |
B1viii—Yb1—B1x | 66.075 (18) | B1xxvi—B1—B1xxvii | 90.00 (4) |
B1viii—Yb1—B1xi | 78.022 (12) | B1xxvi—B1—B1xxviii | 45.00 (3) |
B1viii—Yb1—B1xii | 113.925 (18) | B1xxvi—B1—B1xv | 45.00 (3) |
B1viii—Yb1—B1xiii | 78.022 (12) | B1xxvi—B1—B1xxix | 90.00 (5) |
B1viii—Yb1—B1xiv | 113.925 (18) | B1xxvi—B1—B1xxi | 90.00 (5) |
B1viii—Yb1—B1xv | 101.978 (12) | B1xxvii—B1—B1xxviii | 90.00 (5) |
B1viii—Yb1—B1xvi | 66.075 (18) | B1xxvii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xvii | 113.925 (18) | B1xxvii—B1—B1xxix | 45.00 (3) |
B1viii—Yb1—B1xviii | 37.584 (19) | B1xxvii—B1—B1xxi | 45.00 (3) |
B1viii—Yb1—B1xix | 66.075 (18) | B1xxviii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xx | 142.416 (19) | B1xxviii—B1—B1xxix | 60.00 (4) |
B1viii—Yb1—B1xxi | 113.925 (18) | B1xxviii—B1—B1xxi | 120.00 (7) |
B1viii—Yb1—B1xxii | 37.584 (19) | B1xv—B1—B1xxix | 120.00 (7) |
B1viii—Yb1—B1xxiii | 66.075 (18) | B1xv—B1—B1xxi | 60.00 (4) |
B1viii—Yb1—B1xxiv | 142.416 (19) | B1xxix—B1—B1xxi | 90.00 (5) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
Crystal data top
B12Yb | Dx = 4.844 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7456 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.4599 (2) Å | µ = 22.35 mm−1 |
V = 415.14 (2) Å3 | T = 160 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.30 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.041 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.2°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→19 |
Tmin = 0.019, Tmax = 0.221 | l = −20→20 |
10675 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.011 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000169F2) |
wR(F2) = 0.014 | (Δ/σ)max = 0.005 |
S = 1.08 | Δρmax = 1.08 e Å−3 |
267 reflections | Δρmin = −1.50 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 8000 (200) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00186 (2) | |
B1 | 0.16924 (11) | 0.16924 (11) | 0.5 | 0.00384 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00186 (4) | 0.00186 (4) | 0.00186 (4) | 0 | 0 | 0 |
B1 | 0.00409 (15) | 0.00409 (15) | 0.0033 (2) | −0.0010 (2) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7717 (8) | Yb1—B1xvii | 2.7717 (8) |
Yb1—B1ii | 2.7717 (8) | Yb1—B1xviii | 2.7717 (8) |
Yb1—B1iii | 2.7717 (8) | Yb1—B1xix | 2.7717 (8) |
Yb1—B1iv | 2.7717 (8) | Yb1—B1xx | 2.7717 (8) |
Yb1—B1v | 2.7717 (8) | Yb1—B1xxi | 2.7717 (8) |
Yb1—B1vi | 2.7717 (8) | Yb1—B1xxii | 2.7717 (8) |
Yb1—B1vii | 2.7717 (8) | Yb1—B1xxiii | 2.7717 (8) |
Yb1—B1viii | 2.7717 (8) | Yb1—B1xxiv | 2.7717 (8) |
Yb1—B1ix | 2.7717 (8) | B1—B1xxv | 1.7040 (12) |
Yb1—B1x | 2.7717 (8) | B1—B1xxvi | 2.5251 (12) |
Yb1—B1xi | 2.7717 (8) | B1—B1xxvii | 2.5251 (12) |
Yb1—B1xii | 2.7717 (8) | B1—B1xxviii | 1.7855 (8) |
Yb1—B1xiii | 2.7717 (8) | B1—B1xv | 1.7855 (8) |
Yb1—B1xiv | 2.7717 (8) | B1—B1xxix | 1.7855 (8) |
Yb1—B1xv | 2.7717 (8) | B1—B1xxi | 1.7855 (8) |
Yb1—B1xvi | 2.7717 (8) | | |
| | | |
B1i—Yb1—B1ii | 144.20 (2) | B1ix—Yb1—B1x | 144.20 (2) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.80 (2) | B1ix—Yb1—B1xii | 35.80 (2) |
B1i—Yb1—B1v | 54.20 (2) | B1ix—Yb1—B1xiii | 54.20 (2) |
B1i—Yb1—B1vi | 90.00 (2) | B1ix—Yb1—B1xiv | 90.00 (2) |
B1i—Yb1—B1vii | 125.80 (2) | B1ix—Yb1—B1xv | 125.80 (2) |
B1i—Yb1—B1viii | 90.00 (2) | B1ix—Yb1—B1xvi | 90.00 (2) |
B1i—Yb1—B1ix | 113.923 (15) | B1ix—Yb1—B1xvii | 37.580 (16) |
B1i—Yb1—B1x | 37.580 (16) | B1ix—Yb1—B1xviii | 113.923 (15) |
B1i—Yb1—B1xi | 66.077 (15) | B1ix—Yb1—B1xix | 142.420 (16) |
B1i—Yb1—B1xii | 142.420 (16) | B1ix—Yb1—B1xx | 66.077 (15) |
B1i—Yb1—B1xiii | 66.077 (15) | B1ix—Yb1—B1xxi | 142.420 (16) |
B1i—Yb1—B1xiv | 142.420 (16) | B1ix—Yb1—B1xxii | 66.077 (15) |
B1i—Yb1—B1xv | 113.923 (15) | B1ix—Yb1—B1xxiii | 37.580 (16) |
B1i—Yb1—B1xvi | 37.580 (16) | B1ix—Yb1—B1xxiv | 113.923 (15) |
B1i—Yb1—B1xvii | 78.024 (10) | B1x—Yb1—B1xi | 35.80 (2) |
B1i—Yb1—B1xviii | 113.923 (15) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.976 (10) | B1x—Yb1—B1xiii | 90.00 (2) |
B1i—Yb1—B1xx | 66.077 (15) | B1x—Yb1—B1xiv | 125.80 (2) |
B1i—Yb1—B1xxi | 78.024 (10) | B1x—Yb1—B1xv | 90.00 (2) |
B1i—Yb1—B1xxii | 113.923 (15) | B1x—Yb1—B1xvi | 54.20 (2) |
B1i—Yb1—B1xxiii | 101.976 (10) | B1x—Yb1—B1xvii | 113.923 (15) |
B1i—Yb1—B1xxiv | 66.077 (15) | B1x—Yb1—B1xviii | 78.024 (10) |
B1ii—Yb1—B1iii | 35.80 (2) | B1x—Yb1—B1xix | 66.077 (15) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.976 (10) |
B1ii—Yb1—B1v | 90.00 (2) | B1x—Yb1—B1xxi | 66.077 (15) |
B1ii—Yb1—B1vi | 125.80 (2) | B1x—Yb1—B1xxii | 101.976 (10) |
B1ii—Yb1—B1vii | 90.00 (2) | B1x—Yb1—B1xxiii | 113.923 (15) |
B1ii—Yb1—B1viii | 54.20 (2) | B1x—Yb1—B1xxiv | 78.024 (10) |
