Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619011926/fn3325sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619011926/fn3325shelxsup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619011926/fn3325shelx_1sup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229619011926/fn3325sup4.pdf |
CCDC references: 1950047; 1950046
For both structures, data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL2015 (Sheldrick, 2015); molecular graphics: VESTA (Momma & Izumi, 2011); software used to prepare material for publication: WinGX (Farrugia, 2012) and publCIF (Westrip, 2010).
K3ErSi2O7 | Dx = 3.750 Mg m−3 |
Mr = 452.74 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, P63/mmc | Cell parameters from 1775 reflections |
a = 5.7513 (1) Å | θ = 4.1–28.7° |
c = 13.9960 (3) Å | µ = 12.32 mm−1 |
V = 400.93 (2) Å3 | T = 298 K |
Z = 2 | Prismatic, pale-pink |
F(000) = 418 | 0.12 × 0.06 × 0.05 mm |
Agilent Xcalibur Sapphire3 Gemini diffractometer | 218 reflections with I > 2σ(I) |
ω scans | Rint = 0.035 |
Absorption correction: analytical (Clark & Reid, 1995) | θmax = 29.1°, θmin = 2.9° |
h = −7→7 | |
2755 measured reflections | k = −7→7 |
237 independent reflections | l = −18→18 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0164P)2 + 0.5447P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.015 | (Δ/σ)max < 0.001 |
wR(F2) = 0.039 | Δρmax = 0.56 e Å−3 |
S = 1.30 | Δρmin = −0.65 e Å−3 |
237 reflections | Extinction correction: SHELXL2015 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
20 parameters | Extinction coefficient: 0.048 (2) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
K1 | 0.3333 | 0.6667 | 0.09128 (11) | 0.0138 (3) | |
K2 | 0.0000 | 0.0000 | 0.2500 | 0.0188 (5) | |
ER1 | 0.0000 | 0.0000 | 0.0000 | 0.0058 (2) | |
SI1 | 0.6667 | 0.3333 | 0.13270 (12) | 0.0054 (3) | |
O1 | 0.3592 (5) | 0.1796 (3) | 0.09641 (18) | 0.0131 (6) | |
O2 | 0.6667 | 0.3333 | 0.2500 | 0.0207 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
K1 | 0.0121 (4) | 0.0121 (4) | 0.0173 (7) | 0.0060 (2) | 0.000 | 0.000 |
K2 | 0.0239 (8) | 0.0239 (8) | 0.0085 (9) | 0.0119 (4) | 0.000 | 0.000 |
ER1 | 0.0053 (2) | 0.0053 (2) | 0.0068 (3) | 0.00267 (11) | 0.000 | 0.000 |
SI1 | 0.0055 (5) | 0.0055 (5) | 0.0051 (7) | 0.0028 (2) | 0.000 | 0.000 |
O1 | 0.0086 (12) | 0.0130 (10) | 0.0163 (12) | 0.0043 (6) | −0.0051 (12) | −0.0026 (6) |
O2 | 0.029 (3) | 0.029 (3) | 0.005 (3) | 0.0143 (13) | 0.000 | 0.000 |
K1—O1i | 2.8794 (1) | ER1—O1xvi | 2.241 (2) |
K1—O1ii | 2.8794 (1) | ER1—O1xvii | 2.241 (2) |
K1—O1iii | 2.8794 (1) | ER1—O1iv | 2.241 (2) |
K1—O1iv | 2.8794 (1) | ER1—O1vii | 2.241 (2) |
K1—O1v | 2.8794 (1) | ER1—O1x | 2.241 (2) |
K1—O1 | 2.8794 (1) | ER1—O1 | 2.241 (2) |
K1—O1vi | 3.041 (3) | ER1—K2xvi | 3.4990 (1) |
K1—O1vii | 3.041 (3) | ER1—K1xvi | 3.5578 (6) |
K1—O1viii | 3.041 (3) | ER1—K1xiii | 3.5578 (6) |
K1—SI1viii | 3.135 (2) | ER1—K1viii | 3.5578 (6) |
K1—SI1 | 3.3707 (4) | SI1—O1 | 1.613 (3) |
K1—SI1ii | 3.3708 (4) | SI1—O1xviii | 1.613 (3) |
K2—O1 | 2.797 (3) | SI1—O1v | 1.613 (3) |
K2—O1ix | 2.797 (3) | SI1—O2 | 1.6418 (17) |
K2—O1x | 2.797 (3) | SI1—K1viii | 3.135 (2) |
K2—O1xi | 2.797 (3) | SI1—K1xix | 3.3708 (4) |
K2—O1iv | 2.797 (3) | SI1—K1xx | 3.3708 (4) |
K2—O1xii | 2.797 (3) | SI1—K2xx | 3.7042 (7) |
K2—O2xiii | 3.3205 (1) | SI1—K2xxi | 3.7042 (7) |
K2—O2 | 3.3205 (1) | O1—K1xix | 2.8795 (1) |
K2—O2xiv | 3.3205 (1) | O1—K1viii | 3.041 (3) |
K2—ER1 | 3.4990 (1) | O2—SI1ix | 1.6418 (17) |
K2—ER1xv | 3.4990 (1) | O2—K2xx | 3.3205 (1) |
K2—SI1xiii | 3.7042 (7) | O2—K2xxi | 3.3205 (1) |
O1i—K1—O1ii | 65.11 (10) | O1xvii—ER1—O1x | 92.51 (10) |
O1i—K1—O1iii | 119.938 (6) | O1iv—ER1—O1x | 87.49 (10) |
O1ii—K1—O1iii | 54.85 (10) | O1vii—ER1—O1x | 180.00 (14) |
O1i—K1—O1iv | 54.85 (10) | O1xvi—ER1—O1 | 180.0 |
O1ii—K1—O1iv | 119.938 (6) | O1xvii—ER1—O1 | 92.51 (10) |
O1iii—K1—O1iv | 174.13 (10) | O1iv—ER1—O1 | 87.49 (10) |
O1i—K1—O1v | 174.13 (10) | O1vii—ER1—O1 | 92.51 (10) |
O1ii—K1—O1v | 119.938 (6) | O1x—ER1—O1 | 87.49 (10) |
O1iii—K1—O1v | 65.11 (10) | O1xvi—ER1—K2 | 127.02 (7) |
O1iv—K1—O1v | 119.938 (6) | O1xvii—ER1—K2 | 127.02 (7) |
O1i—K1—O1 | 119.938 (6) | O1iv—ER1—K2 | 52.98 (7) |
O1ii—K1—O1 | 174.13 (10) | O1vii—ER1—K2 | 127.02 (7) |
O1iii—K1—O1 | 119.939 (6) | O1x—ER1—K2 | 52.98 (7) |
O1iv—K1—O1 | 65.11 (10) | O1—ER1—K2 | 52.98 (7) |
O1v—K1—O1 | 54.85 (10) | O1xvi—ER1—K2xvi | 52.98 (7) |
O1i—K1—O1vi | 66.25 (8) | O1xvii—ER1—K2xvi | 52.98 (7) |
O1ii—K1—O1vi | 66.25 (8) | O1iv—ER1—K2xvi | 127.02 (7) |
O1iii—K1—O1vi | 89.94 (6) | O1vii—ER1—K2xvi | 52.98 (7) |
O1iv—K1—O1vi | 89.94 (6) | O1x—ER1—K2xvi | 127.02 (7) |
O1v—K1—O1vi | 117.93 (6) | O1—ER1—K2xvi | 127.02 (7) |
