Buy article online - an online subscription or single-article purchase is required to access this article.
A series of novel KSrY1–xErx(BO3)2 (x = 0–1) phosphors that emit near-infrared radiation was synthesized using solid-state methods. Pure Y and Er crystals were grown using a KF flux via the top-seeded solution growth technique. In situ high-temperature single crystal X-ray diffraction, Raman spectroscopy and DFT calculations were used for characterization. Within the series, a polymorphic phase transition from space group P21/m to R3m was discovered between 550 and 600°C. The concentration dependence of the luminescence intensity was measured for the samples. A strong emission of Er3+ electron transition 4I13/2 → 4I15/2 was detected within the 1529–1549 nm range, with the maximum observed for the KSrY0.4Er0.6(BO3)2 composition.
Supporting information
CCDC references: 2297551; 2297553; 2301869
Crystal data top
B2KO6SrY | F(000) = 308 |
Mr = 333.25 | Dx = 3.806 Mg m−3 |
Monoclinic, P21/m | Mo Kα radiation, λ = 0.71073 Å |
a = 6.5888 (4) Å | Cell parameters from 5687 reflections |
b = 5.3664 (3) Å | θ = 3.5–33.6° |
c = 8.5293 (5) Å | µ = 19.78 mm−1 |
β = 105.389 (6)° | T = 293 K |
V = 290.77 (3) Å3 | Plate, colorless |
Z = 2 | |
Data collection top
XtaLAB Synergy, Single source at home/near, HyPix diffractometer | Rint = 0.036 |
Radiation source: micro-focus sealed X-ray tube | θmax = 33.6°, θmin = 3.5° |
5687 measured reflections | h = −10→8 |
1104 independent reflections | k = −7→7 |
1001 reflections with I > 2σ(I) | l = −12→12 |
Refinement top
Refinement on F2 | 61 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.043 | w = 1/[σ2(Fo2) + (0.0679P)2 + 3.9242P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.118 | (Δ/σ)max < 0.001 |
S = 0.94 | Δρmax = 3.49 e Å−3 |
1104 reflections | Δρmin = −1.09 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Y1 | 0.24028 (7) | 0.750000 | 0.74603 (5) | 0.00508 (16) | |
Sr1 | 0.82250 (9) | 0.750000 | 0.95687 (7) | 0.01085 (18) | |
K1 | 0.3326 (2) | 0.250000 | 0.46984 (14) | 0.0091 (2) | |
B1 | 0.5802 (11) | 1.250000 | 0.8488 (8) | 0.0086 (11) | |
B2 | 0.0779 (11) | 0.750000 | 0.3270 (8) | 0.0093 (11) | |
O1 | −0.0112 (5) | 0.4717 (6) | 0.7537 (4) | 0.0124 (6) | |
O2 | 0.2481 (7) | 0.750000 | 1.0142 (5) | 0.0126 (8) | |
O3 | 0.4997 (5) | 1.0271 (6) | 0.7831 (4) | 0.0166 (6) | |
O4 | 0.2066 (8) | 0.750000 | 0.4820 (5) | 0.0144 (9) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Y1 | 0.0058 (3) | 0.0039 (3) | 0.0047 (3) | 0.000 | 0.00000 (18) | 0.000 |
Sr1 | 0.0112 (3) | 0.0089 (3) | 0.0113 (3) | 0.000 | 0.00088 (19) | 0.000 |
K1 | 0.0112 (5) | 0.0066 (5) | 0.0071 (5) | 0.000 | −0.0016 (4) | 0.000 |
B1 | 0.008 (2) | 0.007 (3) | 0.009 (3) | 0.000 | 0.001 (2) | 0.000 |
B2 | 0.010 (3) | 0.007 (3) | 0.011 (3) | 0.000 | 0.003 (2) | 0.000 |
O1 | 0.0142 (14) | 0.0092 (13) | 0.0118 (13) | −0.0059 (11) | 0.0001 (10) | −0.0003 (11) |
O2 | 0.016 (2) | 0.013 (2) | 0.0055 (17) | 0.000 | −0.0013 (15) | 0.000 |
O3 | 0.0146 (14) | 0.0084 (13) | 0.0222 (16) | −0.0061 (12) | −0.0028 (12) | 0.0001 (12) |
O4 | 0.020 (2) | 0.013 (2) | 0.0061 (18) | 0.000 | −0.0018 (16) | 0.000 |
Geometric parameters (Å, º) top
Y1—O4 | 2.204 (4) | Sr1—B1 | 3.133 (4) |
Y1—O3i | 2.224 (3) | Sr1—B1xi | 3.133 (4) |
Y1—O3 | 2.224 (3) | Sr1—B2xii | 3.159 (7) |
Y1—O1 | 2.245 (3) | K1—O4 | 2.8187 (16) |
Y1—O1i | 2.245 (3) | K1—O4xi | 2.8187 (16) |
Y1—O2 | 2.274 (4) | K1—O1xiii | 2.865 (3) |
Y1—Sr1ii | 3.6658 (8) | K1—O1iv | 2.865 (3) |
Y1—K1iii | 3.7254 (9) | K1—O3i | 2.867 (4) |
Y1—K1 | 3.7255 (9) | K1—O3xi | 2.867 (4) |
Y1—K1iv | 3.7347 (13) | K1—O4v | 2.954 (5) |
Y1—K1v | 3.7498 (14) | K1—O3v | 3.058 (4) |
Y1—Sr1 | 3.7800 (8) | K1—O3xiv | 3.058 (4) |