B1ii—Yb1—B1ix | 78.024 (10) | B1xi—Yb1—B1xii | 144.20 (2) |
B1ii—Yb1—B1x | 113.923 (15) | B1xi—Yb1—B1xiii | 125.80 (2) |
B1ii—Yb1—B1xi | 101.976 (10) | B1xi—Yb1—B1xiv | 90.00 (2) |
B1ii—Yb1—B1xii | 66.077 (15) | B1xi—Yb1—B1xv | 54.20 (2) |
B1ii—Yb1—B1xiii | 101.976 (10) | B1xi—Yb1—B1xvi | 90.00 (2) |
B1ii—Yb1—B1xiv | 66.077 (15) | B1xi—Yb1—B1xvii | 142.420 (16) |
B1ii—Yb1—B1xv | 78.024 (10) | B1xi—Yb1—B1xviii | 66.077 (15) |
B1ii—Yb1—B1xvi | 113.923 (15) | B1xi—Yb1—B1xix | 37.580 (16) |
B1ii—Yb1—B1xvii | 113.923 (15) | B1xi—Yb1—B1xx | 113.923 (15) |
B1ii—Yb1—B1xviii | 37.580 (16) | B1xi—Yb1—B1xxi | 37.580 (16) |
B1ii—Yb1—B1xix | 66.077 (15) | B1xi—Yb1—B1xxii | 113.923 (15) |
B1ii—Yb1—B1xx | 142.420 (16) | B1xi—Yb1—B1xxiii | 142.420 (16) |
B1ii—Yb1—B1xxi | 113.923 (15) | B1xi—Yb1—B1xxiv | 66.077 (15) |
B1ii—Yb1—B1xxii | 37.580 (16) | B1xii—Yb1—B1xiii | 90.00 (2) |
B1ii—Yb1—B1xxiii | 66.077 (15) | B1xii—Yb1—B1xiv | 54.20 (2) |
B1ii—Yb1—B1xxiv | 142.420 (16) | B1xii—Yb1—B1xv | 90.00 (2) |
B1iii—Yb1—B1iv | 144.20 (2) | B1xii—Yb1—B1xvi | 125.80 (2) |
B1iii—Yb1—B1v | 125.80 (2) | B1xii—Yb1—B1xvii | 66.077 (15) |
B1iii—Yb1—B1vi | 90.00 (2) | B1xii—Yb1—B1xviii | 101.976 (10) |
B1iii—Yb1—B1vii | 54.20 (2) | B1xii—Yb1—B1xix | 113.923 (15) |
B1iii—Yb1—B1viii | 90.00 (2) | B1xii—Yb1—B1xx | 78.024 (10) |
B1iii—Yb1—B1ix | 66.077 (15) | B1xii—Yb1—B1xxi | 113.923 (15) |
B1iii—Yb1—B1x | 142.420 (16) | B1xii—Yb1—B1xxii | 78.024 (10) |
B1iii—Yb1—B1xi | 113.923 (15) | B1xii—Yb1—B1xxiii | 66.077 (15) |
B1iii—Yb1—B1xii | 37.580 (16) | B1xii—Yb1—B1xxiv | 101.976 (10) |
B1iii—Yb1—B1xiii | 113.923 (15) | B1xiii—Yb1—B1xiv | 144.20 (2) |
B1iii—Yb1—B1xiv | 37.580 (16) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.077 (15) | B1xiii—Yb1—B1xvi | 35.80 (2) |
B1iii—Yb1—B1xvi | 142.420 (16) | B1xiii—Yb1—B1xvii | 37.580 (16) |
B1iii—Yb1—B1xvii | 101.976 (10) | B1xiii—Yb1—B1xviii | 113.923 (15) |
B1iii—Yb1—B1xviii | 66.077 (15) | B1xiii—Yb1—B1xix | 142.420 (16) |
B1iii—Yb1—B1xix | 78.024 (10) | B1xiii—Yb1—B1xx | 66.077 (15) |
B1iii—Yb1—B1xx | 113.923 (15) | B1xiii—Yb1—B1xxi | 142.420 (16) |
B1iii—Yb1—B1xxi | 101.976 (10) | B1xiii—Yb1—B1xxii | 66.077 (15) |
B1iii—Yb1—B1xxii | 66.077 (15) | B1xiii—Yb1—B1xxiii | 37.580 (16) |
B1iii—Yb1—B1xxiii | 78.024 (10) | B1xiii—Yb1—B1xxiv | 113.923 (15) |
B1iii—Yb1—B1xxiv | 113.923 (15) | B1xiv—Yb1—B1xv | 35.80 (2) |
B1iv—Yb1—B1v | 90.00 (2) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.20 (2) | B1xiv—Yb1—B1xvii | 113.923 (15) |
B1iv—Yb1—B1vii | 90.00 (2) | B1xiv—Yb1—B1xviii | 78.024 (10) |
B1iv—Yb1—B1viii | 125.80 (2) | B1xiv—Yb1—B1xix | 66.077 (15) |
B1iv—Yb1—B1ix | 101.976 (10) | B1xiv—Yb1—B1xx | 101.976 (10) |
B1iv—Yb1—B1x | 66.077 (15) | B1xiv—Yb1—B1xxi | 66.077 (15) |
B1iv—Yb1—B1xi | 78.024 (10) | B1xiv—Yb1—B1xxii | 101.976 (10) |
B1iv—Yb1—B1xii | 113.923 (15) | B1xiv—Yb1—B1xxiii | 113.923 (15) |
B1iv—Yb1—B1xiii | 78.024 (10) | B1xiv—Yb1—B1xxiv | 78.024 (10) |
B1iv—Yb1—B1xiv | 113.923 (15) | B1xv—Yb1—B1xvi | 144.20 (2) |
B1iv—Yb1—B1xv | 101.976 (10) | B1xv—Yb1—B1xvii | 142.420 (16) |
B1iv—Yb1—B1xvi | 66.077 (15) | B1xv—Yb1—B1xviii | 66.077 (15) |
B1iv—Yb1—B1xvii | 66.077 (15) | B1xv—Yb1—B1xix | 37.580 (16) |
B1iv—Yb1—B1xviii | 142.420 (16) | B1xv—Yb1—B1xx | 113.923 (15) |
B1iv—Yb1—B1xix | 113.923 (15) | B1xv—Yb1—B1xxi | 37.580 (16) |
B1iv—Yb1—B1xx | 37.580 (16) | B1xv—Yb1—B1xxii | 113.923 (15) |
B1iv—Yb1—B1xxi | 66.077 (15) | B1xv—Yb1—B1xxiii | 142.420 (16) |
B1iv—Yb1—B1xxii | 142.420 (16) | B1xv—Yb1—B1xxiv | 66.077 (15) |
B1iv—Yb1—B1xxiii | 113.923 (15) | B1xvi—Yb1—B1xvii | 66.077 (15) |
B1iv—Yb1—B1xxiv | 37.580 (16) | B1xvi—Yb1—B1xviii | 101.976 (10) |
B1v—Yb1—B1vi | 144.20 (2) | B1xvi—Yb1—B1xix | 113.923 (15) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.024 (10) |
B1v—Yb1—B1viii | 35.80 (2) | B1xvi—Yb1—B1xxi | 113.923 (15) |
B1v—Yb1—B1ix | 113.923 (15) | B1xvi—Yb1—B1xxii | 78.024 (10) |
B1v—Yb1—B1x | 37.580 (16) | B1xvi—Yb1—B1xxiii | 66.077 (15) |
B1v—Yb1—B1xi | 66.077 (15) | B1xvi—Yb1—B1xxiv | 101.976 (10) |
B1v—Yb1—B1xii | 142.420 (16) | B1xvii—Yb1—B1xviii | 144.20 (2) |
B1v—Yb1—B1xiii | 66.077 (15) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.420 (16) | B1xvii—Yb1—B1xx | 35.80 (2) |
B1v—Yb1—B1xv | 113.923 (15) | B1xvii—Yb1—B1xxi | 125.80 (2) |
B1v—Yb1—B1xvi | 37.580 (16) | B1xvii—Yb1—B1xxii | 90.00 (2) |
B1v—Yb1—B1xvii | 101.976 (10) | B1xvii—Yb1—B1xxiii | 54.20 (2) |
B1v—Yb1—B1xviii | 66.077 (15) | B1xvii—Yb1—B1xxiv | 90.00 (2) |
B1v—Yb1—B1xix | 78.024 (10) | B1xviii—Yb1—B1xix | 35.80 (2) |
B1v—Yb1—B1xx | 113.923 (15) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.976 (10) | B1xviii—Yb1—B1xxi | 90.00 (2) |