O1—K1—O1vi | 117.93 (6) | K2—ER1—K2xvi | 180.0 |
O1i—K1—O1vii | 89.94 (6) | O1xvi—ER1—K1xvi | 53.928 (12) |
O1ii—K1—O1vii | 117.93 (6) | O1xvii—ER1—K1xvi | 53.929 (12) |
O1iii—K1—O1vii | 117.93 (6) | O1iv—ER1—K1xvi | 126.071 (12) |
O1iv—K1—O1vii | 66.25 (8) | O1vii—ER1—K1xvi | 121.93 (7) |
O1v—K1—O1vii | 89.94 (6) | O1x—ER1—K1xvi | 58.07 (7) |
O1—K1—O1vii | 66.25 (8) | O1—ER1—K1xvi | 126.071 (12) |
O1vi—K1—O1vii | 51.72 (8) | K2—ER1—K1xvi | 111.04 (2) |
O1i—K1—O1viii | 117.93 (6) | K2xvi—ER1—K1xvi | 68.96 (2) |
O1ii—K1—O1viii | 89.94 (6) | O1xvi—ER1—K1xiii | 58.07 (7) |
O1iii—K1—O1viii | 66.25 (8) | O1xvii—ER1—K1xiii | 126.071 (12) |
O1iv—K1—O1viii | 117.93 (6) | O1iv—ER1—K1xiii | 53.929 (12) |
O1v—K1—O1viii | 66.25 (8) | O1vii—ER1—K1xiii | 126.071 (12) |
O1—K1—O1viii | 89.94 (6) | O1x—ER1—K1xiii | 53.929 (12) |
O1vi—K1—O1viii | 51.72 (8) | O1—ER1—K1xiii | 121.93 (7) |
O1vii—K1—O1viii | 51.72 (8) | K2—ER1—K1xiii | 68.96 (2) |
O1i—K1—SI1viii | 91.43 (6) | K2xvi—ER1—K1xiii | 111.04 (2) |
O1ii—K1—SI1viii | 91.43 (6) | K1xvi—ER1—K1xiii | 72.15 (2) |
O1iii—K1—SI1viii | 91.43 (6) | O1xvi—ER1—K1viii | 121.93 (7) |
O1iv—K1—SI1viii | 91.43 (6) | O1xvii—ER1—K1viii | 53.929 (12) |
O1v—K1—SI1viii | 91.43 (6) | O1iv—ER1—K1viii | 126.071 (12) |
O1—K1—SI1viii | 91.43 (6) | O1vii—ER1—K1viii | 53.929 (12) |
O1vi—K1—SI1viii | 30.24 (5) | O1x—ER1—K1viii | 126.071 (12) |
O1vii—K1—SI1viii | 30.24 (5) | O1—ER1—K1viii | 58.07 (7) |
O1viii—K1—SI1viii | 30.24 (5) | K2—ER1—K1viii | 111.04 (2) |
O1i—K1—SI1 | 145.66 (5) | K2xvi—ER1—K1viii | 68.96 (2) |
O1ii—K1—SI1 | 145.66 (5) | K1xvi—ER1—K1viii | 107.85 (2) |
O1iii—K1—SI1 | 92.28 (5) | K1xiii—ER1—K1viii | 180.00 (5) |
O1iv—K1—SI1 | 92.28 (5) | O1xvi—ER1—K1 | 126.071 (12) |
O1v—K1—SI1 | 28.56 (5) | O1xvii—ER1—K1 | 126.071 (12) |
O1—K1—SI1 | 28.56 (5) | O1iv—ER1—K1 | 53.929 (12) |
O1vi—K1—SI1 | 130.14 (7) | O1vii—ER1—K1 | 58.07 (7) |
O1vii—K1—SI1 | 84.29 (4) | O1x—ER1—K1 | 121.93 (7) |
O1viii—K1—SI1 | 84.29 (4) | O1—ER1—K1 | 53.929 (12) |
SI1viii—K1—SI1 | 99.90 (4) | K2—ER1—K1 | 68.96 (2) |
O1i—K1—SI1ii | 92.28 (5) | K2xvi—ER1—K1 | 111.04 (2) |
O1ii—K1—SI1ii | 28.56 (5) | K1xvi—ER1—K1 | 180.0 |
O1iii—K1—SI1ii | 28.56 (5) | K1xiii—ER1—K1 | 107.85 (3) |
O1iv—K1—SI1ii | 145.66 (5) | K1viii—ER1—K1 | 72.15 (3) |
O1v—K1—SI1ii | 92.28 (5) | O1—SI1—O1xviii | 110.57 (11) |
O1—K1—SI1ii | 145.66 (5) | O1—SI1—O1v | 110.57 (11) |
O1vi—K1—SI1ii | 84.29 (4) | O1xviii—SI1—O1v | 110.57 (11) |
O1vii—K1—SI1ii | 130.14 (7) | O1—SI1—O2 | 108.35 (11) |
O1viii—K1—SI1ii | 84.29 (4) | O1xviii—SI1—O2 | 108.35 (11) |
SI1viii—K1—SI1ii | 99.90 (4) | O1v—SI1—O2 | 108.35 (11) |
SI1—K1—SI1ii | 117.11 (2) | O1—SI1—K1viii | 71.65 (11) |
O1—K2—O1ix | 100.46 (10) | O1xviii—SI1—K1viii | 71.65 (11) |
O1—K2—O1x | 67.28 (8) | O1v—SI1—K1viii | 71.65 (11) |
O1ix—K2—O1x | 142.69 (4) | O2—SI1—K1viii | 180.0 |
O1—K2—O1xi | 142.69 (4) | O1—SI1—K1 | 58.557 (11) |
O1ix—K2—O1xi | 67.28 (8) | O1xviii—SI1—K1 | 151.75 (13) |
O1x—K2—O1xi | 142.69 (4) | O1v—SI1—K1 | 58.557 (11) |
O1—K2—O1iv | 67.28 (8) | O2—SI1—K1 | 99.90 (4) |
O1ix—K2—O1iv | 142.69 (4) | K1viii—SI1—K1 | 80.10 (4) |
O1x—K2—O1iv | 67.28 (8) | O1—SI1—K1xix | 58.558 (11) |
O1xi—K2—O1iv | 100.46 (10) | O1xviii—SI1—K1xix | 58.557 (11) |
O1—K2—O1xii | 142.69 (4) | O1v—SI1—K1xix | 151.75 (13) |
O1ix—K2—O1xii | 67.28 (8) | O2—SI1—K1xix | 99.90 (4) |
O1x—K2—O1xii | 100.46 (10) | K1viii—SI1—K1xix | 80.10 (4) |
O1xi—K2—O1xii | 67.28 (8) | K1—SI1—K1xix | 117.11 (2) |
O1iv—K2—O1xii | 142.69 (4) | O1—SI1—K1xx | 151.75 (13) |
O1—K2—O2xiii | 108.65 (2) | O1xviii—SI1—K1xx | 58.557 (11) |
O1ix—K2—O2xiii | 108.65 (2) | O1v—SI1—K1xx | 58.557 (11) |
O1x—K2—O2xiii | 50.23 (5) | O2—SI1—K1xx | 99.90 (4) |
O1xi—K2—O2xiii | 108.65 (2) | K1viii—SI1—K1xx | 80.10 (4) |
O1iv—K2—O2xiii | 108.65 (2) | K1—SI1—K1xx | 117.11 (2) |
O1xii—K2—O2xiii | 50.23 (5) | K1xix—SI1—K1xx | 117.10 (2) |
O1—K2—O2 | 50.23 (5) | O1—SI1—K2xx | 124.40 (4) |
O1ix—K2—O2 | 50.23 (5) | O1xviii—SI1—K2xx | 44.66 (10) |
O1x—K2—O2 | 108.65 (2) | O1v—SI1—K2xx | 124.40 (4) |
O1xi—K2—O2 | 108.65 (2) | O2—SI1—K2xx | 63.69 (2) |
O1iv—K2—O2 | 108.65 (2) | K1viii—SI1—K2xx | 116.31 (2) |
O1xii—K2—O2 | 108.65 (2) | K1—SI1—K2xx | 163.59 (6) |
O2xiii—K2—O2 | 120.0 | K1xix—SI1—K2xx | 68.573 (16) |
O1—K2—O2xiv | 108.65 (2) | K1xx—SI1—K2xx | 68.573 (16) |
O1ix—K2—O2xiv | 108.65 (2) | O1—SI1—K2xxi | 124.40 (4) |
O1x—K2—O2xiv | 108.65 (2) | O1xviii—SI1—K2xxi | 124.40 (4) |
O1xi—K2—O2xiv | 50.23 (5) | O1v—SI1—K2xxi | 44.66 (10) |
O1iv—K2—O2xiv | 50.23 (5) | O2—SI1—K2xxi | 63.69 (2) |
O1xii—K2—O2xiv | 108.65 (2) | K1viii—SI1—K2xxi | 116.31 (2) |
O2xiii—K2—O2xiv | 120.0 | K1—SI1—K2xxi | 68.574 (16) |
O2—K2—O2xiv | 120.0 | K1xix—SI1—K2xxi | 163.59 (6) |