Sr1—O3 | 2.694 (3) | K1—B1xi | 3.211 (7) |
Sr1—O3i | 2.694 (3) | K1—B2xi | 3.227 (4) |
Sr1—O2vi | 2.716 (5) | K1—B2 | 3.227 (4) |
Sr1—O1vii | 2.725 (3) | B1—O3 | 1.367 (5) |
Sr1—O1viii | 2.725 (3) | B1—O3xv | 1.367 (5) |
Sr1—O1vi | 2.728 (3) | B1—O2x | 1.394 (8) |
Sr1—O1ix | 2.728 (3) | B2—O4 | 1.368 (8) |
Sr1—O2viii | 2.7455 (11) | B2—O1iv | 1.386 (5) |
Sr1—O2x | 2.7455 (11) | B2—O1xvi | 1.386 (5) |
| | | |
O4—Y1—O3i | 90.60 (13) | O1xiii—K1—O1iv | 62.85 (13) |
O4—Y1—O3 | 90.60 (13) | O4—K1—O3i | 67.21 (11) |
O3i—Y1—O3 | 83.93 (19) | O4xi—K1—O3i | 114.01 (12) |
O4—Y1—O1 | 98.90 (13) | O1xiii—K1—O3i | 150.57 (11) |
O3i—Y1—O1 | 95.53 (14) | O1iv—K1—O3i | 115.84 (9) |
O3—Y1—O1 | 170.49 (12) | O4—K1—O3xi | 114.01 (12) |
O4—Y1—O1i | 98.90 (13) | O4xi—K1—O3xi | 67.21 (11) |
O3i—Y1—O1i | 170.49 (12) | O1xiii—K1—O3xi | 115.84 (9) |
O3—Y1—O1i | 95.53 (14) | O1iv—K1—O3xi | 150.57 (11) |
O1—Y1—O1i | 83.43 (18) | O3i—K1—O3xi | 49.32 (14) |
O4—Y1—O2 | 175.68 (17) | O4—K1—O4v | 107.27 (10) |
O3i—Y1—O2 | 92.61 (13) | O4xi—K1—O4v | 107.27 (10) |
O3—Y1—O2 | 92.61 (13) | O1xiii—K1—O4v | 130.05 (10) |
O1—Y1—O2 | 77.92 (12) | O1iv—K1—O4v | 130.05 (10) |
O1i—Y1—O2 | 77.92 (12) | O3i—K1—O4v | 75.17 (11) |
O4—Y1—Sr1ii | 128.04 (13) | O3xi—K1—O4v | 75.17 (11) |
O3i—Y1—Sr1ii | 125.39 (10) | O4—K1—O3v | 130.84 (12) |
O3—Y1—Sr1ii | 125.39 (10) | O4xi—K1—O3v | 74.23 (11) |
O1—Y1—Sr1ii | 47.90 (9) | O1xiii—K1—O3v | 67.59 (9) |
O1i—Y1—Sr1ii | 47.90 (9) | O1iv—K1—O3v | 97.22 (10) |
O2—Y1—Sr1ii | 47.64 (12) | O3i—K1—O3v | 137.64 (6) |
O4—Y1—K1iii | 48.92 (4) | O3xi—K1—O3v | 109.46 (8) |
O3i—Y1—K1iii | 108.86 (10) | O4v—K1—O3v | 63.10 (10) |
O3—Y1—K1iii | 50.21 (9) | O4—K1—O3xiv | 74.23 (11) |
O1—Y1—K1iii | 138.01 (8) | O4xi—K1—O3xiv | 130.84 (12) |
O1i—Y1—K1iii | 77.57 (9) | O1xiii—K1—O3xiv | 97.22 (10) |
O2—Y1—K1iii | 132.22 (3) | O1iv—K1—O3xiv | 67.59 (9) |
Sr1ii—Y1—K1iii | 125.45 (2) | O3i—K1—O3xiv | 109.46 (9) |
O4—Y1—K1 | 48.92 (4) | O3xi—K1—O3xiv | 137.64 (6) |
O3i—Y1—K1 | 50.21 (9) | O4v—K1—O3xiv | 63.10 (10) |
O3—Y1—K1 | 108.86 (10) | O3v—K1—O3xiv | 58.19 (13) |
O1—Y1—K1 | 77.57 (9) | O4—K1—B1xi | 92.23 (10) |
O1i—Y1—K1 | 138.01 (8) | O4xi—K1—B1xi | 92.23 (10) |
O2—Y1—K1 | 132.22 (3) | O1xiii—K1—B1xi | 139.32 (11) |
Sr1ii—Y1—K1 | 125.45 (2) | O1iv—K1—B1xi | 139.32 (11) |
K1iii—Y1—K1 | 92.15 (3) | O3i—K1—B1xi | 25.19 (7) |
O4—Y1—K1iv | 71.43 (13) | O3xi—K1—B1xi | 25.19 (7) |
O3i—Y1—K1iv | 135.08 (9) | O4v—K1—B1xi | 68.34 (16) |
O3—Y1—K1iv | 135.08 (9) | O3v—K1—B1xi | 121.86 (13) |
O1—Y1—K1iv | 49.99 (8) | O3xiv—K1—B1xi | 121.86 (13) |
O1i—Y1—K1iv | 49.99 (8) | O4—K1—B2xi | 132.58 (15) |
O2—Y1—K1iv | 104.25 (12) | O4xi—K1—B2xi | 25.00 (14) |
Sr1ii—Y1—K1iv | 56.61 (2) | O1xiii—K1—B2xi | 25.42 (12) |
K1iii—Y1—K1iv | 90.08 (3) | O1iv—K1—B2xi | 87.93 (13) |
K1—Y1—K1iv | 90.08 (3) | O3i—K1—B2xi | 137.00 (15) |
O4—Y1—K1v | 51.93 (13) | O3xi—K1—B2xi | 92.15 (13) |
O3i—Y1—K1v | 54.63 (10) | O4v—K1—B2xi | 117.69 (12) |
O3—Y1—K1v | 54.63 (10) | O3v—K1—B2xi | 65.07 (14) |
O1—Y1—K1v | 132.09 (9) | O3xiv—K1—B2xi | 112.77 (15) |
O1i—Y1—K1v | 132.09 (9) | B1xi—K1—B2xi | 117.03 (13) |
O2—Y1—K1v | 132.39 (12) | O4—K1—B2 | 25.00 (14) |
Sr1ii—Y1—K1v | 179.97 (2) | O4xi—K1—B2 | 132.58 (15) |
K1iii—Y1—K1v | 54.53 (2) | O1xiii—K1—B2 | 87.93 (13) |
K1—Y1—K1v | 54.53 (2) | O1iv—K1—B2 | 25.42 (12) |
K1iv—Y1—K1v | 123.36 (3) | O3i—K1—B2 | 92.15 (13) |
O4—Y1—Sr1 | 107.49 (13) | O3xi—K1—B2 | 137.00 (15) |
O3i—Y1—Sr1 | 44.58 (9) | O4v—K1—B2 | 117.70 (12) |
O3—Y1—Sr1 | 44.58 (9) | O3v—K1—B2 | 112.77 (15) |
O1—Y1—Sr1 | 130.54 (8) | O3xiv—K1—B2 | 65.07 (14) |
O1i—Y1—Sr1 | 130.54 (8) | B1xi—K1—B2 | 117.03 (13) |
O2—Y1—Sr1 | 76.83 (12) | B2xi—K1—B2 | 112.5 (2) |
Sr1ii—Y1—Sr1 | 124.47 (2) | O3—B1—O3xv | 122.1 (6) |