B1v—Yb1—B1xxii | 66.077 (15) | B1xviii—Yb1—B1xxii | 54.20 (2) |
B1v—Yb1—B1xxiii | 78.024 (10) | B1xviii—Yb1—B1xxiii | 90.00 (2) |
B1v—Yb1—B1xxiv | 113.923 (15) | B1xviii—Yb1—B1xxiv | 125.80 (2) |
B1vi—Yb1—B1vii | 35.80 (2) | B1xix—Yb1—B1xx | 144.20 (2) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.20 (2) |
B1vi—Yb1—B1ix | 78.024 (10) | B1xix—Yb1—B1xxii | 90.00 (2) |
B1vi—Yb1—B1x | 113.923 (15) | B1xix—Yb1—B1xxiii | 125.80 (2) |
B1vi—Yb1—B1xi | 101.976 (10) | B1xix—Yb1—B1xxiv | 90.00 (2) |
B1vi—Yb1—B1xii | 66.077 (15) | B1xx—Yb1—B1xxi | 90.00 (2) |
B1vi—Yb1—B1xiii | 101.976 (10) | B1xx—Yb1—B1xxii | 125.80 (2) |
B1vi—Yb1—B1xiv | 66.077 (15) | B1xx—Yb1—B1xxiii | 90.00 (2) |
B1vi—Yb1—B1xv | 78.024 (10) | B1xx—Yb1—B1xxiv | 54.20 (2) |
B1vi—Yb1—B1xvi | 113.923 (15) | B1xxi—Yb1—B1xxii | 144.20 (2) |
B1vi—Yb1—B1xvii | 66.077 (15) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.420 (16) | B1xxi—Yb1—B1xxiv | 35.80 (2) |
B1vi—Yb1—B1xix | 113.923 (15) | B1xxii—Yb1—B1xxiii | 35.80 (2) |
B1vi—Yb1—B1xx | 37.580 (16) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.077 (15) | B1xxiii—Yb1—B1xxiv | 144.20 (2) |
B1vi—Yb1—B1xxii | 142.420 (16) | Yb1xxx—B1—Yb1xxxi | 144.20 (3) |
B1vi—Yb1—B1xxiii | 113.923 (15) | Yb1xxx—B1—B1xxv | 72.10 (4) |
B1vi—Yb1—B1xxiv | 37.580 (16) | Yb1xxx—B1—B1xxvi | 62.90 (3) |
B1vii—Yb1—B1viii | 144.20 (2) | Yb1xxx—B1—B1xxvii | 152.90 (4) |
B1vii—Yb1—B1ix | 66.077 (15) | Yb1xxx—B1—B1xxviii | 71.21 (4) |
B1vii—Yb1—B1x | 142.420 (16) | Yb1xxx—B1—B1xv | 71.21 (4) |
B1vii—Yb1—B1xi | 113.923 (15) | Yb1xxx—B1—B1xxix | 129.01 (3) |
B1vii—Yb1—B1xii | 37.580 (16) | Yb1xxx—B1—B1xxi | 129.01 (3) |
B1vii—Yb1—B1xiii | 113.923 (15) | Yb1xxxi—B1—B1xxv | 72.10 (4) |
B1vii—Yb1—B1xiv | 37.580 (16) | Yb1xxxi—B1—B1xxvi | 152.90 (4) |
B1vii—Yb1—B1xv | 66.077 (15) | Yb1xxxi—B1—B1xxvii | 62.90 (3) |
B1vii—Yb1—B1xvi | 142.420 (16) | Yb1xxxi—B1—B1xxviii | 129.01 (3) |
B1vii—Yb1—B1xvii | 78.024 (10) | Yb1xxxi—B1—B1xv | 129.01 (3) |
B1vii—Yb1—B1xviii | 113.923 (15) | Yb1xxxi—B1—B1xxix | 71.21 (4) |
B1vii—Yb1—B1xix | 101.976 (10) | Yb1xxxi—B1—B1xxi | 71.21 (4) |
B1vii—Yb1—B1xx | 66.077 (15) | B1xxv—B1—B1xxvi | 135.00 (5) |
B1vii—Yb1—B1xxi | 78.024 (10) | B1xxv—B1—B1xxvii | 135.00 (5) |
B1vii—Yb1—B1xxii | 113.923 (15) | B1xxv—B1—B1xxviii | 120.00 (4) |
B1vii—Yb1—B1xxiii | 101.976 (10) | B1xxv—B1—B1xv | 120.00 (4) |
B1vii—Yb1—B1xxiv | 66.077 (15) | B1xxv—B1—B1xxix | 120.00 (4) |
B1viii—Yb1—B1ix | 101.976 (10) | B1xxv—B1—B1xxi | 120.00 (4) |
B1viii—Yb1—B1x | 66.077 (15) | B1xxvi—B1—B1xxvii | 90.00 (4) |
B1viii—Yb1—B1xi | 78.024 (10) | B1xxvi—B1—B1xxviii | 45.00 (3) |
B1viii—Yb1—B1xii | 113.923 (15) | B1xxvi—B1—B1xv | 45.00 (3) |
B1viii—Yb1—B1xiii | 78.024 (10) | B1xxvi—B1—B1xxix | 90.00 (4) |
B1viii—Yb1—B1xiv | 113.923 (15) | B1xxvi—B1—B1xxi | 90.00 (4) |
B1viii—Yb1—B1xv | 101.976 (10) | B1xxvii—B1—B1xxviii | 90.00 (4) |
B1viii—Yb1—B1xvi | 66.077 (15) | B1xxvii—B1—B1xv | 90.00 (4) |
B1viii—Yb1—B1xvii | 113.923 (15) | B1xxvii—B1—B1xxix | 45.00 (3) |
B1viii—Yb1—B1xviii | 37.580 (16) | B1xxvii—B1—B1xxi | 45.00 (3) |
B1viii—Yb1—B1xix | 66.077 (15) | B1xxviii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xx | 142.420 (16) | B1xxviii—B1—B1xxix | 60.00 (4) |
B1viii—Yb1—B1xxi | 113.923 (15) | B1xxviii—B1—B1xxi | 120.00 (6) |
B1viii—Yb1—B1xxii | 37.580 (16) | B1xv—B1—B1xxix | 120.00 (6) |
B1viii—Yb1—B1xxiii | 66.077 (15) | B1xv—B1—B1xxi | 60.00 (4) |
B1viii—Yb1—B1xxiv | 142.420 (16) | B1xxix—B1—B1xxi | 90.00 (5) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
Crystal data top
B12Yb | Dx = 4.842 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7464 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.8° |
a = 7.46080 (3) Å | µ = 22.33 mm−1 |
V = 415.29 (1) Å3 | T = 200 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.30 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.043 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.3°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→19 |
Tmin = 0.019, Tmax = 0.221 | l = −20→20 |
10670 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.012 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000225F2) |
wR(F2) = 0.016 | (Δ/σ)max = 0.003 |
S = 1.08 | Δρmax = 1.44 e Å−3 |
267 reflections | Δρmin = −1.56 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 9100 (300) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00211 (3) | |
B1 | 0.16924 (13) | 0.16924 (13) | 0.5 | 0.00396 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00211 (4) | 0.00211 (4) | 0.00211 (4) | 0 | 0 | 0 |
B1 | 0.00429 (17) | 0.00429 (17) | 0.0033 (3) | −0.0011 (2) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7720 (9) | Yb1—B1xvii | 2.7720 (9) |