O1—K2—ER1 | 39.77 (5) | K1xx—SI1—K2xxi | 68.574 (16) |
O1ix—K2—ER1 | 140.23 (5) | K2xx—SI1—K2xxi | 101.85 (3) |
O1x—K2—ER1 | 39.77 (5) | O1—SI1—K2 | 44.66 (10) |
O1xi—K2—ER1 | 140.23 (5) | O1xviii—SI1—K2 | 124.40 (4) |
O1iv—K2—ER1 | 39.77 (5) | O1v—SI1—K2 | 124.40 (4) |
O1xii—K2—ER1 | 140.23 (5) | O2—SI1—K2 | 63.69 (2) |
O2xiii—K2—ER1 | 90.0 | K1viii—SI1—K2 | 116.31 (2) |
O2—K2—ER1 | 90.0 | K1—SI1—K2 | 68.574 (16) |
O2xiv—K2—ER1 | 90.0 | K1xix—SI1—K2 | 68.574 (16) |
O1—K2—ER1xv | 140.23 (5) | K1xx—SI1—K2 | 163.59 (6) |
O1ix—K2—ER1xv | 39.77 (5) | K2xx—SI1—K2 | 101.85 (3) |
O1x—K2—ER1xv | 140.23 (5) | K2xxi—SI1—K2 | 101.85 (3) |
O1xi—K2—ER1xv | 39.77 (5) | SI1—O1—ER1 | 161.33 (17) |
O1iv—K2—ER1xv | 140.23 (5) | SI1—O1—K2 | 111.42 (13) |
O1xii—K2—ER1xv | 39.77 (5) | ER1—O1—K2 | 87.25 (8) |
O2xiii—K2—ER1xv | 90.0 | SI1—O1—K1 | 92.88 (5) |
O2—K2—ER1xv | 90.0 | ER1—O1—K1 | 87.09 (5) |
O2xiv—K2—ER1xv | 90.0 | K2—O1—K1 | 89.46 (6) |
ER1—K2—ER1xv | 180.0 | SI1—O1—K1xix | 92.88 (5) |
O1—K2—SI1xiii | 86.91 (4) | ER1—O1—K1xix | 87.09 (5) |
O1ix—K2—SI1xiii | 128.858 (17) | K2—O1—K1xix | 89.46 (6) |
O1x—K2—SI1xiii | 23.92 (6) | K1—O1—K1xix | 174.13 (10) |
O1xi—K2—SI1xiii | 128.857 (17) | SI1—O1—K1viii | 78.11 (12) |
O1iv—K2—SI1xiii | 86.91 (4) | ER1—O1—K1viii | 83.22 (7) |
O1xii—K2—SI1xiii | 76.54 (6) | K2—O1—K1viii | 170.47 (10) |
O2xiii—K2—SI1xiii | 26.31 (2) | K1—O1—K1viii | 90.06 (6) |
O2—K2—SI1xiii | 116.629 (6) | K1xix—O1—K1viii | 90.06 (6) |
O2xiv—K2—SI1xiii | 116.628 (6) | SI1ix—O2—SI1 | 180.0 |
ER1—K2—SI1xiii | 63.69 (2) | SI1ix—O2—K2xx | 90.0 |
ER1xv—K2—SI1xiii | 116.31 (2) | SI1—O2—K2xx | 90.0 |
O1xvi—ER1—O1xvii | 87.49 (10) | SI1ix—O2—K2xxi | 90.0 |
O1xvi—ER1—O1iv | 92.51 (10) | SI1—O2—K2xxi | 90.0 |
O1xvii—ER1—O1iv | 180.00 (10) | K2xx—O2—K2xxi | 120.0 |
O1xvi—ER1—O1vii | 87.49 (10) | SI1ix—O2—K2 | 90.0 |
O1xvii—ER1—O1vii | 87.49 (10) | SI1—O2—K2 | 90.0 |
O1iv—ER1—O1vii | 92.51 (10) | K2xx—O2—K2 | 120.0 |
O1xvi—ER1—O1x | 92.51 (10) | K2xxi—O2—K2 | 120.0 |
Symmetry codes: (i) −x+y, −x+1, z; (ii) x, y+1, z; (iii) −y+1, x−y+1, z; (iv) −y, x−y, z; (v) −x+y+1, −x+1, z; (vi) y, −x+y+1, −z; (vii) x−y, x, −z; (viii) −x+1, −y+1, −z; (ix) x, y, −z+1/2; (x) −x+y, −x, z; (xi) −y, x−y, −z+1/2; (xii) −x+y, −x, −z+1/2; (xiii) x−1, y−1, z; (xiv) x−1, y, z; (xv) −x, −y, z+1/2; (xvi) −x, −y, −z; (xvii) y, −x+y, −z; (xviii) −y+1, x−y, z; (xix) x, y−1, z; (xx) x+1, y, z; (xxi) x+1, y+1, z. |
K3ErSi2O7 | Dx = 3.771 Mg m−3 |
Mr = 452.74 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, P63/mcm | Cell parameters from 2298 reflections |
a = 9.8338 (2) Å | θ = 3.7–28.9° |
c = 14.2843 (4) Å | µ = 12.39 mm−1 |
V = 1196.28 (6) Å3 | T = 298 K |
Z = 6 | Prismatic, pink |
F(000) = 1254 | 0.16 × 0.11 × 0.08 mm |
Agilent Xcalibur Sapphire3 Gemini diffractometer | 512 reflections with I > 2σ(I) |
ω scans | Rint = 0.023 |
Absorption correction: analytical (Clark & Reid, 1995) | θmax = 29.0°, θmin = 3.7° |
h = −13→11 | |
5150 measured reflections | k = −13→12 |
578 independent reflections | l = −18→19 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0156P)2 + 2.7206P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.021 | (Δ/σ)max < 0.001 |
wR(F2) = 0.046 | Δρmax = 0.59 e Å−3 |
S = 1.23 | Δρmin = −0.82 e Å−3 |
578 reflections | Extinction correction: SHELXL2015 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
41 parameters | Extinction coefficient: 0.00223 (11) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
K1 | 0.33132 (11) | 0.0000 | 0.09214 (9) | 0.0170 (2) | |
K2 | 0.3333 | 0.6667 | 0.2500 | 0.0148 (4) | |
K3 | 0.0000 | 0.0000 | 0.0000 | 0.0178 (6) | |
ER1 | 0.3333 | 0.6667 | 0.0000 | 0.00505 (13) | |
ER2 | 0.0000 | 0.0000 | 0.2500 | 0.00584 (15) | |
SI1 | 0.65794 (12) | 0.0000 | 0.14248 (9) | 0.0050 (2) | |
O1 | 0.6785 (3) | 0.5233 (3) | 0.90838 (16) | 0.0115 (5) | |
O2 | 0.8232 (3) | 0.0000 | 0.1469 (2) | 0.0103 (7) | |
O3 | 0.5932 (4) | 0.0000 | 0.2500 | 0.0117 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
K1 | 0.0147 (4) | 0.0102 (5) | 0.0245 (6) | 0.0051 (2) | 0.0045 (4) | 0.000 |
K2 | 0.0169 (6) | 0.0169 (6) | 0.0107 (10) | 0.0084 (3) | 0.000 | 0.000 |
K3 | 0.0195 (9) | 0.0195 (9) | 0.0145 (15) | 0.0097 (4) | 0.000 | 0.000 |
ER1 | 0.00503 (14) | 0.00503 (14) | 0.0051 (2) | 0.00252 (7) | 0.000 | 0.000 |
ER2 | 0.00548 (17) | 0.00548 (17) | 0.0066 (3) | 0.00274 (9) | 0.000 | 0.000 |
SI1 | 0.0047 (4) | 0.0054 (6) | 0.0053 (5) | 0.0027 (3) | −0.0001 (5) | 0.000 |
O1 | 0.0133 (11) | 0.0092 (11) | 0.0130 (12) | 0.0064 (9) | −0.0001 (10) | 0.0024 (10) |
O2 | 0.0079 (11) | 0.0136 (16) | 0.0113 (17) | 0.0068 (8) | −0.0003 (13) | 0.000 |
O3 | 0.0107 (16) | 0.020 (3) | 0.007 (2) | 0.0102 (13) | 0.000 | 0.000 |