K1iii—Y1—Sr1 | 89.17 (2) | O3—B1—O2x | 118.9 (3) |
K1—Y1—Sr1 | 89.17 (2) | O3xv—B1—O2x | 118.9 (3) |
K1iv—Y1—Sr1 | 178.92 (2) | O3—B1—Sr1iii | 169.1 (4) |
K1v—Y1—Sr1 | 55.56 (2) | O3xv—B1—Sr1iii | 58.9 (2) |
O3—Sr1—O3i | 66.99 (14) | O2x—B1—Sr1iii | 61.09 (13) |
O3—Sr1—O2vi | 136.54 (9) | O3—B1—Sr1 | 58.9 (2) |
O3i—Sr1—O2vi | 136.54 (9) | O3xv—B1—Sr1 | 169.1 (4) |
O3—Sr1—O1vii | 111.18 (9) | O2x—B1—Sr1 | 61.09 (13) |
O3i—Sr1—O1vii | 147.47 (11) | Sr1iii—B1—Sr1 | 117.8 (2) |
O2vi—Sr1—O1vii | 68.64 (10) | O3—B1—K1iii | 63.2 (3) |
O3—Sr1—O1viii | 147.47 (11) | O3xv—B1—K1iii | 63.2 (3) |
O3i—Sr1—O1viii | 111.18 (9) | O2x—B1—K1iii | 157.9 (4) |
O2vi—Sr1—O1viii | 68.64 (10) | Sr1iii—B1—K1iii | 112.30 (13) |
O1vii—Sr1—O1viii | 51.76 (14) | Sr1—B1—K1iii | 112.30 (13) |
O3—Sr1—O1vi | 110.13 (11) | O4—B2—O1iv | 120.9 (3) |
O3i—Sr1—O1vi | 74.92 (10) | O4—B2—O1xvi | 120.9 (3) |
O2vi—Sr1—O1vi | 62.92 (10) | O1iv—B2—O1xvi | 118.2 (5) |
O1vii—Sr1—O1vi | 130.61 (5) | O4—B2—Sr1xvii | 174.2 (5) |
O1viii—Sr1—O1vi | 99.96 (8) | O1iv—B2—Sr1xvii | 59.3 (3) |
O3—Sr1—O1ix | 74.92 (10) | O1xvi—B2—Sr1xvii | 59.3 (3) |
O3i—Sr1—O1ix | 110.13 (11) | O4—B2—K1iii | 60.55 (15) |
O2vi—Sr1—O1ix | 62.92 (10) | O1iv—B2—K1iii | 164.9 (4) |
O1vii—Sr1—O1ix | 99.96 (9) | O1xvi—B2—K1iii | 62.51 (19) |
O1viii—Sr1—O1ix | 130.61 (5) | Sr1xvii—B2—K1iii | 117.58 (13) |
O1vi—Sr1—O1ix | 66.39 (14) | O4—B2—K1 | 60.55 (15) |
O3—Sr1—O2viii | 117.45 (12) | O1iv—B2—K1 | 62.51 (19) |
O3i—Sr1—O2viii | 51.84 (12) | O1xvi—B2—K1 | 164.9 (4) |
O2vi—Sr1—O2viii | 100.10 (10) | Sr1xvii—B2—K1 | 117.58 (13) |
O1vii—Sr1—O2viii | 113.12 (11) | K1iii—B2—K1 | 112.5 (2) |
O1viii—Sr1—O2viii | 62.58 (11) | O4—B2—K1iv | 83.5 (4) |
O1vi—Sr1—O2viii | 68.18 (11) | O1iv—B2—K1iv | 93.4 (3) |
O1ix—Sr1—O2viii | 134.29 (12) | O1xvi—B2—K1iv | 93.4 (3) |
O3—Sr1—O2x | 51.84 (12) | Sr1xvii—B2—K1iv | 102.31 (18) |
O3i—Sr1—O2x | 117.45 (12) | K1iii—B2—K1iv | 101.61 (14) |
O2vi—Sr1—O2x | 100.10 (10) | K1—B2—K1iv | 101.61 (14) |
O1vii—Sr1—O2x | 62.58 (11) | B2iv—O1—Y1 | 134.1 (3) |
O1viii—Sr1—O2x | 113.12 (11) | B2iv—O1—Sr1viii | 94.8 (3) |
O1vi—Sr1—O2x | 134.29 (12) | Y1—O1—Sr1viii | 98.85 (11) |
O1ix—Sr1—O2x | 68.18 (11) | B2iv—O1—Sr1ii | 131.1 (3) |
O2viii—Sr1—O2x | 155.5 (2) | Y1—O1—Sr1ii | 94.49 (11) |
O3—Sr1—B1 | 25.74 (12) | Sr1viii—O1—Sr1ii | 80.04 (8) |
O3i—Sr1—B1 | 92.55 (13) | B2iv—O1—K1iv | 92.1 (3) |
O2vi—Sr1—B1 | 118.30 (12) | Y1—O1—K1iv | 93.14 (11) |
O1vii—Sr1—B1 | 88.12 (13) | Sr1viii—O1—K1iv | 155.43 (13) |
O1viii—Sr1—B1 | 135.63 (14) | Sr1ii—O1—K1iv | 77.69 (9) |
O1vi—Sr1—B1 | 122.75 (14) | B1x—O2—Y1 | 129.8 (4) |
O1ix—Sr1—B1 | 66.63 (14) | B1x—O2—Sr1ii | 136.1 (4) |
O2viii—Sr1—B1 | 141.09 (15) | Y1—O2—Sr1ii | 94.13 (15) |
O2x—Sr1—B1 | 26.40 (14) | B1x—O2—Sr1viii | 92.51 (11) |
O3—Sr1—B1xi | 92.55 (13) | Y1—O2—Sr1viii | 97.54 (9) |
O3i—Sr1—B1xi | 25.74 (12) | Sr1ii—O2—Sr1viii | 79.90 (10) |
O2vi—Sr1—B1xi | 118.30 (12) | B1x—O2—Sr1x | 92.51 (11) |
O1vii—Sr1—B1xi | 135.63 (14) | Y1—O2—Sr1x | 97.54 (9) |
O1viii—Sr1—B1xi | 88.12 (13) | Sr1ii—O2—Sr1x | 79.90 (10) |
O1vi—Sr1—B1xi | 66.63 (14) | Sr1viii—O2—Sr1x | 155.5 (2) |
O1ix—Sr1—B1xi | 122.75 (14) | B1—O3—Y1 | 147.5 (4) |
O2viii—Sr1—B1xi | 26.40 (14) | B1—O3—Sr1 | 95.4 (3) |
O2x—Sr1—B1xi | 141.09 (15) | Y1—O3—Sr1 | 100.01 (13) |
B1—Sr1—B1xi | 117.8 (2) | B1—O3—K1iii | 91.6 (3) |
O3—Sr1—B2xii | 133.10 (12) | Y1—O3—K1iii | 93.21 (11) |
O3i—Sr1—B2xii | 133.10 (12) | Sr1—O3—K1iii | 142.63 (15) |
O2vi—Sr1—B2xii | 64.48 (16) | B1—O3—K1v | 122.7 (4) |
O1vii—Sr1—B2xii | 25.93 (7) | Y1—O3—K1v | 89.00 (11) |
O1viii—Sr1—B2xii | 25.93 (7) | Sr1—O3—K1v | 74.89 (9) |
O1vi—Sr1—B2xii | 115.95 (12) | K1iii—O3—K1v | 70.54 (8) |
O1ix—Sr1—B2xii | 115.95 (12) | B2—O4—Y1 | 148.9 (4) |