Yb1—B1ii | 2.7720 (9) | Yb1—B1xviii | 2.7720 (9) |
Yb1—B1iii | 2.7720 (9) | Yb1—B1xix | 2.7720 (9) |
Yb1—B1iv | 2.7720 (9) | Yb1—B1xx | 2.7720 (9) |
Yb1—B1v | 2.7720 (9) | Yb1—B1xxi | 2.7720 (9) |
Yb1—B1vi | 2.7720 (9) | Yb1—B1xxii | 2.7720 (9) |
Yb1—B1vii | 2.7720 (9) | Yb1—B1xxiii | 2.7720 (9) |
Yb1—B1viii | 2.7720 (9) | Yb1—B1xxiv | 2.7720 (9) |
Yb1—B1ix | 2.7720 (9) | B1—B1xxv | 1.7043 (13) |
Yb1—B1x | 2.7720 (9) | B1—B1xxvi | 2.5253 (13) |
Yb1—B1xi | 2.7720 (9) | B1—B1xxvii | 2.5253 (13) |
Yb1—B1xii | 2.7720 (9) | B1—B1xxviii | 1.7856 (9) |
Yb1—B1xiii | 2.7720 (9) | B1—B1xv | 1.7856 (9) |
Yb1—B1xiv | 2.7720 (9) | B1—B1xxix | 1.7856 (9) |
Yb1—B1xv | 2.7720 (9) | B1—B1xxi | 1.7856 (9) |
Yb1—B1xvi | 2.7720 (9) | | |
| | | |
B1i—Yb1—B1ii | 144.19 (3) | B1ix—Yb1—B1x | 144.19 (3) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.81 (3) | B1ix—Yb1—B1xii | 35.81 (3) |
B1i—Yb1—B1v | 54.19 (3) | B1ix—Yb1—B1xiii | 54.19 (3) |
B1i—Yb1—B1vi | 90.00 (3) | B1ix—Yb1—B1xiv | 90.00 (3) |
B1i—Yb1—B1vii | 125.81 (3) | B1ix—Yb1—B1xv | 125.81 (3) |
B1i—Yb1—B1viii | 90.00 (3) | B1ix—Yb1—B1xvi | 90.00 (3) |
B1i—Yb1—B1ix | 113.922 (17) | B1ix—Yb1—B1xvii | 37.577 (18) |
B1i—Yb1—B1x | 37.577 (18) | B1ix—Yb1—B1xviii | 113.922 (17) |
B1i—Yb1—B1xi | 66.078 (17) | B1ix—Yb1—B1xix | 142.423 (18) |
B1i—Yb1—B1xii | 142.423 (18) | B1ix—Yb1—B1xx | 66.078 (17) |
B1i—Yb1—B1xiii | 66.078 (17) | B1ix—Yb1—B1xxi | 142.423 (18) |
B1i—Yb1—B1xiv | 142.423 (18) | B1ix—Yb1—B1xxii | 66.078 (17) |
B1i—Yb1—B1xv | 113.922 (17) | B1ix—Yb1—B1xxiii | 37.577 (18) |
B1i—Yb1—B1xvi | 37.577 (18) | B1ix—Yb1—B1xxiv | 113.922 (17) |
B1i—Yb1—B1xvii | 78.026 (11) | B1x—Yb1—B1xi | 35.81 (3) |
B1i—Yb1—B1xviii | 113.922 (17) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.974 (11) | B1x—Yb1—B1xiii | 90.00 (3) |
B1i—Yb1—B1xx | 66.078 (17) | B1x—Yb1—B1xiv | 125.81 (3) |
B1i—Yb1—B1xxi | 78.026 (11) | B1x—Yb1—B1xv | 90.00 (3) |
B1i—Yb1—B1xxii | 113.922 (17) | B1x—Yb1—B1xvi | 54.19 (3) |
B1i—Yb1—B1xxiii | 101.974 (11) | B1x—Yb1—B1xvii | 113.922 (17) |
B1i—Yb1—B1xxiv | 66.078 (17) | B1x—Yb1—B1xviii | 78.026 (11) |
B1ii—Yb1—B1iii | 35.81 (3) | B1x—Yb1—B1xix | 66.078 (17) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.974 (11) |
B1ii—Yb1—B1v | 90.00 (3) | B1x—Yb1—B1xxi | 66.078 (17) |
B1ii—Yb1—B1vi | 125.81 (3) | B1x—Yb1—B1xxii | 101.974 (11) |
B1ii—Yb1—B1vii | 90.00 (3) | B1x—Yb1—B1xxiii | 113.922 (17) |
B1ii—Yb1—B1viii | 54.19 (3) | B1x—Yb1—B1xxiv | 78.026 (11) |
B1ii—Yb1—B1ix | 78.026 (11) | B1xi—Yb1—B1xii | 144.19 (3) |
B1ii—Yb1—B1x | 113.922 (17) | B1xi—Yb1—B1xiii | 125.81 (3) |
B1ii—Yb1—B1xi | 101.974 (11) | B1xi—Yb1—B1xiv | 90.00 (3) |
B1ii—Yb1—B1xii | 66.078 (17) | B1xi—Yb1—B1xv | 54.19 (3) |
B1ii—Yb1—B1xiii | 101.974 (11) | B1xi—Yb1—B1xvi | 90.00 (3) |
B1ii—Yb1—B1xiv | 66.078 (17) | B1xi—Yb1—B1xvii | 142.423 (18) |
B1ii—Yb1—B1xv | 78.026 (11) | B1xi—Yb1—B1xviii | 66.078 (17) |
B1ii—Yb1—B1xvi | 113.922 (17) | B1xi—Yb1—B1xix | 37.577 (18) |
B1ii—Yb1—B1xvii | 113.922 (17) | B1xi—Yb1—B1xx | 113.922 (17) |
B1ii—Yb1—B1xviii | 37.577 (18) | B1xi—Yb1—B1xxi | 37.577 (18) |
B1ii—Yb1—B1xix | 66.078 (17) | B1xi—Yb1—B1xxii | 113.922 (17) |
B1ii—Yb1—B1xx | 142.423 (18) | B1xi—Yb1—B1xxiii | 142.423 (18) |
B1ii—Yb1—B1xxi | 113.922 (17) | B1xi—Yb1—B1xxiv | 66.078 (17) |
B1ii—Yb1—B1xxii | 37.577 (18) | B1xii—Yb1—B1xiii | 90.00 (3) |
B1ii—Yb1—B1xxiii | 66.078 (17) | B1xii—Yb1—B1xiv | 54.19 (3) |
B1ii—Yb1—B1xxiv | 142.423 (18) | B1xii—Yb1—B1xv | 90.00 (3) |
B1iii—Yb1—B1iv | 144.19 (3) | B1xii—Yb1—B1xvi | 125.81 (3) |
B1iii—Yb1—B1v | 125.81 (3) | B1xii—Yb1—B1xvii | 66.078 (17) |
B1iii—Yb1—B1vi | 90.00 (3) | B1xii—Yb1—B1xviii | 101.974 (11) |
B1iii—Yb1—B1vii | 54.19 (3) | B1xii—Yb1—B1xix | 113.922 (17) |
B1iii—Yb1—B1viii | 90.00 (3) | B1xii—Yb1—B1xx | 78.026 (11) |
B1iii—Yb1—B1ix | 66.078 (17) | B1xii—Yb1—B1xxi | 113.922 (17) |
B1iii—Yb1—B1x | 142.423 (18) | B1xii—Yb1—B1xxii | 78.026 (11) |
B1iii—Yb1—B1xi | 113.922 (17) | B1xii—Yb1—B1xxiii | 66.078 (17) |
B1iii—Yb1—B1xii | 37.577 (18) | B1xii—Yb1—B1xxiv | 101.974 (11) |
B1iii—Yb1—B1xiii | 113.922 (17) | B1xiii—Yb1—B1xiv | 144.19 (3) |
B1iii—Yb1—B1xiv | 37.577 (18) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.078 (17) | B1xiii—Yb1—B1xvi | 35.81 (3) |
B1iii—Yb1—B1xvi | 142.423 (18) | B1xiii—Yb1—B1xvii | 37.577 (18) |
B1iii—Yb1—B1xvii | 101.974 (11) | B1xiii—Yb1—B1xviii | 113.922 (17) |
B1iii—Yb1—B1xviii | 66.078 (17) | B1xiii—Yb1—B1xix | 142.423 (18) |
B1iii—Yb1—B1xix | 78.026 (11) | B1xiii—Yb1—B1xx | 66.078 (17) |
B1iii—Yb1—B1xx | 113.922 (17) | B1xiii—Yb1—B1xxi | 142.423 (18) |
B1iii—Yb1—B1xxi | 101.974 (11) | B1xiii—Yb1—B1xxii | 66.078 (17) |