K1—O1i | 2.742 (2) | ER1—K1xx | 3.5416 (7) |
K1—O1ii | 2.742 (2) | ER1—K1xvii | 3.5416 (7) |
K1—O2iii | 2.9302 (13) | ER1—K1xvi | 3.5416 (7) |
K1—O2iv | 2.9302 (13) | ER1—K1xxix | 3.5416 (7) |
K1—O1v | 2.962 (2) | ER1—K1xxiv | 3.5416 (7) |
K1—O1vi | 2.962 (2) | ER1—K1iv | 3.5416 (7) |
K1—O1vii | 3.014 (2) | ER2—O2xxx | 2.279 (3) |
K1—O1viii | 3.014 (2) | ER2—O2iii | 2.279 (3) |
K1—SI1 | 3.2915 (15) | ER2—O2xxi | 2.279 (3) |
K1—SI1ix | 3.3529 (15) | ER2—O2iv | 2.279 (3) |
K1—SI1iii | 3.3893 (9) | ER2—O2xxxi | 2.279 (3) |
K1—SI1iv | 3.3893 (9) | ER2—O2xxxii | 2.279 (3) |
K2—O1x | 2.899 (2) | ER2—K3xxxiii | 3.5711 (1) |
K2—O1xi | 2.899 (2) | ER2—K1xxv | 3.9623 (11) |
K2—O1xii | 2.899 (2) | ER2—K1xxxiv | 3.9623 (11) |
K2—O1xiii | 2.899 (2) | ER2—K1xviii | 3.9623 (11) |
K2—O1xiv | 2.899 (2) | ER2—K1xxxv | 3.9623 (11) |
K2—O1xv | 2.899 (2) | SI1—O1vi | 1.609 (2) |
K2—O3xvi | 2.9830 (14) | SI1—O1v | 1.609 (2) |
K2—O3xvii | 2.9830 (14) | SI1—O2 | 1.626 (3) |
K2—O3iv | 2.9830 (14) | SI1—O3 | 1.663 (2) |
K2—ER1xviii | 3.5711 (1) | SI1—K1ix | 3.3530 (15) |
K2—ER1 | 3.5711 (1) | SI1—K1xxxvi | 3.3893 (9) |
K2—SI1xvi | 3.5819 (7) | SI1—K1xxxvii | 3.3893 (9) |
K3—O2xix | 2.726 (3) | SI1—K2xxxviii | 3.5819 (7) |
K3—O2iv | 2.726 (3) | SI1—K2xxxix | 3.5819 (7) |
K3—O2xx | 2.726 (3) | SI1—K3xl | 3.9315 (12) |
K3—O2iii | 2.726 (3) | O1—SI1x | 1.609 (2) |
K3—O2ix | 2.726 (3) | O1—ER1xiv | 2.236 (2) |
K3—O2xxi | 2.726 (3) | O1—K1xli | 2.742 (2) |
K3—K1xxii | 3.5139 (11) | O1—K2xiv | 2.899 (2) |
K3—K1xvi | 3.5139 (11) | O1—K1x | 2.962 (2) |
K3—K1xxiii | 3.5139 (11) | O1—K1xlii | 3.014 (2) |
K3—K1xxiv | 3.5139 (11) | O2—ER2xl | 2.279 (3) |
K3—K1xxv | 3.5139 (11) | O2—K3xl | 2.726 (3) |
ER1—O1xxvi | 2.236 (2) | O2—K1xxxvii | 2.9302 (13) |
ER1—O1x | 2.236 (2) | O2—K1xxxvi | 2.9302 (13) |
ER1—O1xxvii | 2.236 (2) | O3—SI1xviii | 1.663 (2) |
ER1—O1xiii | 2.236 (2) | O3—K2xxxviii | 2.9830 (14) |
ER1—O1xxviii | 2.236 (2) | O3—K2xxxix | 2.9830 (14) |
ER1—O1xiv | 2.236 (2) | O3—K1xviii | 3.423 (4) |
O1i—K1—O1ii | 173.67 (10) | O1xxvi—ER1—K1xx | 50.74 (6) |
O1i—K1—O2iii | 56.12 (8) | O1x—ER1—K1xx | 57.71 (6) |
O1ii—K1—O2iii | 117.97 (8) | O1xxvii—ER1—K1xx | 56.39 (6) |
O1i—K1—O2iv | 117.97 (8) | O1xiii—ER1—K1xx | 128.78 (6) |
O1ii—K1—O2iv | 56.12 (8) | O1xxviii—ER1—K1xx | 122.26 (6) |
O2iii—K1—O2iv | 61.86 (12) | O1xiv—ER1—K1xx | 124.09 (6) |
O1i—K1—O1v | 119.66 (3) | O1xxvi—ER1—K1xvii | 57.71 (6) |
O1ii—K1—O1v | 66.66 (9) | O1x—ER1—K1xvii | 50.74 (6) |
O2iii—K1—O1v | 163.64 (9) | O1xxvii—ER1—K1xvii | 128.78 (6) |
O2iv—K1—O1v | 120.06 (7) | O1xiii—ER1—K1xvii | 56.39 (6) |
O1i—K1—O1vi | 66.66 (9) | O1xxviii—ER1—K1xvii | 124.09 (6) |
O1ii—K1—O1vi | 119.66 (3) | O1xiv—ER1—K1xvii | 122.26 (6) |
O2iii—K1—O1vi | 120.06 (7) | K1xx—ER1—K1xvii | 72.51 (4) |
O2iv—K1—O1vi | 163.64 (9) | O1xxvi—ER1—K1xvi | 124.09 (6) |
O1v—K1—O1vi | 53.00 (8) | O1x—ER1—K1xvi | 56.39 (6) |
O1i—K1—O1vii | 64.65 (8) | O1xxvii—ER1—K1xvi | 57.71 (6) |
O1ii—K1—O1vii | 116.60 (6) | O1xiii—ER1—K1xvi | 122.26 (6) |
O2iii—K1—O1vii | 100.81 (8) | O1xxviii—ER1—K1xvi | 128.78 (6) |
O2iv—K1—O1vii | 129.67 (9) | O1xiv—ER1—K1xvi | 50.74 (6) |
O1v—K1—O1vii | 89.75 (7) | K1xx—ER1—K1xvi | 73.44 (3) |
O1vi—K1—O1vii | 66.68 (8) | K1xvii—ER1—K1xvi | 107.03 (2) |
O1i—K1—O1viii | 116.60 (6) | O1xxvi—ER1—K1xxix | 56.39 (6) |
O1ii—K1—O1viii | 64.65 (8) | O1x—ER1—K1xxix | 124.09 (6) |
O2iii—K1—O1viii | 129.67 (9) | O1xxvii—ER1—K1xxix | 122.26 (6) |
O2iv—K1—O1viii | 100.81 (8) | O1xiii—ER1—K1xxix | 57.71 (6) |
O1v—K1—O1viii | 66.68 (8) | O1xxviii—ER1—K1xxix | 50.74 (6) |
O1vi—K1—O1viii | 89.75 (7) | O1xiv—ER1—K1xxix | 128.78 (6) |
O1vii—K1—O1viii | 52.03 (9) | K1xx—ER1—K1xxix | 107.03 (2) |
O1i—K1—SI1 | 93.12 (5) | K1xvii—ER1—K1xxix | 73.44 (3) |
O1ii—K1—SI1 | 93.12 (5) | K1xvi—ER1—K1xxix | 179.44 (3) |
O2iii—K1—SI1 | 137.49 (7) | O1xxvi—ER1—K1xxiv | 122.26 (6) |
O2iv—K1—SI1 | 137.49 (7) | O1x—ER1—K1xxiv | 128.78 (6) |
O1v—K1—SI1 | 29.22 (4) | O1xxvii—ER1—K1xxiv | 50.74 (6) |
O1vi—K1—SI1 | 29.22 (4) | O1xiii—ER1—K1xxiv | 124.09 (6) |
O1vii—K1—SI1 | 88.54 (6) | O1xxviii—ER1—K1xxiv | 56.39 (6) |
O1viii—K1—SI1 | 88.54 (6) | O1xiv—ER1—K1xxiv | 57.71 (6) |
O1i—K1—SI1ix | 89.95 (6) | K1xx—ER1—K1xxiv | 107.03 (2) |
O1ii—K1—SI1ix | 89.95 (6) | K1xvii—ER1—K1xxiv | 179.44 (3) |
O2iii—K1—SI1ix | 107.02 (7) | K1xvi—ER1—K1xxiv | 72.51 (4) |
O2iv—K1—SI1ix | 107.02 (7) | K1xxix—ER1—K1xxiv | 107.03 (2) |
O1v—K1—SI1ix | 88.24 (6) | O1xxvi—ER1—K1iv | 128.78 (6) |
O1vi—K1—SI1ix | 88.24 (6) | O1x—ER1—K1iv | 122.26 (6) |
O1vii—K1—SI1ix | 28.65 (4) | O1xxvii—ER1—K1iv | 124.09 (6) |
O1viii—K1—SI1ix | 28.65 (4) | O1xiii—ER1—K1iv | 50.74 (6) |
SI1—K1—SI1ix | 100.81 (4) | O1xxviii—ER1—K1iv | 57.71 (6) |