O2viii—Sr1—B2xii | 88.18 (9) | B2—O4—K1iii | 94.45 (14) |
O2x—Sr1—B2xii | 88.18 (9) | Y1—O4—K1iii | 94.98 (10) |
B1—Sr1—B2xii | 112.88 (12) | B2—O4—K1 | 94.45 (14) |
B1xi—Sr1—B2xii | 112.88 (12) | Y1—O4—K1 | 94.98 (10) |
O4—K1—O4xi | 144.3 (2) | K1iii—O4—K1 | 144.3 (2) |
O4—K1—O1xiii | 110.36 (12) | B2—O4—K1v | 119.0 (4) |
O4xi—K1—O1xiii | 49.85 (11) | Y1—O4—K1v | 92.10 (16) |
O4—K1—O1iv | 49.85 (11) | K1iii—O4—K1v | 72.73 (10) |
O4xi—K1—O1iv | 110.36 (12) | K1—O4—K1v | 72.73 (10) |
Symmetry codes: (i) x, −y+3/2, z; (ii) x−1, y, z; (iii) x, y+1, z; (iv) −x, −y+1, −z+1; (v) −x+1, −y+1, −z+1; (vi) x+1, y, z; (vii) −x+1, y+1/2, −z+2; (viii) −x+1, −y+1, −z+2; (ix) x+1, −y+3/2, z; (x) −x+1, −y+2, −z+2; (xi) x, y−1, z; (xii) x+1, y, z+1; (xiii) −x, y−1/2, −z+1; (xiv) −x+1, y−1/2, −z+1; (xv) x, −y+5/2, z; (xvi) −x, y+1/2, −z+1; (xvii) x−1, y, z−1. |
Crystal data top
B6K3O18Sr3Y3 | Dx = 3.742 Mg m−3 |
Mr = 999.75 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m:H | Cell parameters from 1479 reflections |
a = 5.3798 (4) Å | θ = 3.5–29.5° |
c = 17.6988 (15) Å | µ = 19.45 mm−1 |
V = 443.62 (8) Å3 | T = 873 K |
Z = 1 | Plate, colorless |
F(000) = 462 | |
Data collection top
XtaLAB Synergy, Single source at home/near, HyPix diffractometer | Rint = 0.065 |
Radiation source: micro-focus sealed X-ray tube | θmax = 29.5°, θmin = 3.5° |
1479 measured reflections | h = −7→7 |
164 independent reflections | k = −6→6 |
154 reflections with I > 2σ(I) | l = −21→16 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.061P)2 + 1.4692P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.034 | (Δ/σ)max < 0.001 |
wR(F2) = 0.105 | Δρmax = 1.17 e Å−3 |
S = 1.25 | Δρmin = −1.10 e Å−3 |
164 reflections | Extinction correction: SHELXL-2018/3 (Sheldrick 2018), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
16 parameters | Extinction coefficient: 0.008 (3) |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Y1 | 0.666667 | 0.333333 | 0.833333 | 0.0192 (6) | |
K1 | 0.666667 | 0.333333 | 0.62068 (9) | 0.0368 (6) | 0.5 |
Sr1 | 0.666667 | 0.333333 | 0.62068 (9) | 0.0368 (6) | 0.5 |
O1 | 0.4806 (4) | 0.5194 (4) | 0.7531 (2) | 0.0465 (13) | |
B1 | 0.333333 | 0.666667 | 0.7544 (6) | 0.023 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Y1 | 0.0174 (6) | 0.0174 (6) | 0.0227 (8) | 0.0087 (3) | 0.000 | 0.000 |
K1 | 0.0320 (7) | 0.0320 (7) | 0.0463 (10) | 0.0160 (4) | 0.000 | 0.000 |
Sr1 | 0.0320 (7) | 0.0320 (7) | 0.0463 (10) | 0.0160 (4) | 0.000 | 0.000 |
O1 | 0.043 (2) | 0.043 (2) | 0.065 (3) | 0.030 (2) | −0.0091 (9) | 0.0091 (9) |
B1 | 0.023 (3) | 0.023 (3) | 0.022 (4) | 0.0116 (16) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Y1—O1i | 2.241 (3) | K1—O1viii | 2.7893 (11) |
Y1—O1ii | 2.241 (3) | K1—O1x | 2.7893 (11) |
Y1—O1iii | 2.241 (3) | K1—O1xi | 2.7893 (11) |
Y1—O1 | 2.241 (3) | K1—O1vi | 2.7893 (11) |
Y1—O1iv | 2.241 (3) | K1—O1xii | 2.7893 (11) |
Y1—O1v | 2.241 (3) | K1—O1v | 2.915 (4) |
Y1—K1 | 3.7638 (16) | K1—O1iv | 2.915 (5) |
Y1—K1iii | 3.7638 (16) | K1—O1 | 2.915 (4) |
Y1—K1vi | 3.7695 (9) | K1—B1vi | 3.193 (3) |
Y1—K1vii | 3.7695 (9) | K1—B1viii | 3.193 (3) |
Y1—K1viii | 3.7695 (9) | K1—B1xiii | 3.193 (3) |
K1—O1ix | 2.7893 (11) | O1—B1 | 1.373 (4) |
| | | |
O1i—Y1—O1ii | 84.12 (16) | O1ix—K1—O1iv | 71.96 (12) |
O1i—Y1—O1iii | 84.12 (16) | O1viii—K1—O1iv | 133.13 (5) |
O1ii—Y1—O1iii | 84.12 (16) | O1x—K1—O1iv | 104.17 (9) |
O1i—Y1—O1 | 95.88 (16) | O1xi—K1—O1iv | 104.17 (9) |
O1ii—Y1—O1 | 95.88 (16) | O1vi—K1—O1iv | 71.96 (12) |
O1iii—Y1—O1 | 180.0 | O1xii—K1—O1iv | 133.13 (5) |
O1i—Y1—O1iv | 180.0 | O1v—K1—O1iv | 62.00 (12) |
O1ii—Y1—O1iv | 95.88 (17) | O1ix—K1—O1 | 133.13 (5) |
O1iii—Y1—O1iv | 95.88 (16) | O1viii—K1—O1 | 104.17 (9) |