B1iii—Yb1—B1xxii | 66.078 (17) | B1xiii—Yb1—B1xxiii | 37.577 (18) |
B1iii—Yb1—B1xxiii | 78.026 (11) | B1xiii—Yb1—B1xxiv | 113.922 (17) |
B1iii—Yb1—B1xxiv | 113.922 (17) | B1xiv—Yb1—B1xv | 35.81 (3) |
B1iv—Yb1—B1v | 90.00 (3) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.19 (3) | B1xiv—Yb1—B1xvii | 113.922 (17) |
B1iv—Yb1—B1vii | 90.00 (3) | B1xiv—Yb1—B1xviii | 78.026 (11) |
B1iv—Yb1—B1viii | 125.81 (3) | B1xiv—Yb1—B1xix | 66.078 (17) |
B1iv—Yb1—B1ix | 101.974 (11) | B1xiv—Yb1—B1xx | 101.974 (11) |
B1iv—Yb1—B1x | 66.078 (17) | B1xiv—Yb1—B1xxi | 66.078 (17) |
B1iv—Yb1—B1xi | 78.026 (11) | B1xiv—Yb1—B1xxii | 101.974 (11) |
B1iv—Yb1—B1xii | 113.922 (17) | B1xiv—Yb1—B1xxiii | 113.922 (17) |
B1iv—Yb1—B1xiii | 78.026 (11) | B1xiv—Yb1—B1xxiv | 78.026 (11) |
B1iv—Yb1—B1xiv | 113.922 (17) | B1xv—Yb1—B1xvi | 144.19 (3) |
B1iv—Yb1—B1xv | 101.974 (11) | B1xv—Yb1—B1xvii | 142.423 (18) |
B1iv—Yb1—B1xvi | 66.078 (17) | B1xv—Yb1—B1xviii | 66.078 (17) |
B1iv—Yb1—B1xvii | 66.078 (17) | B1xv—Yb1—B1xix | 37.577 (18) |
B1iv—Yb1—B1xviii | 142.423 (18) | B1xv—Yb1—B1xx | 113.922 (17) |
B1iv—Yb1—B1xix | 113.922 (17) | B1xv—Yb1—B1xxi | 37.577 (18) |
B1iv—Yb1—B1xx | 37.577 (18) | B1xv—Yb1—B1xxii | 113.922 (17) |
B1iv—Yb1—B1xxi | 66.078 (17) | B1xv—Yb1—B1xxiii | 142.423 (18) |
B1iv—Yb1—B1xxii | 142.423 (18) | B1xv—Yb1—B1xxiv | 66.078 (17) |
B1iv—Yb1—B1xxiii | 113.922 (17) | B1xvi—Yb1—B1xvii | 66.078 (17) |
B1iv—Yb1—B1xxiv | 37.577 (18) | B1xvi—Yb1—B1xviii | 101.974 (11) |
B1v—Yb1—B1vi | 144.19 (3) | B1xvi—Yb1—B1xix | 113.922 (17) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.026 (11) |
B1v—Yb1—B1viii | 35.81 (3) | B1xvi—Yb1—B1xxi | 113.922 (17) |
B1v—Yb1—B1ix | 113.922 (17) | B1xvi—Yb1—B1xxii | 78.026 (11) |
B1v—Yb1—B1x | 37.577 (18) | B1xvi—Yb1—B1xxiii | 66.078 (17) |
B1v—Yb1—B1xi | 66.078 (17) | B1xvi—Yb1—B1xxiv | 101.974 (11) |
B1v—Yb1—B1xii | 142.423 (18) | B1xvii—Yb1—B1xviii | 144.19 (3) |
B1v—Yb1—B1xiii | 66.078 (17) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.423 (18) | B1xvii—Yb1—B1xx | 35.81 (3) |
B1v—Yb1—B1xv | 113.922 (17) | B1xvii—Yb1—B1xxi | 125.81 (3) |
B1v—Yb1—B1xvi | 37.577 (18) | B1xvii—Yb1—B1xxii | 90.00 (3) |
B1v—Yb1—B1xvii | 101.974 (11) | B1xvii—Yb1—B1xxiii | 54.19 (3) |
B1v—Yb1—B1xviii | 66.078 (17) | B1xvii—Yb1—B1xxiv | 90.00 (3) |
B1v—Yb1—B1xix | 78.026 (11) | B1xviii—Yb1—B1xix | 35.81 (3) |
B1v—Yb1—B1xx | 113.922 (17) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.974 (11) | B1xviii—Yb1—B1xxi | 90.00 (3) |
B1v—Yb1—B1xxii | 66.078 (17) | B1xviii—Yb1—B1xxii | 54.19 (3) |
B1v—Yb1—B1xxiii | 78.026 (11) | B1xviii—Yb1—B1xxiii | 90.00 (3) |
B1v—Yb1—B1xxiv | 113.922 (17) | B1xviii—Yb1—B1xxiv | 125.81 (3) |
B1vi—Yb1—B1vii | 35.81 (3) | B1xix—Yb1—B1xx | 144.19 (3) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.19 (3) |
B1vi—Yb1—B1ix | 78.026 (11) | B1xix—Yb1—B1xxii | 90.00 (3) |
B1vi—Yb1—B1x | 113.922 (17) | B1xix—Yb1—B1xxiii | 125.81 (3) |
B1vi—Yb1—B1xi | 101.974 (11) | B1xix—Yb1—B1xxiv | 90.00 (3) |
B1vi—Yb1—B1xii | 66.078 (17) | B1xx—Yb1—B1xxi | 90.00 (3) |
B1vi—Yb1—B1xiii | 101.974 (11) | B1xx—Yb1—B1xxii | 125.81 (3) |
B1vi—Yb1—B1xiv | 66.078 (17) | B1xx—Yb1—B1xxiii | 90.00 (3) |
B1vi—Yb1—B1xv | 78.026 (11) | B1xx—Yb1—B1xxiv | 54.19 (3) |
B1vi—Yb1—B1xvi | 113.922 (17) | B1xxi—Yb1—B1xxii | 144.19 (3) |
B1vi—Yb1—B1xvii | 66.078 (17) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.423 (18) | B1xxi—Yb1—B1xxiv | 35.81 (3) |
B1vi—Yb1—B1xix | 113.922 (17) | B1xxii—Yb1—B1xxiii | 35.81 (3) |
B1vi—Yb1—B1xx | 37.577 (18) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.078 (17) | B1xxiii—Yb1—B1xxiv | 144.19 (3) |
B1vi—Yb1—B1xxii | 142.423 (18) | Yb1xxx—B1—Yb1xxxi | 144.19 (4) |
B1vi—Yb1—B1xxiii | 113.922 (17) | Yb1xxx—B1—B1xxv | 72.10 (4) |
B1vi—Yb1—B1xxiv | 37.577 (18) | Yb1xxx—B1—B1xxvi | 62.90 (3) |
B1vii—Yb1—B1viii | 144.19 (3) | Yb1xxx—B1—B1xxvii | 152.90 (5) |
B1vii—Yb1—B1ix | 66.078 (17) | Yb1xxx—B1—B1xxviii | 71.21 (4) |
B1vii—Yb1—B1x | 142.423 (18) | Yb1xxx—B1—B1xv | 71.21 (4) |
B1vii—Yb1—B1xi | 113.922 (17) | Yb1xxx—B1—B1xxix | 129.01 (4) |
B1vii—Yb1—B1xii | 37.577 (18) | Yb1xxx—B1—B1xxi | 129.01 (4) |
B1vii—Yb1—B1xiii | 113.922 (17) | Yb1xxxi—B1—B1xxv | 72.10 (4) |
B1vii—Yb1—B1xiv | 37.577 (18) | Yb1xxxi—B1—B1xxvi | 152.90 (5) |
B1vii—Yb1—B1xv | 66.078 (17) | Yb1xxxi—B1—B1xxvii | 62.90 (3) |
B1vii—Yb1—B1xvi | 142.423 (18) | Yb1xxxi—B1—B1xxviii | 129.01 (4) |
B1vii—Yb1—B1xvii | 78.026 (11) | Yb1xxxi—B1—B1xv | 129.01 (4) |
B1vii—Yb1—B1xviii | 113.922 (17) | Yb1xxxi—B1—B1xxix | 71.21 (4) |
B1vii—Yb1—B1xix | 101.974 (11) | Yb1xxxi—B1—B1xxi | 71.21 (4) |
B1vii—Yb1—B1xx | 66.078 (17) | B1xxv—B1—B1xxvi | 135.00 (6) |
B1vii—Yb1—B1xxi | 78.026 (11) | B1xxv—B1—B1xxvii | 135.00 (6) |