O1i—K1—SI1iii | 27.96 (5) | O1xiv—ER1—K1iv | 56.39 (6) |
O1ii—K1—SI1iii | 146.42 (6) | K1xx—ER1—K1iv | 179.44 (3) |
O2iii—K1—SI1iii | 28.66 (6) | K1xvii—ER1—K1iv | 107.03 (2) |
O2iv—K1—SI1iii | 90.34 (7) | K1xvi—ER1—K1iv | 107.03 (2) |
O1v—K1—SI1iii | 143.15 (5) | K1xxix—ER1—K1iv | 72.51 (4) |
O1vi—K1—SI1iii | 91.90 (5) | K1xxiv—ER1—K1iv | 73.44 (3) |
O1vii—K1—SI1iii | 84.87 (5) | O2xxx—ER2—O2iii | 135.13 (6) |
O1viii—K1—SI1iii | 131.65 (6) | O2xxx—ER2—O2xxi | 135.13 (6) |
SI1—K1—SI1iii | 114.05 (3) | O2iii—ER2—O2xxi | 82.75 (12) |
SI1ix—K1—SI1iii | 103.10 (4) | O2xxx—ER2—O2iv | 80.51 (16) |
O1i—K1—SI1iv | 146.42 (6) | O2iii—ER2—O2iv | 82.75 (12) |
O1ii—K1—SI1iv | 27.96 (5) | O2xxi—ER2—O2iv | 82.75 (12) |
O2iii—K1—SI1iv | 90.34 (7) | O2xxx—ER2—O2xxxi | 82.75 (12) |
O2iv—K1—SI1iv | 28.66 (6) | O2iii—ER2—O2xxxi | 80.51 (16) |
O1v—K1—SI1iv | 91.90 (5) | O2xxi—ER2—O2xxxi | 135.13 (6) |
O1vi—K1—SI1iv | 143.15 (5) | O2iv—ER2—O2xxxi | 135.13 (6) |
O1vii—K1—SI1iv | 131.65 (6) | O2xxx—ER2—O2xxxii | 82.75 (12) |
O1viii—K1—SI1iv | 84.87 (5) | O2iii—ER2—O2xxxii | 135.13 (6) |
SI1—K1—SI1iv | 114.05 (3) | O2xxi—ER2—O2xxxii | 80.51 (16) |
SI1ix—K1—SI1iv | 103.10 (4) | O2iv—ER2—O2xxxii | 135.13 (6) |
SI1iii—K1—SI1iv | 118.52 (5) | O2xxxi—ER2—O2xxxii | 82.75 (12) |
O1x—K2—O1xi | 143.56 (4) | O2xxx—ER2—K3 | 130.25 (8) |
O1x—K2—O1xii | 102.59 (9) | O2iii—ER2—K3 | 49.75 (8) |
O1xi—K2—O1xii | 65.58 (7) | O2xxi—ER2—K3 | 49.75 (8) |
O1x—K2—O1xiii | 65.58 (7) | O2iv—ER2—K3 | 49.75 (8) |
O1xi—K2—O1xiii | 102.59 (9) | O2xxxi—ER2—K3 | 130.25 (8) |
O1xii—K2—O1xiii | 143.56 (4) | O2xxxii—ER2—K3 | 130.25 (8) |
O1x—K2—O1xiv | 65.58 (7) | O2xxx—ER2—K3xxxiii | 49.75 (8) |
O1xi—K2—O1xiv | 143.56 (4) | O2iii—ER2—K3xxxiii | 130.25 (8) |
O1xii—K2—O1xiv | 143.56 (4) | O2xxi—ER2—K3xxxiii | 130.25 (8) |
O1xiii—K2—O1xiv | 65.58 (7) | O2iv—ER2—K3xxxiii | 130.25 (8) |
O1x—K2—O1xv | 143.56 (4) | O2xxxi—ER2—K3xxxiii | 49.75 (8) |
O1xi—K2—O1xv | 65.58 (7) | O2xxxii—ER2—K3xxxiii | 49.75 (8) |
O1xii—K2—O1xv | 65.58 (7) | K3—ER2—K3xxxiii | 180.0 |
O1xiii—K2—O1xv | 143.56 (4) | O2xxx—ER2—K1xxv | 174.43 (8) |
O1xiv—K2—O1xv | 102.59 (9) | O2iii—ER2—K1xxv | 47.04 (2) |
O1x—K2—O3xvi | 52.90 (5) | O2xxi—ER2—K1xxv | 47.04 (2) |
O1xi—K2—O3xvi | 116.39 (6) | O2iv—ER2—K1xxv | 105.06 (8) |
O1xii—K2—O3xvi | 52.91 (5) | O2xxxi—ER2—K1xxv | 93.09 (6) |
O1xiii—K2—O3xvi | 116.39 (6) | O2xxxii—ER2—K1xxv | 93.09 (6) |
O1xiv—K2—O3xvi | 99.13 (7) | K3—ER2—K1xxv | 55.313 (18) |
O1xv—K2—O3xvi | 99.13 (7) | K3xxxiii—ER2—K1xxv | 124.687 (18) |
O1x—K2—O3xvii | 99.13 (7) | O2xxx—ER2—K1xxxiv | 47.04 (2) |
O1xi—K2—O3xvii | 52.90 (5) | O2iii—ER2—K1xxxiv | 174.43 (8) |
O1xii—K2—O3xvii | 99.13 (7) | O2xxi—ER2—K1xxxiv | 93.09 (6) |
O1xiii—K2—O3xvii | 52.91 (5) | O2iv—ER2—K1xxxiv | 93.09 (6) |
O1xiv—K2—O3xvii | 116.39 (6) | O2xxxi—ER2—K1xxxiv | 105.06 (8) |
O1xv—K2—O3xvii | 116.39 (6) | O2xxxii—ER2—K1xxxiv | 47.04 (2) |
O3xvi—K2—O3xvii | 120.0 | K3—ER2—K1xxxiv | 124.687 (18) |
O1x—K2—O3iv | 116.39 (6) | K3xxxiii—ER2—K1xxxiv | 55.313 (18) |
O1xi—K2—O3iv | 99.13 (7) | K1xxv—ER2—K1xxxiv | 131.448 (11) |
O1xii—K2—O3iv | 116.39 (6) | O2xxx—ER2—K1xviii | 47.04 (2) |
O1xiii—K2—O3iv | 99.13 (7) | O2iii—ER2—K1xviii | 93.09 (6) |
O1xiv—K2—O3iv | 52.90 (5) | O2xxi—ER2—K1xviii | 174.43 (8) |
O1xv—K2—O3iv | 52.90 (5) | O2iv—ER2—K1xviii | 93.09 (6) |
O3xvi—K2—O3iv | 120.000 (1) | O2xxxi—ER2—K1xviii | 47.04 (2) |
O3xvii—K2—O3iv | 120.000 (1) | O2xxxii—ER2—K1xviii | 105.06 (8) |
O1x—K2—ER1xviii | 141.30 (4) | K3—ER2—K1xviii | 124.687 (18) |
O1xi—K2—ER1xviii | 38.70 (4) | K3xxxiii—ER2—K1xviii | 55.313 (18) |
O1xii—K2—ER1xviii | 38.70 (4) | K1xxv—ER2—K1xviii | 131.448 (11) |
O1xiii—K2—ER1xviii | 141.30 (4) | K1xxxiv—ER2—K1xviii | 90.81 (2) |
O1xiv—K2—ER1xviii | 141.30 (4) | O2xxx—ER2—K1xxxv | 105.06 (8) |
O1xv—K2—ER1xviii | 38.70 (4) | O2iii—ER2—K1xxxv | 93.09 (6) |
O3xvi—K2—ER1xviii | 90.0 | O2xxi—ER2—K1xxxv | 93.09 (6) |
O3xvii—K2—ER1xviii | 90.0 | O2iv—ER2—K1xxxv | 174.43 (8) |
O3iv—K2—ER1xviii | 90.0 | O2xxxi—ER2—K1xxxv | 47.04 (2) |
O1x—K2—ER1 | 38.70 (4) | O2xxxii—ER2—K1xxxv | 47.04 (2) |
O1xi—K2—ER1 | 141.30 (4) | K3—ER2—K1xxxv | 124.687 (18) |
O1xii—K2—ER1 | 141.30 (4) | K3xxxiii—ER2—K1xxxv | 55.313 (18) |
O1xiii—K2—ER1 | 38.70 (4) | K1xxv—ER2—K1xxxv | 69.37 (4) |
O1xiv—K2—ER1 | 38.70 (4) | K1xxxiv—ER2—K1xxxv | 90.81 (2) |
O1xv—K2—ER1 | 141.30 (4) | K1xviii—ER2—K1xxxv | 90.81 (2) |
O3xvi—K2—ER1 | 90.0 | O1vi—SI1—O1v | 110.45 (17) |
O3xvii—K2—ER1 | 90.0 | O1vi—SI1—O2 | 111.46 (11) |
O3iv—K2—ER1 | 90.0 | O1v—SI1—O2 | 111.46 (11) |
ER1xviii—K2—ER1 | 180.0 | O1vi—SI1—O3 | 106.47 (12) |
O1x—K2—SI1xvi | 26.13 (5) | O1v—SI1—O3 | 106.47 (12) |