O1—Y1—O1iv | 84.12 (16) | O1x—K1—O1 | 133.13 (5) |
O1i—Y1—O1v | 95.88 (17) | O1xi—K1—O1 | 71.96 (12) |
O1ii—Y1—O1v | 180.00 (11) | O1vi—K1—O1 | 104.17 (9) |
O1iii—Y1—O1v | 95.88 (16) | O1xii—K1—O1 | 71.96 (12) |
O1—Y1—O1v | 84.12 (16) | O1v—K1—O1 | 62.00 (11) |
O1iv—Y1—O1v | 84.12 (16) | O1iv—K1—O1 | 62.00 (11) |
O1i—Y1—K1 | 129.33 (11) | O1ix—K1—B1vi | 25.40 (9) |
O1ii—Y1—K1 | 129.33 (11) | O1viii—K1—B1vi | 136.19 (16) |
O1iii—Y1—K1 | 129.33 (11) | O1x—K1—B1vi | 90.20 (10) |
O1—Y1—K1 | 50.67 (11) | O1xi—K1—B1vi | 90.20 (10) |
O1iv—Y1—K1 | 50.67 (11) | O1vi—K1—B1vi | 25.40 (9) |
O1v—Y1—K1 | 50.67 (11) | O1xii—K1—B1vi | 136.19 (16) |
O1i—Y1—K1iii | 50.67 (11) | O1v—K1—B1vi | 118.38 (17) |
O1ii—Y1—K1iii | 50.67 (11) | O1iv—K1—B1vi | 66.9 (2) |
O1iii—Y1—K1iii | 50.67 (11) | O1—K1—B1vi | 118.38 (17) |
O1—Y1—K1iii | 129.33 (11) | O1ix—K1—B1viii | 90.20 (10) |
O1iv—Y1—K1iii | 129.33 (11) | O1viii—K1—B1viii | 25.40 (9) |
O1v—Y1—K1iii | 129.33 (11) | O1x—K1—B1viii | 25.40 (9) |
K1—Y1—K1iii | 180.0 | O1xi—K1—B1viii | 136.19 (16) |
O1i—Y1—K1vi | 132.67 (3) | O1vi—K1—B1viii | 136.19 (16) |
O1ii—Y1—K1vi | 73.84 (11) | O1xii—K1—B1viii | 90.20 (10) |
O1iii—Y1—K1vi | 132.67 (3) | O1v—K1—B1viii | 66.9 (2) |
O1—Y1—K1vi | 47.33 (3) | O1iv—K1—B1viii | 118.38 (17) |
O1iv—Y1—K1vi | 47.33 (3) | O1—K1—B1viii | 118.38 (17) |
O1v—Y1—K1vi | 106.16 (11) | B1vi—K1—B1viii | 114.81 (15) |
K1—Y1—K1vi | 55.487 (19) | O1ix—K1—B1xiii | 136.19 (16) |
K1iii—Y1—K1vi | 124.513 (19) | O1viii—K1—B1xiii | 90.20 (10) |
O1i—Y1—K1vii | 132.67 (3) | O1x—K1—B1xiii | 136.19 (16) |
O1ii—Y1—K1vii | 132.67 (3) | O1xi—K1—B1xiii | 25.40 (9) |
O1iii—Y1—K1vii | 73.84 (11) | O1vi—K1—B1xiii | 90.20 (10) |
O1—Y1—K1vii | 106.16 (11) | O1xii—K1—B1xiii | 25.40 (9) |
O1iv—Y1—K1vii | 47.33 (3) | O1v—K1—B1xiii | 118.38 (17) |
O1v—Y1—K1vii | 47.33 (3) | O1iv—K1—B1xiii | 118.38 (17) |
K1—Y1—K1vii | 55.487 (19) | O1—K1—B1xiii | 66.9 (2) |
K1iii—Y1—K1vii | 124.512 (19) | B1vi—K1—B1xiii | 114.81 (15) |
K1vi—Y1—K1vii | 91.06 (3) | B1viii—K1—B1xiii | 114.81 (15) |
O1i—Y1—K1viii | 73.84 (11) | B1—O1—Y1 | 139.7 (5) |
O1ii—Y1—K1viii | 132.67 (3) | B1—O1—K1viii | 93.96 (15) |
O1iii—Y1—K1viii | 132.67 (3) | Y1—O1—K1viii | 96.46 (8) |
O1—Y1—K1viii | 47.33 (3) | B1—O1—K1vi | 93.96 (15) |
O1iv—Y1—K1viii | 106.16 (11) | Y1—O1—K1vi | 96.46 (8) |
O1v—Y1—K1viii | 47.33 (3) | K1viii—O1—K1vi | 149.32 (16) |
K1—Y1—K1viii | 55.487 (19) | B1—O1—K1 | 127.5 (5) |
K1iii—Y1—K1viii | 124.51 (2) | Y1—O1—K1 | 92.84 (14) |
K1vi—Y1—K1viii | 91.06 (3) | K1viii—O1—K1 | 75.84 (9) |
K1vii—Y1—K1viii | 91.06 (3) | K1vi—O1—K1 | 75.84 (9) |
O1ix—K1—O1viii | 113.66 (6) | O1xiv—B1—O1xv | 119.97 (3) |
O1ix—K1—O1x | 65.12 (16) | O1xiv—B1—O1 | 119.97 (3) |
O1viii—K1—O1x | 50.45 (17) | O1xv—B1—O1 | 119.97 (3) |
O1ix—K1—O1xi | 113.66 (6) | O1xiv—B1—K1xiii | 60.64 (11) |
O1viii—K1—O1xi | 113.66 (6) | O1xv—B1—K1xiii | 60.64 (11) |
O1x—K1—O1xi | 149.32 (16) | O1—B1—K1xiii | 165.6 (7) |
O1ix—K1—O1vi | 50.45 (17) | O1xiv—B1—K1vi | 60.64 (11) |
O1viii—K1—O1vi | 149.32 (16) | O1xv—B1—K1vi | 165.6 (7) |
O1x—K1—O1vi | 113.66 (6) | O1—B1—K1vi | 60.64 (11) |
O1xi—K1—O1vi | 65.12 (16) | K1xiii—B1—K1vi | 114.81 (15) |
O1ix—K1—O1xii | 149.32 (16) | O1xiv—B1—K1viii | 165.6 (7) |
O1viii—K1—O1xii | 65.12 (16) | O1xv—B1—K1viii | 60.64 (11) |
O1x—K1—O1xii | 113.66 (6) | O1—B1—K1viii | 60.64 (11) |
O1xi—K1—O1xii | 50.45 (17) | K1xiii—B1—K1viii | 114.81 (15) |
O1vi—K1—O1xii | 113.66 (6) | K1vi—B1—K1viii | 114.81 (15) |
O1ix—K1—O1v | 104.17 (9) | O1xiv—B1—K1xvi | 91.0 (5) |
O1viii—K1—O1v | 71.96 (12) | O1xv—B1—K1xvi | 91.0 (5) |
O1x—K1—O1v | 71.96 (12) | O1—B1—K1xvi | 91.0 (5) |
O1xi—K1—O1v | 133.13 (5) | K1xiii—B1—K1xvi | 103.4 (2) |
O1vi—K1—O1v | 133.13 (5) | K1vi—B1—K1xvi | 103.4 (2) |