B1vii—Yb1—B1xxii | 113.922 (17) | B1xxv—B1—B1xxviii | 120.00 (5) |
B1vii—Yb1—B1xxiii | 101.974 (11) | B1xxv—B1—B1xv | 120.00 (5) |
B1vii—Yb1—B1xxiv | 66.078 (17) | B1xxv—B1—B1xxix | 120.00 (5) |
B1viii—Yb1—B1ix | 101.974 (11) | B1xxv—B1—B1xxi | 120.00 (5) |
B1viii—Yb1—B1x | 66.078 (17) | B1xxvi—B1—B1xxvii | 90.00 (4) |
B1viii—Yb1—B1xi | 78.026 (11) | B1xxvi—B1—B1xxviii | 45.00 (3) |
B1viii—Yb1—B1xii | 113.922 (17) | B1xxvi—B1—B1xv | 45.00 (3) |
B1viii—Yb1—B1xiii | 78.026 (11) | B1xxvi—B1—B1xxix | 90.00 (5) |
B1viii—Yb1—B1xiv | 113.922 (17) | B1xxvi—B1—B1xxi | 90.00 (5) |
B1viii—Yb1—B1xv | 101.974 (11) | B1xxvii—B1—B1xxviii | 90.00 (5) |
B1viii—Yb1—B1xvi | 66.078 (17) | B1xxvii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xvii | 113.922 (17) | B1xxvii—B1—B1xxix | 45.00 (3) |
B1viii—Yb1—B1xviii | 37.577 (18) | B1xxvii—B1—B1xxi | 45.00 (3) |
B1viii—Yb1—B1xix | 66.078 (17) | B1xxviii—B1—B1xv | 90.00 (5) |
B1viii—Yb1—B1xx | 142.423 (18) | B1xxviii—B1—B1xxix | 60.00 (4) |
B1viii—Yb1—B1xxi | 113.922 (17) | B1xxviii—B1—B1xxi | 120.00 (7) |
B1viii—Yb1—B1xxii | 37.577 (18) | B1xv—B1—B1xxix | 120.00 (7) |
B1viii—Yb1—B1xxiii | 66.078 (17) | B1xv—B1—B1xxi | 60.00 (4) |
B1viii—Yb1—B1xxiv | 142.423 (18) | B1xxix—B1—B1xxi | 90.00 (5) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
Crystal data top
B12Yb | Dx = 4.838 Mg m−3 |
Mr = 302.8 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Fm3m | Cell parameters from 7531 reflections |
Hall symbol: -F 4 2 3 | θ = 4.7–73.7° |
a = 7.4629 (1) Å | µ = 22.35 mm−1 |
V = 415.65 (1) Å3 | T = 293 K |
Z = 4 | Plate, black |
F(000) = 520 | 0.39 × 0.29 × 0.11 mm |
Data collection top
Xcalibur, EosS2 with high theta cut diffractometer | 267 independent reflections |
Radiation source: X-ray tube | 267 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.050 |
Detector resolution: 16.1745 pixels mm-1 | θmax = 74.1°, θmin = 4.7° |
ω scans | h = −18→17 |
Absorption correction: analytical CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→19 |
Tmin = 0.019, Tmax = 0.22 | l = −20→20 |
10690 measured reflections | |
Refinement top
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.016 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000529F2) |
wR(F2) = 0.023 | (Δ/σ)max = 0.017 |
S = 1.01 | Δρmax = 2.56 e Å−3 |
267 reflections | Δρmin = −0.81 e Å−3 |
7 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 14800 (800) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Yb1 | 0 | 0 | 0 | 0.00276 (4) | |
B1 | 0.16926 (18) | 0.16926 (18) | 0.5 | 0.00439 (17) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Yb1 | 0.00276 (7) | 0.00276 (7) | 0.00276 (7) | 0 | 0 | 0 |
B1 | 0.0047 (2) | 0.0047 (2) | 0.0038 (4) | −0.0014 (3) | 0 | 0 |
Geometric parameters (Å, º) top
Yb1—B1i | 2.7727 (14) | Yb1—B1xvii | 2.7727 (14) |
Yb1—B1ii | 2.7727 (14) | Yb1—B1xviii | 2.7727 (14) |
Yb1—B1iii | 2.7727 (14) | Yb1—B1xix | 2.7727 (14) |
Yb1—B1iv | 2.7727 (14) | Yb1—B1xx | 2.7727 (14) |
Yb1—B1v | 2.7727 (14) | Yb1—B1xxi | 2.7727 (14) |
Yb1—B1vi | 2.7727 (14) | Yb1—B1xxii | 2.7727 (14) |
Yb1—B1vii | 2.7727 (14) | Yb1—B1xxiii | 2.7727 (14) |
Yb1—B1viii | 2.7727 (14) | Yb1—B1xxiv | 2.7727 (14) |
Yb1—B1ix | 2.7727 (14) | B1—B1xxv | 1.7043 (19) |
Yb1—B1x | 2.7727 (14) | B1—B1xxvi | 2.5263 (19) |
Yb1—B1xi | 2.7727 (14) | B1—B1xxvii | 2.5263 (19) |
Yb1—B1xii | 2.7727 (14) | B1—B1xxviii | 1.7864 (14) |
Yb1—B1xiii | 2.7727 (14) | B1—B1xv | 1.7864 (14) |
Yb1—B1xiv | 2.7727 (14) | B1—B1xxix | 1.7864 (14) |
Yb1—B1xv | 2.7727 (14) | B1—B1xxi | 1.7864 (14) |
Yb1—B1xvi | 2.7727 (14) | | |
| | | |
B1i—Yb1—B1ii | 144.20 (4) | B1ix—Yb1—B1x | 144.20 (4) |
B1i—Yb1—B1iii | 180.0 (5) | B1ix—Yb1—B1xi | 180.0 (5) |
B1i—Yb1—B1iv | 35.80 (4) | B1ix—Yb1—B1xii | 35.80 (4) |
B1i—Yb1—B1v | 54.20 (4) | B1ix—Yb1—B1xiii | 54.20 (4) |
B1i—Yb1—B1vi | 90.00 (4) | B1ix—Yb1—B1xiv | 90.00 (4) |
B1i—Yb1—B1vii | 125.80 (4) | B1ix—Yb1—B1xv | 125.80 (4) |
B1i—Yb1—B1viii | 90.00 (4) | B1ix—Yb1—B1xvi | 90.00 (4) |
B1i—Yb1—B1ix | 113.93 (3) | B1ix—Yb1—B1xvii | 37.58 (3) |
B1i—Yb1—B1x | 37.58 (3) | B1ix—Yb1—B1xviii | 113.93 (3) |
B1i—Yb1—B1xi | 66.07 (3) | B1ix—Yb1—B1xix | 142.42 (3) |
B1i—Yb1—B1xii | 142.42 (3) | B1ix—Yb1—B1xx | 66.07 (3) |
B1i—Yb1—B1xiii | 66.07 (3) | B1ix—Yb1—B1xxi | 142.42 (3) |
B1i—Yb1—B1xiv | 142.42 (3) | B1ix—Yb1—B1xxii | 66.07 (3) |
B1i—Yb1—B1xv | 113.93 (3) | B1ix—Yb1—B1xxiii | 37.58 (3) |
B1i—Yb1—B1xvi | 37.58 (3) | B1ix—Yb1—B1xxiv | 113.93 (3) |
B1i—Yb1—B1xvii | 78.022 (16) | B1x—Yb1—B1xi | 35.80 (4) |
B1i—Yb1—B1xviii | 113.93 (3) | B1x—Yb1—B1xii | 180.0 (5) |
B1i—Yb1—B1xix | 101.978 (16) | B1x—Yb1—B1xiii | 90.00 (4) |