O1xi—K2—SI1xvi | 130.89 (5) | O2—SI1—O3 | 110.3 (2) |
O1xii—K2—SI1xvi | 76.79 (5) | O1vi—SI1—K1 | 63.98 (9) |
O1xiii—K2—SI1xvi | 89.16 (5) | O1v—SI1—K1 | 63.98 (9) |
O1xiv—K2—SI1xvi | 84.75 (5) | O2—SI1—K1 | 169.62 (14) |
O1xv—K2—SI1xvi | 125.29 (5) | O3—SI1—K1 | 80.10 (15) |
O3xvi—K2—SI1xvi | 27.45 (3) | O1vi—SI1—K1ix | 63.88 (9) |
O3xvii—K2—SI1xvi | 107.29 (7) | O1v—SI1—K1ix | 63.88 (9) |
O3iv—K2—SI1xvi | 126.17 (7) | O2—SI1—K1ix | 90.43 (13) |
ER1xviii—K2—SI1xvi | 115.393 (18) | O3—SI1—K1ix | 159.29 (15) |
ER1—K2—SI1xvi | 64.608 (18) | K1—SI1—K1ix | 79.19 (4) |
O2xix—K3—O2iv | 180.00 (15) | O1vi—SI1—K1xxxvi | 140.04 (10) |
O2xix—K3—O2xx | 67.08 (10) | O1v—SI1—K1xxxvi | 53.04 (9) |
O2iv—K3—O2xx | 112.92 (10) | O2—SI1—K1xxxvi | 59.79 (4) |
O2xix—K3—O2iii | 112.92 (10) | O3—SI1—K1xxxvi | 113.08 (7) |
O2iv—K3—O2iii | 67.08 (10) | K1—SI1—K1xxxvi | 116.94 (3) |
O2xx—K3—O2iii | 180.00 (13) | K1ix—SI1—K1xxxvi | 76.81 (4) |
O2xix—K3—O2ix | 67.08 (11) | O1vi—SI1—K1xxxvii | 53.04 (9) |
O2iv—K3—O2ix | 112.92 (11) | O1v—SI1—K1xxxvii | 140.04 (10) |
O2xx—K3—O2ix | 67.08 (11) | O2—SI1—K1xxxvii | 59.79 (4) |
O2iii—K3—O2ix | 112.92 (10) | O3—SI1—K1xxxvii | 113.08 (7) |
O2xix—K3—O2xxi | 112.92 (11) | K1—SI1—K1xxxvii | 116.94 (3) |
O2iv—K3—O2xxi | 67.08 (11) | K1ix—SI1—K1xxxvii | 76.81 (4) |
O2xx—K3—O2xxi | 112.92 (10) | K1xxxvi—SI1—K1xxxvii | 112.71 (5) |
O2iii—K3—O2xxi | 67.08 (11) | O1vi—SI1—K2xxxviii | 52.51 (8) |
O2ix—K3—O2xxi | 180.00 (13) | O1v—SI1—K2xxxviii | 133.90 (9) |
O2xix—K3—K1xxii | 54.253 (17) | O2—SI1—K2xxxviii | 114.61 (7) |
O2iv—K3—K1xxii | 125.747 (17) | O3—SI1—K2xxxviii | 55.79 (4) |
O2xx—K3—K1xxii | 54.253 (17) | K1—SI1—K2xxxviii | 70.76 (2) |
O2iii—K3—K1xxii | 125.747 (17) | K1ix—SI1—K2xxxviii | 116.25 (2) |
O2ix—K3—K1xxii | 107.65 (7) | K1xxxvi—SI1—K2xxxviii | 166.57 (5) |
O2xxi—K3—K1xxii | 72.35 (7) | K1xxxvii—SI1—K2xxxviii | 69.70 (2) |
O2xix—K3—K1xvi | 125.747 (17) | O1vi—SI1—K2xxxix | 133.90 (9) |
O2iv—K3—K1xvi | 54.253 (17) | O1v—SI1—K2xxxix | 52.51 (8) |
O2xx—K3—K1xvi | 72.35 (7) | O2—SI1—K2xxxix | 114.62 (7) |
O2iii—K3—K1xvi | 107.65 (7) | O3—SI1—K2xxxix | 55.79 (4) |
O2ix—K3—K1xvi | 125.747 (17) | K1—SI1—K2xxxix | 70.76 (2) |
O2xxi—K3—K1xvi | 54.253 (17) | K1ix—SI1—K2xxxix | 116.25 (2) |
K1xxii—K3—K1xvi | 73.17 (2) | K1xxxvi—SI1—K2xxxix | 69.70 (2) |
O2xix—K3—K1xxiii | 54.253 (17) | K1xxxvii—SI1—K2xxxix | 166.57 (5) |
O2iv—K3—K1xxiii | 125.747 (17) | K2xxxviii—SI1—K2xxxix | 104.85 (3) |
O2xx—K3—K1xxiii | 107.65 (7) | O1vi—SI1—K3xl | 93.70 (9) |
O2iii—K3—K1xxiii | 72.35 (7) | O1v—SI1—K3xl | 93.70 (9) |
O2ix—K3—K1xxiii | 54.253 (17) | O2—SI1—K3xl | 33.42 (12) |
O2xxi—K3—K1xxiii | 125.747 (17) | O3—SI1—K3xl | 143.69 (15) |
K1xxii—K3—K1xxiii | 106.83 (2) | K1—SI1—K3xl | 136.21 (5) |
K1xvi—K3—K1xxiii | 180.00 (4) | K1ix—SI1—K3xl | 57.02 (3) |
O2xix—K3—K1xxiv | 107.65 (7) | K1xxxvi—SI1—K3xl | 56.79 (3) |
O2iv—K3—K1xxiv | 72.35 (7) | K1xxxvii—SI1—K3xl | 56.79 (3) |
O2xx—K3—K1xxiv | 54.253 (17) | K2xxxviii—SI1—K3xl | 126.367 (16) |
O2iii—K3—K1xxiv | 125.747 (17) | K2xxxix—SI1—K3xl | 126.368 (16) |
O2ix—K3—K1xxiv | 54.253 (17) | SI1x—O1—ER1xiv | 167.49 (14) |
O2xxi—K3—K1xxiv | 125.747 (17) | SI1x—O1—K1xli | 98.99 (11) |
K1xxii—K3—K1xxiv | 106.83 (2) | ER1xiv—O1—K1xli | 90.12 (8) |
K1xvi—K3—K1xxiv | 73.17 (2) | SI1x—O1—K2xiv | 101.35 (11) |
K1xxiii—K3—K1xxiv | 106.83 (2) | ER1xiv—O1—K2xiv | 87.12 (7) |
O2xix—K3—K1xxv | 72.35 (7) | K1xli—O1—K2xiv | 89.90 (7) |
O2iv—K3—K1xxv | 107.65 (7) | SI1x—O1—K1x | 86.81 (10) |
O2xx—K3—K1xxv | 125.747 (17) | ER1xiv—O1—K1x | 84.66 (7) |
O2iii—K3—K1xxv | 54.253 (17) | K1xli—O1—K1x | 173.33 (9) |
O2ix—K3—K1xxv | 125.747 (17) | K2xiv—O1—K1x | 85.71 (6) |
O2xxi—K3—K1xxv | 54.253 (17) | SI1x—O1—K1xlii | 87.47 (10) |
K1xxii—K3—K1xxv | 73.17 (2) | ER1xiv—O1—K1xlii | 83.45 (7) |
K1xvi—K3—K1xxv | 106.83 (2) | K1xli—O1—K1xlii | 93.27 (8) |
K1xxiii—K3—K1xxv | 73.17 (2) | K2xiv—O1—K1xlii | 170.05 (9) |
K1xxiv—K3—K1xxv | 180.00 (3) | K1x—O1—K1xlii | 90.25 (7) |
O2xix—K3—K1 | 125.747 (17) | SI1—O2—ER2xl | 142.0 (2) |
O2iv—K3—K1 | 54.253 (17) | SI1—O2—K3xl | 127.41 (18) |
O2xx—K3—K1 | 125.746 (17) | ER2xl—O2—K3xl | 90.61 (10) |
O2iii—K3—K1 | 54.254 (17) | SI1—O2—K1xxxvii | 91.55 (7) |
O2ix—K3—K1 | 72.35 (7) | ER2xl—O2—K1xxxvii | 98.27 (6) |
O2xxi—K3—K1 | 107.65 (7) | K3xl—O2—K1xxxvii | 76.73 (7) |
K1xxii—K3—K1 | 180.0 | SI1—O2—K1xxxvi | 91.55 (7) |
K1xvi—K3—K1 | 106.83 (2) | ER2xl—O2—K1xxxvi | 98.27 (6) |
K1xxiii—K3—K1 | 73.17 (2) | K3xl—O2—K1xxxvi | 76.73 (7) |
K1xxiv—K3—K1 | 73.17 (2) | K1xxxvii—O2—K1xxxvi | 148.71 (13) |
K1xxv—K3—K1 | 106.83 (2) | SI1—O3—SI1xviii | 135.0 (3) |
O1xxvi—ER1—O1x | 87.29 (12) | SI1—O3—K2xxxviii | 96.756 (16) |
O1xxvi—ER1—O1xxvii | 89.20 (8) | SI1xviii—O3—K2xxxviii | 96.756 (15) |