O1xii—K1—O1v | 104.17 (9) | K1viii—B1—K1xvi | 103.4 (2) |
Symmetry codes: (i) y+1/3, −x+y+2/3, −z+5/3; (ii) x−y+1/3, x−1/3, −z+5/3; (iii) −x+4/3, −y+2/3, −z+5/3; (iv) −y+1, x−y, z; (v) −x+y+1, −x+1, z; (vi) −x+2/3, −y+1/3, −z+4/3; (vii) −x+5/3, −y+1/3, −z+4/3; (viii) −x+5/3, −y+4/3, −z+4/3; (ix) x−y+2/3, x−2/3, −z+4/3; (x) y+2/3, −x+y+1/3, −z+4/3; (xi) y−1/3, −x+y+1/3, −z+4/3; (xii) x−y+2/3, x+1/3, −z+4/3; (xiii) −x+2/3, −y+4/3, −z+4/3; (xiv) −x+y, −x+1, z; (xv) −y+1, x−y+1, z; (xvi) x−1/3, y+1/3, z+1/3. |
(KSrY_300K-after.cif)
top
Crystal data top
B2KO6SrY | F(000) = 308 |
Mr = 333.25 | Dx = 3.802 Mg m−3 |
Monoclinic, P21/m | Mo Kα radiation, λ = 0.71073 Å |
a = 6.5940 (4) Å | Cell parameters from 3080 reflections |
b = 5.3718 (3) Å | θ = 3.2–28.0° |
c = 8.5241 (5) Å | µ = 19.76 mm−1 |
β = 105.390 (7)° | T = 305 K |
V = 291.11 (3) Å3 | Plate, colorless |
Z = 2 | |
Data collection top
XtaLAB Synergy, Single source at home/near, HyPix diffractometer | Rint = 0.044 |
Radiation source: micro-focus sealed X-ray tube | θmax = 28.0°, θmin = 3.2° |
3080 measured reflections | h = −8→8 |
751 independent reflections | k = −6→6 |
645 reflections with I > 2σ(I) | l = −8→11 |
Refinement top
Refinement on F2 | 58 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.064 | w = 1/[σ2(Fo2) + (0.1199P)2 + 5.P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.181 | (Δ/σ)max < 0.001 |
S = 0.99 | Δρmax = 3.87 e Å−3 |
751 reflections | Δρmin = −1.48 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Y1 | 0.24074 (13) | 0.750000 | 0.74611 (10) | 0.0042 (4) | |
Sr1 | 0.82258 (17) | 0.750000 | 0.95711 (13) | 0.0115 (4) | |
K1 | 0.3325 (3) | 0.250000 | 0.4694 (3) | 0.0042 (5) | |
B1 | 0.576 (2) | 1.250000 | 0.8484 (15) | 0.008 (2)* | |
B2 | 0.078 (2) | 0.750000 | 0.3283 (16) | 0.008 (2) | |
O1 | −0.0102 (8) | 0.4707 (10) | 0.7528 (6) | 0.0112 (11) | |
O2 | 0.2497 (13) | 0.750000 | 1.0143 (9) | 0.0129 (16) | |
O3 | 0.4996 (9) | 1.0284 (11) | 0.7811 (7) | 0.0168 (13) | |
O4 | 0.2082 (14) | 0.750000 | 0.4819 (9) | 0.0153 (18) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Y1 | 0.0058 (6) | 0.0025 (7) | 0.0044 (6) | 0.000 | 0.0017 (4) | 0.000 |
Sr1 | 0.0137 (7) | 0.0091 (6) | 0.0117 (6) | 0.000 | 0.0032 (4) | 0.000 |
K1 | 0.0066 (11) | 0.0030 (11) | 0.0028 (10) | 0.000 | 0.0008 (9) | 0.000 |
B2 | 0.011 (5) | 0.008 (5) | 0.009 (5) | 0.000 | 0.009 (5) | 0.000 |
O1 | 0.015 (3) | 0.008 (3) | 0.009 (2) | −0.008 (2) | 0.001 (2) | 0.000 (2) |
O2 | 0.021 (4) | 0.010 (4) | 0.006 (3) | 0.000 | 0.000 (3) | 0.000 |
O3 | 0.014 (3) | 0.010 (3) | 0.023 (3) | −0.008 (2) | −0.003 (2) | 0.001 (2) |
O4 | 0.022 (5) | 0.014 (4) | 0.007 (3) | 0.000 | −0.002 (3) | 0.000 |
Geometric parameters (Å, º) top
Y1—O4 | 2.205 (8) | Sr1—B1 | 3.150 (7) |
Y1—O3 | 2.229 (6) | Sr1—B1xi | 3.150 (7) |
Y1—O3i | 2.229 (5) | Sr1—B2xii | 3.166 (14) |
Y1—O1i | 2.246 (5) | K1—O4xi | 2.819 (3) |
Y1—O1 | 2.246 (5) | K1—O4 | 2.819 (3) |
Y1—O2 | 2.271 (7) | K1—O3i | 2.852 (6) |
Y1—Sr1ii | 3.6702 (14) | K1—O3xi | 2.852 (6) |
Y1—K1iii | 3.7283 (16) | K1—O1xiii | 2.867 (6) |
Y1—K1 | 3.7283 (16) | K1—O1iv | 2.867 (6) |
Y1—K1iv | 3.739 (2) | K1—O4v | 2.946 (9) |
Y1—K1v | 3.747 (2) | K1—O3v | 3.046 (6) |
Y1—Sr1 | 3.7806 (14) | K1—O3xiv | 3.046 (6) |
Sr1—O3i | 2.707 (6) | K1—B1xi | 3.202 (13) |
Sr1—O3 | 2.707 (6) | K1—B2 | 3.225 (8) |
Sr1—O1vi | 2.725 (5) | K1—B2xi | 3.225 (8) |
Sr1—O1vii | 2.725 (5) | B1—O3xv | 1.358 (8) |
Sr1—O2viii | 2.728 (9) | B1—O3 | 1.358 (8) |
Sr1—O1viii | 2.742 (6) | B1—O2x | 1.407 (15) |
Sr1—O1ix | 2.742 (6) | B2—O4 | 1.361 (15) |
Sr1—O2vii | 2.7499 (19) | B2—O1iv | 1.386 (8) |
Sr1—O2x | 2.7499 (18) | B2—O1xvi | 1.386 (8) |
| | | |
O4—Y1—O3 | 90.0 (2) | O3i—K1—O1xiii | 150.37 (19) |