B1i—Yb1—B1xx | 66.07 (3) | B1x—Yb1—B1xiv | 125.80 (4) |
B1i—Yb1—B1xxi | 78.022 (16) | B1x—Yb1—B1xv | 90.00 (4) |
B1i—Yb1—B1xxii | 113.93 (3) | B1x—Yb1—B1xvi | 54.20 (4) |
B1i—Yb1—B1xxiii | 101.978 (16) | B1x—Yb1—B1xvii | 113.93 (3) |
B1i—Yb1—B1xxiv | 66.07 (3) | B1x—Yb1—B1xviii | 78.022 (16) |
B1ii—Yb1—B1iii | 35.80 (4) | B1x—Yb1—B1xix | 66.07 (3) |
B1ii—Yb1—B1iv | 180.0 (5) | B1x—Yb1—B1xx | 101.978 (16) |
B1ii—Yb1—B1v | 90.00 (4) | B1x—Yb1—B1xxi | 66.07 (3) |
B1ii—Yb1—B1vi | 125.80 (4) | B1x—Yb1—B1xxii | 101.978 (16) |
B1ii—Yb1—B1vii | 90.00 (4) | B1x—Yb1—B1xxiii | 113.93 (3) |
B1ii—Yb1—B1viii | 54.20 (4) | B1x—Yb1—B1xxiv | 78.022 (16) |
B1ii—Yb1—B1ix | 78.022 (16) | B1xi—Yb1—B1xii | 144.20 (4) |
B1ii—Yb1—B1x | 113.93 (3) | B1xi—Yb1—B1xiii | 125.80 (4) |
B1ii—Yb1—B1xi | 101.978 (16) | B1xi—Yb1—B1xiv | 90.00 (4) |
B1ii—Yb1—B1xii | 66.07 (3) | B1xi—Yb1—B1xv | 54.20 (4) |
B1ii—Yb1—B1xiii | 101.978 (16) | B1xi—Yb1—B1xvi | 90.00 (4) |
B1ii—Yb1—B1xiv | 66.07 (3) | B1xi—Yb1—B1xvii | 142.42 (3) |
B1ii—Yb1—B1xv | 78.022 (16) | B1xi—Yb1—B1xviii | 66.07 (3) |
B1ii—Yb1—B1xvi | 113.93 (3) | B1xi—Yb1—B1xix | 37.58 (3) |
B1ii—Yb1—B1xvii | 113.93 (3) | B1xi—Yb1—B1xx | 113.93 (3) |
B1ii—Yb1—B1xviii | 37.58 (3) | B1xi—Yb1—B1xxi | 37.58 (3) |
B1ii—Yb1—B1xix | 66.07 (3) | B1xi—Yb1—B1xxii | 113.93 (3) |
B1ii—Yb1—B1xx | 142.42 (3) | B1xi—Yb1—B1xxiii | 142.42 (3) |
B1ii—Yb1—B1xxi | 113.93 (3) | B1xi—Yb1—B1xxiv | 66.07 (3) |
B1ii—Yb1—B1xxii | 37.58 (3) | B1xii—Yb1—B1xiii | 90.00 (4) |
B1ii—Yb1—B1xxiii | 66.07 (3) | B1xii—Yb1—B1xiv | 54.20 (4) |
B1ii—Yb1—B1xxiv | 142.42 (3) | B1xii—Yb1—B1xv | 90.00 (4) |
B1iii—Yb1—B1iv | 144.20 (4) | B1xii—Yb1—B1xvi | 125.80 (4) |
B1iii—Yb1—B1v | 125.80 (4) | B1xii—Yb1—B1xvii | 66.07 (3) |
B1iii—Yb1—B1vi | 90.00 (4) | B1xii—Yb1—B1xviii | 101.978 (16) |
B1iii—Yb1—B1vii | 54.20 (4) | B1xii—Yb1—B1xix | 113.93 (3) |
B1iii—Yb1—B1viii | 90.00 (4) | B1xii—Yb1—B1xx | 78.022 (16) |
B1iii—Yb1—B1ix | 66.07 (3) | B1xii—Yb1—B1xxi | 113.93 (3) |
B1iii—Yb1—B1x | 142.42 (3) | B1xii—Yb1—B1xxii | 78.022 (16) |
B1iii—Yb1—B1xi | 113.93 (3) | B1xii—Yb1—B1xxiii | 66.07 (3) |
B1iii—Yb1—B1xii | 37.58 (3) | B1xii—Yb1—B1xxiv | 101.978 (16) |
B1iii—Yb1—B1xiii | 113.93 (3) | B1xiii—Yb1—B1xiv | 144.20 (4) |
B1iii—Yb1—B1xiv | 37.58 (3) | B1xiii—Yb1—B1xv | 180.0 (5) |
B1iii—Yb1—B1xv | 66.07 (3) | B1xiii—Yb1—B1xvi | 35.80 (4) |
B1iii—Yb1—B1xvi | 142.42 (3) | B1xiii—Yb1—B1xvii | 37.58 (3) |
B1iii—Yb1—B1xvii | 101.978 (16) | B1xiii—Yb1—B1xviii | 113.93 (3) |
B1iii—Yb1—B1xviii | 66.07 (3) | B1xiii—Yb1—B1xix | 142.42 (3) |
B1iii—Yb1—B1xix | 78.022 (16) | B1xiii—Yb1—B1xx | 66.07 (3) |
B1iii—Yb1—B1xx | 113.93 (3) | B1xiii—Yb1—B1xxi | 142.42 (3) |
B1iii—Yb1—B1xxi | 101.978 (16) | B1xiii—Yb1—B1xxii | 66.07 (3) |
B1iii—Yb1—B1xxii | 66.07 (3) | B1xiii—Yb1—B1xxiii | 37.58 (3) |
B1iii—Yb1—B1xxiii | 78.022 (16) | B1xiii—Yb1—B1xxiv | 113.93 (3) |
B1iii—Yb1—B1xxiv | 113.93 (3) | B1xiv—Yb1—B1xv | 35.80 (4) |
B1iv—Yb1—B1v | 90.00 (4) | B1xiv—Yb1—B1xvi | 180.0 (5) |
B1iv—Yb1—B1vi | 54.20 (4) | B1xiv—Yb1—B1xvii | 113.93 (3) |
B1iv—Yb1—B1vii | 90.00 (4) | B1xiv—Yb1—B1xviii | 78.022 (16) |
B1iv—Yb1—B1viii | 125.80 (4) | B1xiv—Yb1—B1xix | 66.07 (3) |
B1iv—Yb1—B1ix | 101.978 (16) | B1xiv—Yb1—B1xx | 101.978 (16) |
B1iv—Yb1—B1x | 66.07 (3) | B1xiv—Yb1—B1xxi | 66.07 (3) |
B1iv—Yb1—B1xi | 78.022 (16) | B1xiv—Yb1—B1xxii | 101.978 (16) |
B1iv—Yb1—B1xii | 113.93 (3) | B1xiv—Yb1—B1xxiii | 113.93 (3) |
B1iv—Yb1—B1xiii | 78.022 (16) | B1xiv—Yb1—B1xxiv | 78.022 (16) |
B1iv—Yb1—B1xiv | 113.93 (3) | B1xv—Yb1—B1xvi | 144.20 (4) |
B1iv—Yb1—B1xv | 101.978 (16) | B1xv—Yb1—B1xvii | 142.42 (3) |
B1iv—Yb1—B1xvi | 66.07 (3) | B1xv—Yb1—B1xviii | 66.07 (3) |
B1iv—Yb1—B1xvii | 66.07 (3) | B1xv—Yb1—B1xix | 37.58 (3) |
B1iv—Yb1—B1xviii | 142.42 (3) | B1xv—Yb1—B1xx | 113.93 (3) |
B1iv—Yb1—B1xix | 113.93 (3) | B1xv—Yb1—B1xxi | 37.58 (3) |
B1iv—Yb1—B1xx | 37.58 (3) | B1xv—Yb1—B1xxii | 113.93 (3) |
B1iv—Yb1—B1xxi | 66.07 (3) | B1xv—Yb1—B1xxiii | 142.42 (3) |
B1iv—Yb1—B1xxii | 142.42 (3) | B1xv—Yb1—B1xxiv | 66.07 (3) |
B1iv—Yb1—B1xxiii | 113.93 (3) | B1xvi—Yb1—B1xvii | 66.07 (3) |
B1iv—Yb1—B1xxiv | 37.58 (3) | B1xvi—Yb1—B1xviii | 101.978 (16) |
B1v—Yb1—B1vi | 144.20 (4) | B1xvi—Yb1—B1xix | 113.93 (3) |
B1v—Yb1—B1vii | 180.0 (5) | B1xvi—Yb1—B1xx | 78.022 (16) |
B1v—Yb1—B1viii | 35.80 (4) | B1xvi—Yb1—B1xxi | 113.93 (3) |
B1v—Yb1—B1ix | 113.93 (3) | B1xvi—Yb1—B1xxii | 78.022 (16) |
B1v—Yb1—B1x | 37.58 (3) | B1xvi—Yb1—B1xxiii | 66.07 (3) |
B1v—Yb1—B1xi | 66.07 (3) | B1xvi—Yb1—B1xxiv | 101.978 (16) |
B1v—Yb1—B1xii | 142.42 (3) | B1xvii—Yb1—B1xviii | 144.20 (4) |
B1v—Yb1—B1xiii | 66.07 (3) | B1xvii—Yb1—B1xix | 180.0 (5) |
B1v—Yb1—B1xiv | 142.42 (3) | B1xvii—Yb1—B1xx | 35.80 (4) |