O1x—ER1—O1xxvii | 94.55 (12) | SI1—O3—K2xxxix | 96.757 (15) |
O1xxvi—ER1—O1xiii | 94.55 (12) | SI1xviii—O3—K2xxxix | 96.757 (15) |
O1x—ER1—O1xiii | 89.20 (8) | K2xxxviii—O3—K2xxxix | 144.22 (16) |
O1xxvii—ER1—O1xiii | 174.83 (12) | SI1—O3—K1 | 71.31 (10) |
O1xxvi—ER1—O1xxviii | 89.20 (8) | SI1xviii—O3—K1 | 153.73 (19) |
O1x—ER1—O1xxviii | 174.83 (12) | K2xxxviii—O3—K1 | 76.64 (7) |
O1xxvii—ER1—O1xxviii | 89.20 (8) | K2xxxix—O3—K1 | 76.64 (7) |
O1xiii—ER1—O1xxviii | 87.29 (12) | SI1—O3—K1xviii | 153.73 (19) |
O1xxvi—ER1—O1xiv | 174.83 (12) | SI1xviii—O3—K1xviii | 71.31 (10) |
O1x—ER1—O1xiv | 89.20 (8) | K2xxxviii—O3—K1xviii | 76.64 (7) |
O1xxvii—ER1—O1xiv | 87.29 (12) | K2xxxix—O3—K1xviii | 76.64 (7) |
O1xiii—ER1—O1xiv | 89.20 (8) | K1—O3—K1xviii | 82.41 (11) |
O1xxviii—ER1—O1xiv | 94.55 (12) | ||
O1vi—SI1—O2—ER2xl | −118.04 (11) | K1xxxvi—SI1—O3—SI1xviii | −64.81 (7) |
O1v—SI1—O2—ER2xl | 118.04 (11) | K1xxxvii—SI1—O3—SI1xviii | 64.81 (7) |
O3—SI1—O2—ER2xl | 0.000 (1) | K2xxxviii—SI1—O3—SI1xviii | 106.60 (9) |
K1—SI1—O2—ER2xl | 180.000 (1) | K2xxxix—SI1—O3—SI1xviii | −106.60 (9) |
K1ix—SI1—O2—ER2xl | 180.0 | K3xl—SI1—O3—SI1xviii | 0.000 (1) |
K1xxxvi—SI1—O2—ER2xl | 105.57 (7) | O1vi—SI1—O3—K2xxxviii | 14.46 (16) |
K1xxxvii—SI1—O2—ER2xl | −105.57 (7) | O1v—SI1—O3—K2xxxviii | 132.33 (11) |
K2xxxviii—SI1—O2—ER2xl | −60.66 (6) | O2—SI1—O3—K2xxxviii | −106.60 (9) |
K2xxxix—SI1—O2—ER2xl | 60.66 (6) | K1—SI1—O3—K2xxxviii | 73.40 (9) |
K3xl—SI1—O2—ER2xl | 180.000 (1) | K1ix—SI1—O3—K2xxxviii | 73.40 (9) |
O1vi—SI1—O2—K3xl | 61.96 (11) | K1xxxvi—SI1—O3—K2xxxviii | −171.41 (5) |
O1v—SI1—O2—K3xl | −61.96 (11) | K1xxxvii—SI1—O3—K2xxxviii | −41.79 (15) |
O3—SI1—O2—K3xl | 180.000 (1) | K2xxxix—SI1—O3—K2xxxviii | 146.79 (18) |
K1—SI1—O2—K3xl | 0.000 (1) | K3xl—SI1—O3—K2xxxviii | −106.60 (9) |
K1ix—SI1—O2—K3xl | 0.000 (1) | O1vi—SI1—O3—K2xxxix | −132.33 (11) |
K1xxxvi—SI1—O2—K3xl | −74.43 (7) | O1v—SI1—O3—K2xxxix | −14.46 (16) |
K1xxxvii—SI1—O2—K3xl | 74.43 (7) | O2—SI1—O3—K2xxxix | 106.60 (9) |
K2xxxviii—SI1—O2—K3xl | 119.34 (6) | K1—SI1—O3—K2xxxix | −73.40 (9) |
K2xxxix—SI1—O2—K3xl | −119.34 (6) | K1ix—SI1—O3—K2xxxix | −73.40 (9) |
O1vi—SI1—O2—K1xxxvii | −12.47 (15) | K1xxxvi—SI1—O3—K2xxxix | 41.79 (15) |
O1v—SI1—O2—K1xxxvii | −136.39 (11) | K1xxxvii—SI1—O3—K2xxxix | 171.42 (5) |
O3—SI1—O2—K1xxxvii | 105.57 (7) | K2xxxviii—SI1—O3—K2xxxix | −146.79 (18) |
K1—SI1—O2—K1xxxvii | −74.43 (7) | K3xl—SI1—O3—K2xxxix | 106.60 (9) |
K1ix—SI1—O2—K1xxxvii | −74.43 (7) | O1vi—SI1—O3—K1 | −58.93 (10) |
K1xxxvi—SI1—O2—K1xxxvii | −148.86 (14) | O1v—SI1—O3—K1 | 58.93 (10) |
K2xxxviii—SI1—O2—K1xxxvii | 44.91 (12) | O2—SI1—O3—K1 | 180.000 (1) |
K2xxxix—SI1—O2—K1xxxvii | 166.23 (5) | K1ix—SI1—O3—K1 | 0.000 (1) |
K3xl—SI1—O2—K1xxxvii | −74.43 (7) | K1xxxvi—SI1—O3—K1 | 115.19 (7) |
O1vi—SI1—O2—K1xxxvi | 136.39 (11) | K1xxxvii—SI1—O3—K1 | −115.19 (7) |
O1v—SI1—O2—K1xxxvi | 12.47 (15) | K2xxxviii—SI1—O3—K1 | −73.40 (9) |
O3—SI1—O2—K1xxxvi | −105.57 (7) | K2xxxix—SI1—O3—K1 | 73.40 (9) |
K1—SI1—O2—K1xxxvi | 74.43 (7) | K3xl—SI1—O3—K1 | 180.000 (1) |
K1ix—SI1—O2—K1xxxvi | 74.43 (7) | O1vi—SI1—O3—K1xviii | −58.93 (10) |
K1xxxvii—SI1—O2—K1xxxvi | 148.86 (14) | O1v—SI1—O3—K1xviii | 58.93 (10) |
K2xxxviii—SI1—O2—K1xxxvi | −166.23 (5) | O2—SI1—O3—K1xviii | 180.000 (1) |
K2xxxix—SI1—O2—K1xxxvi | −44.91 (12) | K1—SI1—O3—K1xviii | 0.000 (1) |
K3xl—SI1—O2—K1xxxvi | 74.43 (7) | K1ix—SI1—O3—K1xviii | 0.000 (1) |
O1vi—SI1—O3—SI1xviii | 121.07 (10) | K1xxxvi—SI1—O3—K1xviii | 115.19 (7) |
O1v—SI1—O3—SI1xviii | −121.07 (10) | K1xxxvii—SI1—O3—K1xviii | −115.19 (7) |
O2—SI1—O3—SI1xviii | 0.000 (1) | K2xxxviii—SI1—O3—K1xviii | −73.40 (9) |
K1—SI1—O3—SI1xviii | 180.000 (1) | K2xxxix—SI1—O3—K1xviii | 73.40 (9) |
K1ix—SI1—O3—SI1xviii | 180.000 (1) | K3xl—SI1—O3—K1xviii | 180.000 (1) |
Symmetry codes: (i) x−y, x−1, −z+1; (ii) −y+1, −x+1, −z+1; (iii) −y, x−y−1, z; (iv) −x+y+1, −x+1, z; (v) x, x−y, −z+1; (vi) y, −x+y, −z+1; (vii) −x+1, −x+y, z−1; (viii) −y+1, x−y, z−1; (ix) −x+1, −y, −z; (x) x−y, x, −z+1; (xi) y, −x+y+1, z−1/2; (xii) x−y, x, z−1/2; (xiii) y, −x+y+1, −z+1; (xiv) −x+1, −y+1, −z+1; (xv) −x+1, −y+1, z−1/2; (xvi) −y, x−y, z; (xvii) x, y+1, z; (xviii) x, y, −z+1/2; (xix) x−y−1, x−1, −z; (xx) y, −x+y+1, −z; (xxi) x−1, y, z; (xxii) −x, −y, −z; (xxiii) y, −x+y, −z; (xxiv) x−y, x, −z; (xxv) −x+y, −x, z; (xxvi) −x+1, −x+y+1, z−1; (xxvii) x−y, −y+1, z−1; (xxviii) y, x, z−1; (xxix) −x+1, −y+1, −z; (xxx) −x+y+1, −x+1, −z+1/2; (xxxi) −y, x−y−1, −z+1/2; (xxxii) x−1, y, −z+1/2; (xxxiii) −x, −y, z+1/2; (xxxiv) −y, x−y, −z+1/2; (xxxv) −x+y, −x, −z+1/2; (xxxvi) −y+1, x−y, z; (xxxvii) −x+y+1, −x, z; (xxxviii) x, y−1, z; (xxxix) x−y+1, −y+1, −z+1/2; (xl) x+1, y, z; (xli) y+1, −x+y+1, −z+1; (xlii) −x+y+1, −x+1, z+1. |