O4—Y1—O3i | 90.0 (2) | O3xi—K1—O1xiii | 115.62 (14) |
O3—Y1—O3i | 84.3 (3) | O4xi—K1—O1iv | 110.6 (2) |
O4—Y1—O1i | 98.8 (2) | O4—K1—O1iv | 49.77 (19) |
O3—Y1—O1i | 95.2 (2) | O3i—K1—O1iv | 115.62 (14) |
O3i—Y1—O1i | 171.16 (19) | O3xi—K1—O1iv | 150.37 (19) |
O4—Y1—O1 | 98.8 (2) | O1xiii—K1—O1iv | 63.1 (2) |
O3—Y1—O1 | 171.16 (19) | O4xi—K1—O4v | 107.05 (18) |
O3i—Y1—O1 | 95.2 (2) | O4—K1—O4v | 107.05 (18) |
O1i—Y1—O1 | 83.9 (3) | O3i—K1—O4v | 74.95 (18) |
O4—Y1—O2 | 176.1 (3) | O3xi—K1—O4v | 74.95 (18) |
O3—Y1—O2 | 92.9 (2) | O1xiii—K1—O4v | 130.33 (16) |
O3i—Y1—O2 | 92.9 (2) | O1iv—K1—O4v | 130.33 (17) |
O1i—Y1—O2 | 78.3 (2) | O4xi—K1—O3v | 73.86 (19) |
O1—Y1—O2 | 78.3 (2) | O4—K1—O3v | 131.1 (2) |
O4—Y1—Sr1ii | 128.2 (2) | O3i—K1—O3v | 137.35 (11) |
O3—Y1—Sr1ii | 125.63 (16) | O3xi—K1—O3v | 109.01 (14) |
O3i—Y1—Sr1ii | 125.63 (16) | O1xiii—K1—O3v | 67.88 (16) |
O1i—Y1—Sr1ii | 48.16 (14) | O1iv—K1—O3v | 97.89 (17) |
O1—Y1—Sr1ii | 48.17 (14) | O4v—K1—O3v | 63.08 (17) |
O2—Y1—Sr1ii | 47.9 (2) | O4xi—K1—O3xiv | 131.1 (2) |
O4—Y1—K1iii | 48.86 (7) | O4—K1—O3xiv | 73.86 (19) |
O3—Y1—K1iii | 49.77 (15) | O3i—K1—O3xiv | 109.01 (14) |
O3i—Y1—K1iii | 108.72 (16) | O3xi—K1—O3xiv | 137.35 (11) |
O1i—Y1—K1iii | 77.24 (14) | O1xiii—K1—O3xiv | 97.89 (17) |
O1—Y1—K1iii | 137.90 (14) | O1iv—K1—O3xiv | 67.88 (16) |
O2—Y1—K1iii | 132.18 (6) | O4v—K1—O3xiv | 63.08 (17) |
Sr1ii—Y1—K1iii | 125.39 (3) | O3v—K1—O3xiv | 58.8 (2) |
O4—Y1—K1 | 48.86 (7) | O4xi—K1—B1xi | 91.99 (18) |
O3—Y1—K1 | 108.72 (16) | O4—K1—B1xi | 91.99 (18) |
O3i—Y1—K1 | 49.77 (15) | O3i—K1—B1xi | 25.08 (12) |
O1i—Y1—K1 | 137.90 (14) | O3xi—K1—B1xi | 25.08 (12) |
O1—Y1—K1 | 77.24 (14) | O1xiii—K1—B1xi | 138.7 (2) |
O2—Y1—K1 | 132.18 (6) | O1iv—K1—B1xi | 138.7 (2) |
Sr1ii—Y1—K1 | 125.39 (3) | O4v—K1—B1xi | 68.7 (3) |
K1iii—Y1—K1 | 92.18 (5) | O3v—K1—B1xi | 122.0 (2) |
O4—Y1—K1iv | 71.7 (2) | O3xiv—K1—B1xi | 122.0 (2) |
O3—Y1—K1iv | 134.76 (15) | O4xi—K1—B2 | 132.8 (3) |
O3i—Y1—K1iv | 134.76 (15) | O4—K1—B2 | 24.9 (3) |
O1i—Y1—K1iv | 49.97 (14) | O3i—K1—B2 | 91.9 (2) |
O1—Y1—K1iv | 49.97 (14) | O3xi—K1—B2 | 136.8 (3) |
O2—Y1—K1iv | 104.3 (2) | O1xiii—K1—B2 | 88.2 (3) |
Sr1ii—Y1—K1iv | 56.48 (4) | O1iv—K1—B2 | 25.4 (2) |
K1iii—Y1—K1iv | 90.11 (4) | O4v—K1—B2 | 117.8 (2) |
K1—Y1—K1iv | 90.11 (4) | O3v—K1—B2 | 113.4 (3) |
O4—Y1—K1v | 51.8 (2) | O3xiv—K1—B2 | 65.1 (2) |
O3—Y1—K1v | 54.38 (16) | B1xi—K1—B2 | 116.6 (2) |
O3i—Y1—K1v | 54.38 (16) | O4xi—K1—B2xi | 24.9 (3) |
O1i—Y1—K1v | 131.83 (14) | O4—K1—B2xi | 132.8 (3) |
O1—Y1—K1v | 131.83 (14) | O3i—K1—B2xi | 136.8 (3) |
O2—Y1—K1v | 132.2 (2) | O3xi—K1—B2xi | 91.9 (2) |
Sr1ii—Y1—K1v | 179.98 (4) | O1xiii—K1—B2xi | 25.4 (2) |
K1iii—Y1—K1v | 54.60 (4) | O1iv—K1—B2xi | 88.2 (3) |
K1—Y1—K1v | 54.60 (4) | O4v—K1—B2xi | 117.8 (2) |
K1iv—Y1—K1v | 123.50 (6) | O3v—K1—B2xi | 65.1 (2) |
O4—Y1—Sr1 | 107.3 (2) | O3xiv—K1—B2xi | 113.4 (3) |
O3—Y1—Sr1 | 44.93 (15) | B1xi—K1—B2xi | 116.6 (2) |
O3i—Y1—Sr1 | 44.93 (15) | B2—K1—B2xi | 112.8 (4) |
O1i—Y1—Sr1 | 130.50 (14) | O3xv—B1—O3 | 122.4 (10) |
O1—Y1—Sr1 | 130.50 (14) | O3xv—B1—O2x | 118.7 (5) |
O2—Y1—Sr1 | 76.6 (2) | O3—B1—O2x | 118.7 (5) |
Sr1ii—Y1—Sr1 | 124.50 (4) | O3xv—B1—Sr1 | 167.3 (9) |
K1iii—Y1—Sr1 | 89.22 (4) | O3—B1—Sr1 | 58.8 (4) |
K1—Y1—Sr1 | 89.22 (4) | O2x—B1—Sr1 | 60.7 (2) |
K1iv—Y1—Sr1 | 179.02 (4) | O3xv—B1—Sr1iii | 58.8 (4) |
K1v—Y1—Sr1 | 55.52 (4) | O3—B1—Sr1iii | 167.3 (9) |
O3i—Sr1—O3 | 67.1 (2) | O2x—B1—Sr1iii | 60.7 (2) |
O3i—Sr1—O1vi | 147.59 (19) | Sr1—B1—Sr1iii | 117.0 (4) |
O3—Sr1—O1vi | 111.32 (15) | O3xv—B1—K1iii | 62.9 (5) |
O3i—Sr1—O1vii | 111.32 (15) | O3—B1—K1iii | 62.9 (5) |
O3—Sr1—O1vii | 147.59 (19) | O2x—B1—K1iii | 156.8 (9) |
O1vi—Sr1—O1vii | 51.6 (2) | Sr1—B1—K1iii | 112.2 (2) |