B1v—Yb1—B1xv | 113.93 (3) | B1xvii—Yb1—B1xxi | 125.80 (4) |
B1v—Yb1—B1xvi | 37.58 (3) | B1xvii—Yb1—B1xxii | 90.00 (4) |
B1v—Yb1—B1xvii | 101.978 (16) | B1xvii—Yb1—B1xxiii | 54.20 (4) |
B1v—Yb1—B1xviii | 66.07 (3) | B1xvii—Yb1—B1xxiv | 90.00 (4) |
B1v—Yb1—B1xix | 78.022 (16) | B1xviii—Yb1—B1xix | 35.80 (4) |
B1v—Yb1—B1xx | 113.93 (3) | B1xviii—Yb1—B1xx | 180.0 (5) |
B1v—Yb1—B1xxi | 101.978 (16) | B1xviii—Yb1—B1xxi | 90.00 (4) |
B1v—Yb1—B1xxii | 66.07 (3) | B1xviii—Yb1—B1xxii | 54.20 (4) |
B1v—Yb1—B1xxiii | 78.022 (16) | B1xviii—Yb1—B1xxiii | 90.00 (4) |
B1v—Yb1—B1xxiv | 113.93 (3) | B1xviii—Yb1—B1xxiv | 125.80 (4) |
B1vi—Yb1—B1vii | 35.80 (4) | B1xix—Yb1—B1xx | 144.20 (4) |
B1vi—Yb1—B1viii | 180.0 (5) | B1xix—Yb1—B1xxi | 54.20 (4) |
B1vi—Yb1—B1ix | 78.022 (16) | B1xix—Yb1—B1xxii | 90.00 (4) |
B1vi—Yb1—B1x | 113.93 (3) | B1xix—Yb1—B1xxiii | 125.80 (4) |
B1vi—Yb1—B1xi | 101.978 (16) | B1xix—Yb1—B1xxiv | 90.00 (4) |
B1vi—Yb1—B1xii | 66.07 (3) | B1xx—Yb1—B1xxi | 90.00 (4) |
B1vi—Yb1—B1xiii | 101.978 (16) | B1xx—Yb1—B1xxii | 125.80 (4) |
B1vi—Yb1—B1xiv | 66.07 (3) | B1xx—Yb1—B1xxiii | 90.00 (4) |
B1vi—Yb1—B1xv | 78.022 (16) | B1xx—Yb1—B1xxiv | 54.20 (4) |
B1vi—Yb1—B1xvi | 113.93 (3) | B1xxi—Yb1—B1xxii | 144.20 (4) |
B1vi—Yb1—B1xvii | 66.07 (3) | B1xxi—Yb1—B1xxiii | 180.0 (5) |
B1vi—Yb1—B1xviii | 142.42 (3) | B1xxi—Yb1—B1xxiv | 35.80 (4) |
B1vi—Yb1—B1xix | 113.93 (3) | B1xxii—Yb1—B1xxiii | 35.80 (4) |
B1vi—Yb1—B1xx | 37.58 (3) | B1xxii—Yb1—B1xxiv | 180.0 (5) |
B1vi—Yb1—B1xxi | 66.07 (3) | B1xxiii—Yb1—B1xxiv | 144.20 (4) |
B1vi—Yb1—B1xxii | 142.42 (3) | Yb1xxx—B1—Yb1xxxi | 144.20 (5) |
B1vi—Yb1—B1xxiii | 113.93 (3) | Yb1xxx—B1—B1xxv | 72.10 (6) |
B1vi—Yb1—B1xxiv | 37.58 (3) | Yb1xxx—B1—B1xxvi | 62.90 (4) |
B1vii—Yb1—B1viii | 144.20 (4) | Yb1xxx—B1—B1xxvii | 152.90 (6) |
B1vii—Yb1—B1ix | 66.07 (3) | Yb1xxx—B1—B1xxviii | 71.21 (6) |
B1vii—Yb1—B1x | 142.42 (3) | Yb1xxx—B1—B1xv | 71.21 (6) |
B1vii—Yb1—B1xi | 113.93 (3) | Yb1xxx—B1—B1xxix | 129.01 (5) |
B1vii—Yb1—B1xii | 37.58 (3) | Yb1xxx—B1—B1xxi | 129.01 (5) |
B1vii—Yb1—B1xiii | 113.93 (3) | Yb1xxxi—B1—B1xxv | 72.10 (6) |
B1vii—Yb1—B1xiv | 37.58 (3) | Yb1xxxi—B1—B1xxvi | 152.90 (6) |
B1vii—Yb1—B1xv | 66.07 (3) | Yb1xxxi—B1—B1xxvii | 62.90 (4) |
B1vii—Yb1—B1xvi | 142.42 (3) | Yb1xxxi—B1—B1xxviii | 129.01 (5) |
B1vii—Yb1—B1xvii | 78.022 (16) | Yb1xxxi—B1—B1xv | 129.01 (5) |
B1vii—Yb1—B1xviii | 113.93 (3) | Yb1xxxi—B1—B1xxix | 71.21 (6) |
B1vii—Yb1—B1xix | 101.978 (16) | Yb1xxxi—B1—B1xxi | 71.21 (6) |
B1vii—Yb1—B1xx | 66.07 (3) | B1xxv—B1—B1xxvi | 135.00 (9) |
B1vii—Yb1—B1xxi | 78.022 (16) | B1xxv—B1—B1xxvii | 135.00 (9) |
B1vii—Yb1—B1xxii | 113.93 (3) | B1xxv—B1—B1xxviii | 120.00 (7) |
B1vii—Yb1—B1xxiii | 101.978 (16) | B1xxv—B1—B1xv | 120.00 (7) |
B1vii—Yb1—B1xxiv | 66.07 (3) | B1xxv—B1—B1xxix | 120.00 (7) |
B1viii—Yb1—B1ix | 101.978 (16) | B1xxv—B1—B1xxi | 120.00 (7) |
B1viii—Yb1—B1x | 66.07 (3) | B1xxvi—B1—B1xxvii | 90.00 (6) |
B1viii—Yb1—B1xi | 78.022 (16) | B1xxvi—B1—B1xxviii | 45.00 (4) |
B1viii—Yb1—B1xii | 113.93 (3) | B1xxvi—B1—B1xv | 45.00 (4) |
B1viii—Yb1—B1xiii | 78.022 (16) | B1xxvi—B1—B1xxix | 90.00 (7) |
B1viii—Yb1—B1xiv | 113.93 (3) | B1xxvi—B1—B1xxi | 90.00 (7) |
B1viii—Yb1—B1xv | 101.978 (16) | B1xxvii—B1—B1xxviii | 90.00 (7) |
B1viii—Yb1—B1xvi | 66.07 (3) | B1xxvii—B1—B1xv | 90.00 (7) |
B1viii—Yb1—B1xvii | 113.93 (3) | B1xxvii—B1—B1xxix | 45.00 (4) |
B1viii—Yb1—B1xviii | 37.58 (3) | B1xxvii—B1—B1xxi | 45.00 (4) |
B1viii—Yb1—B1xix | 66.07 (3) | B1xxviii—B1—B1xv | 90.00 (8) |
B1viii—Yb1—B1xx | 142.42 (3) | B1xxviii—B1—B1xxix | 60.00 (6) |
B1viii—Yb1—B1xxi | 113.93 (3) | B1xxviii—B1—B1xxi | 120.00 (9) |
B1viii—Yb1—B1xxii | 37.58 (3) | B1xv—B1—B1xxix | 120.00 (9) |
B1viii—Yb1—B1xxiii | 66.07 (3) | B1xv—B1—B1xxi | 60.00 (6) |
B1viii—Yb1—B1xxiv | 142.42 (3) | B1xxix—B1—B1xxi | 90.00 (8) |
Symmetry codes: (i) x, y−1/2, z−1/2; (ii) x−1/2, y, z−1/2; (iii) −x, −y+1/2, z−1/2; (iv) −x+1/2, −y, z−1/2; (v) −x, y−1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) x, −y+1/2, −z+1/2; (viii) x−1/2, −y, −z+1/2; (ix) z−1/2, x, y−1/2; (x) z−1/2, x−1/2, y; (xi) z−1/2, −x, −y+1/2; (xii) z−1/2, −x+1/2, −y; (xiii) −z+1/2, −x, y−1/2; (xiv) −z+1/2, −x+1/2, y; (xv) −z+1/2, x, −y+1/2; (xvi) −z+1/2, x−1/2, −y; (xvii) y, z−1/2, x−1/2; (xviii) y−1/2, z−1/2, x; (xix) −y, z−1/2, −x+1/2; (xx) −y+1/2, z−1/2, −x; (xxi) y, −z+1/2, −x+1/2; (xxii) y−1/2, −z+1/2, −x; (xxiii) −y, −z+1/2, x−1/2; (xxiv) −y+1/2, −z+1/2, x; (xxv) −x+1/2, −y+1/2, z; (xxvi) −x, y, −z+1; (xxvii) x, −y, −z+1; (xxviii) z−1/2, x, y+1/2; (xxix) y, z−1/2, x+1/2; (xxx) x, y+1/2, z+1/2; (xxxi) x+1/2, y, z+1/2. |
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