K1—O1i | 2.87943 (14) | K2—O1xii | 2.797 (3) |
K1—O1ii | 2.87943 (14) | K2—O2xiii | 3.32050 (5) |
K1—O1iii | 2.87943 (14) | K2—O2 | 3.32051 (6) |
K1—O1iv | 2.87943 (14) | K2—O2xiv | 3.32054 (6) |
K1—O1v | 2.87943 (14) | Er1—O1xv | 2.241 (2) |
K1—O1 | 2.87943 (14) | Er1—O1xvi | 2.241 (2) |
K1—O1vi | 3.041 (3) | Er1—O1iv | 2.241 (2) |
K1—O1vii | 3.041 (3) | Er1—O1vii | 2.241 (2) |
K1—O1viii | 3.041 (3) | Er1—O1x | 2.241 (2) |
K2—O1 | 2.797 (3) | Er1—O1 | 2.241 (2) |
K2—O1ix | 2.797 (3) | Si1—O1 | 1.613 (3) |
K2—O1x | 2.797 (3) | Si1—O1xvii | 1.613 (3) |
K2—O1xi | 2.797 (3) | Si1—O1v | 1.613 (3) |
K2—O1iv | 2.797 (3) | Si1—O2 | 1.6418 (17) |
Symmetry codes: (i) -x+y, -x+1, z; (ii) x, y+1, z; (iii) -y+1, x-y+1, z; (iv) -y, x-y, z; (v) -x+y+1, -x+1, z; (vi) y, -x+y+1, -z; (vii) x-y, x, -z; (viii) -x+1, -y+1, -z; (ix) x, y, -z+1/2; (x) -x+y, -x, z; (xi) -y, x-y, -z+1/2; (xii) -x+y, -x, -z+1/2; (xiii) x-1, y-1, z; (xiv) x-1, y, z; (xv) -x, -y, -z; (xvi) y, -x+y, -z; (xvii) -y+1, x-y, z. |
K1—O1i | 2.742 (2) | K3—O2iii | 2.726 (3) |
K1—O1ii | 2.742 (2) | K3—O2xix | 2.726 (3) |
K1—O2iii | 2.9302 (13) | K3—O2xx | 2.726 (3) |
K1—O2iv | 2.9302 (13) | Er1—O1xxi | 2.236 (2) |
K1—O1v | 2.962 (2) | Er1—O1ix | 2.236 (2) |
K1—O1vi | 2.962 (2) | Er1—O1xxii | 2.236 (2) |
K1—O1vii | 3.014 (2) | Er1—O1xii | 2.236 (2) |
K1—O1viii | 3.014 (2) | Er1—O1xxiii | 2.236 (2) |
K2—O1ix | 2.899 (2) | Er1—O1xiii | 2.236 (2) |
K2—O1x | 2.899 (2) | Er2—O2xxiv | 2.279 (3) |
K2—O1xi | 2.899 (2) | Er2—O2iii | 2.279 (3) |
K2—O1xii | 2.899 (2) | Er2—O2xx | 2.279 (3) |
K2—O1xiii | 2.899 (2) | Er2—O2iv | 2.279 (3) |
K2—O1xiv | 2.899 (2) | Er2—O2xxv | 2.279 (3) |
K2—O3xv | 2.9830 (14) | Er2—O2xxvi | 2.279 (3) |
K2—O3xvi | 2.9830 (14) | Si1—O1vi | 1.609 (2) |
K2—O3iv | 2.9830 (14) | Si1—O1v | 1.609 (2) |
K3—O2xvii | 2.726 (3) | Si1—O2 | 1.626 (3) |
K3—O2iv | 2.726 (3) | Si1—O3 | 1.663 (2) |
K3—O2xviii | 2.726 (3) |
Symmetry codes: (i) x-y, x-1, -z+1; (ii) -y+1, -x+1, -z+1; (iii) -y, x-y-1, z; (iv) -x+y+1, -x+1, z; (v) x, x-y, -z+1; (vi) y, -x+y, -z+1; (vii) -x+1, -x+y, z-1; (viii) -y+1, x-y, z-1; (ix) x-y, x, -z+1; (x) y, -x+y+1, z-1/2; (xi) x-y, x, z-1/2; (xii) y, -x+y+1, -z+1; (xiii) -x+1, -y+1, -z+1; (xiv) -x+1, -y+1, z-1/2; (xv) -y, x-y, z; (xvi) x, y+1, z; (xvii) x-y-1, x-1, -z; (xviii) y, -x+y+1, -z; (xix) -x+1, -y, -z; (xx) x-1, y, z; (xxi) -x+1, -x+y+1, z-1; (xxii) x-y, -y+1, z-1; (xxiii) y, x, z-1; (xxiv) -x+y+1, -x+1, -z+1/2; (xxv) -y, x-y-1, -z+1/2; (xxvi) x-1, y, -z+1/2. |
K1 | K2 | Er1 | Si1 | Σνij | |
O1 | 0.133 × 6 + 0.086 × 3 | 0.166 × 6 | 0.505 × 6 | 1.030 × 3 | 1.967 |
O2 | - | 0.040 × 3 | - | 0.953 | 2.026 |
Σνij | 1.056 (6) | 1.116 (12) | 3.03 (1) | 4.043 (1) |
K1 | K2 | K3 | Er1 | Er2 | Si1 | Σνij | |
O1 | 0.192 × 2 + 0.106 × 2 + 0.092 × 2 | 0.126 × 6 | - | 0.512 × 6 | - | 1.041 × 2 | 2.069 |
O2 | 0.116 × 2 | - | 0.201 × 6 | - | 0.455 × 6 | 0.995 | 1.883 |
O3 | - | 0.100 × 3 | - | - | - | 0.900 | 2.000 |
Σνij | 1.012 (1) | 1.056 (6) | 1.206 (21) | 3.072 (2) | 2.73 (9) | 3.977 (1) |
Compound | Space group | a (Å) | c (Å) | V (Å3) | Reference |
K3NdSi2O7 | P63/mcm | 10.025 (1) | 14.526 (1) | 1264.1 (3) | Hwang et al. (1987) |
K3SmSi2O7 | P63/mcm | 9.9764 (1) | 14.4844 (3) | 1248.47 (4) | Latshaw et al. (2016b) |
K3EuSi2O7 a | P63/mcm | 9.98 (1) | 14.44 (2) | 1245.54 (4) | Bondar et al. (1965) |
K3GdSi2O7 | P63/mcm | 9.9359 (2) | 14.4295 (4) | 1233.66 (5) | Vidican et al. (2003) |
K3TbSi2O7 | P63/mcm | 9.8873 (1) | 14.3856 (3) | 1217.91 (3) | Vidican et al. (2003) |
K3DySi2O7 | P63/mcm | 9.8673 (2) | 14.3572 (4) | 1210.59 (5) | Vidican et al. (2003) |
K3HoSi2O7 | P63/mcm | 9.8408 (3) | 14.3206 (6) | 1200.93 (7) | Vidican et al. (2003) |
K3Y0.9Dy0.1Si2O7 | P63/mcm | 9.8496 (2) | 14.3292 (4) | 1203.90 (6) | Latshaw et al. (2016a) |
K3YSi2O7 | P63/mcm | 9.8450 (2) | 14.3236 (3) | 1202.30 (5) | Latshaw et al. (2016a) |
K3ErSi2O7 | P63/mcm | 9.8212 (1) | 14.2986 (2) | 1194.41 (2) | Vidican et al. (2003) |
K3ErSi2O7 | P63/mcm | 9.8338 (2) | 14.2843 (4) | 1196.28 (6) | This work |
K3TmSi2O7 | P63/mcm | 9.8020 (1) | 14.2863 (4) | 1188.72 (4) | Vidican et al. (2003) |
K3YbSi2O7 | P63/mcm | 9.7819 (1) | 14.2401 (3) | 1180.02 (3) | Vidican et al. (2003) |
K3YSi2O7 | P63/mmc | 5.7627 (1) | 14.0205 (6) | 403.22 (2) | Latshaw et al. (2016a) |
K3ErSi2O7 | P63/mmc | 5.7513 (1) | 13.9960 (3) | 400.93 (2) | This work |
K3LuSi2O7 | P63/mmc | 5.7116 (1) | 13.8883 (6) | 392.37 (2) | Vidican et al. (2003) |
K3ScSi2O7 | P63/mmc | 5.6065 (1) | 13.6420 (4) | 371.357 (14) | Napper et al. (2004) |
Note: (a) only the lengths of the unit-cell axes are reported. |