O3i—Sr1—O2viii | 136.24 (16) | Sr1iii—B1—K1iii | 112.2 (2) |
O3—Sr1—O2viii | 136.24 (16) | O3xv—B1—Sr1x | 87.7 (7) |
O1vi—Sr1—O2viii | 68.85 (17) | O3—B1—Sr1x | 87.7 (7) |
O1vii—Sr1—O2viii | 68.85 (17) | O2x—B1—Sr1x | 99.2 (7) |
O3i—Sr1—O1viii | 74.67 (17) | Sr1—B1—Sr1x | 104.9 (3) |
O3—Sr1—O1viii | 109.89 (17) | Sr1iii—B1—Sr1x | 104.9 (3) |
O1vi—Sr1—O1viii | 130.69 (9) | K1iii—B1—Sr1x | 104.1 (4) |
O1vii—Sr1—O1viii | 100.13 (14) | O4—B2—O1iv | 121.2 (5) |
O2viii—Sr1—O1viii | 62.83 (16) | O4—B2—O1xvi | 121.2 (5) |
O3i—Sr1—O1ix | 109.89 (17) | O1iv—B2—O1xvi | 117.6 (10) |
O3—Sr1—O1ix | 74.67 (17) | O4—B2—Sr1xvii | 173.5 (9) |
O1vi—Sr1—O1ix | 100.13 (14) | O1iv—B2—Sr1xvii | 59.0 (5) |
O1vii—Sr1—O1ix | 130.69 (9) | O1xvi—B2—Sr1xvii | 59.0 (5) |
O2viii—Sr1—O1ix | 62.83 (16) | O4—B2—K1iii | 60.6 (3) |
O1viii—Sr1—O1ix | 66.4 (2) | O1iv—B2—K1iii | 165.0 (8) |
O3i—Sr1—O2vii | 51.7 (2) | O1xvi—B2—K1iii | 62.7 (4) |
O3—Sr1—O2vii | 117.3 (2) | Sr1xvii—B2—K1iii | 117.3 (2) |
O1vi—Sr1—O2vii | 113.1 (2) | O4—B2—K1 | 60.6 (3) |
O1vii—Sr1—O2vii | 62.77 (19) | O1iv—B2—K1 | 62.7 (4) |
O2viii—Sr1—O2vii | 100.32 (18) | O1xvi—B2—K1 | 165.0 (8) |
O1viii—Sr1—O2vii | 68.29 (19) | Sr1xvii—B2—K1 | 117.3 (2) |
O1ix—Sr1—O2vii | 134.4 (2) | K1iii—B2—K1 | 112.8 (4) |
O3i—Sr1—O2x | 117.3 (2) | O4—B2—K1iv | 84.3 (7) |
O3—Sr1—O2x | 51.7 (2) | O1iv—B2—K1iv | 93.1 (6) |
O1vi—Sr1—O2x | 62.77 (19) | O1xvi—B2—K1iv | 93.1 (6) |
O1vii—Sr1—O2x | 113.1 (2) | Sr1xvii—B2—K1iv | 102.2 (4) |
O2viii—Sr1—O2x | 100.32 (18) | K1iii—B2—K1iv | 101.9 (3) |
O1viii—Sr1—O2x | 134.4 (2) | K1—B2—K1iv | 101.9 (3) |
O1ix—Sr1—O2x | 68.29 (19) | B2iv—O1—Y1 | 134.6 (6) |
O2vii—Sr1—O2x | 155.2 (3) | B2iv—O1—Sr1vii | 95.2 (5) |
O3i—Sr1—B1 | 92.2 (3) | Y1—O1—Sr1vii | 98.84 (18) |
O3—Sr1—B1 | 25.4 (2) | B2iv—O1—Sr1ii | 130.8 (6) |
O1vi—Sr1—B1 | 88.3 (2) | Y1—O1—Sr1ii | 94.23 (19) |
O1vii—Sr1—B1 | 135.5 (3) | Sr1vii—O1—Sr1ii | 79.87 (14) |
O2viii—Sr1—B1 | 118.8 (2) | B2iv—O1—K1iv | 91.9 (5) |
O1viii—Sr1—B1 | 122.9 (3) | Y1—O1—K1iv | 93.18 (18) |
O1ix—Sr1—B1 | 67.1 (3) | Sr1vii—O1—K1iv | 154.9 (2) |
O2vii—Sr1—B1 | 140.4 (3) | Sr1ii—O1—K1iv | 77.33 (15) |
O2x—Sr1—B1 | 26.5 (3) | B1x—O2—Y1 | 129.4 (7) |
O3i—Sr1—B1xi | 25.4 (2) | B1x—O2—Sr1ii | 136.6 (7) |
O3—Sr1—B1xi | 92.2 (3) | Y1—O2—Sr1ii | 94.0 (3) |
O1vi—Sr1—B1xi | 135.5 (3) | B1x—O2—Sr1vii | 92.8 (2) |
O1vii—Sr1—B1xi | 88.3 (2) | Y1—O2—Sr1vii | 97.48 (16) |
O2viii—Sr1—B1xi | 118.8 (2) | Sr1ii—O2—Sr1vii | 79.68 (18) |
O1viii—Sr1—B1xi | 67.1 (3) | B1x—O2—Sr1x | 92.8 (2) |
O1ix—Sr1—B1xi | 122.9 (3) | Y1—O2—Sr1x | 97.48 (16) |
O2vii—Sr1—B1xi | 26.5 (3) | Sr1ii—O2—Sr1x | 79.68 (18) |
O2x—Sr1—B1xi | 140.4 (3) | Sr1vii—O2—Sr1x | 155.2 (3) |
B1—Sr1—B1xi | 117.0 (4) | B1—O3—Y1 | 145.9 (7) |
O3i—Sr1—B2xii | 133.3 (2) | B1—O3—Sr1 | 95.9 (6) |
O3—Sr1—B2xii | 133.3 (2) | Y1—O3—Sr1 | 99.5 (2) |
O1vi—Sr1—B2xii | 25.85 (11) | B1—O3—K1iii | 92.0 (5) |
O1vii—Sr1—B2xii | 25.85 (11) | Y1—O3—K1iii | 93.60 (19) |
O2viii—Sr1—B2xii | 64.6 (3) | Sr1—O3—K1iii | 143.1 (2) |
O1viii—Sr1—B2xii | 115.9 (2) | B1—O3—K1v | 124.3 (7) |
O1ix—Sr1—B2xii | 115.9 (2) | Y1—O3—K1v | 89.12 (19) |
O2vii—Sr1—B2xii | 88.30 (17) | Sr1—O3—K1v | 74.83 (15) |
O2x—Sr1—B2xii | 88.30 (17) | K1iii—O3—K1v | 70.99 (14) |
B1—Sr1—B2xii | 113.0 (2) | B2—O4—Y1 | 148.0 (8) |
B1xi—Sr1—B2xii | 113.0 (2) | B2—O4—K1iii | 94.5 (3) |
O4xi—K1—O4 | 144.7 (4) | Y1—O4—K1iii | 95.05 (17) |
O4xi—K1—O3i | 114.0 (2) | B2—O4—K1 | 94.5 (3) |
O4—K1—O3i | 67.1 (2) | Y1—O4—K1 | 95.05 (17) |
O4xi—K1—O3xi | 67.1 (2) | K1iii—O4—K1 | 144.7 (3) |
O4—K1—O3xi | 114.0 (2) | B2—O4—K1v | 119.8 (7) |
O3i—K1—O3xi | 49.3 (2) | Y1—O4—K1v | 92.2 (3) |
O4xi—K1—O1xiii | 49.8 (2) | K1iii—O4—K1v | 72.95 (18) |
O4—K1—O1xiii | 110.6 (2) | K1—O4—K1v | 72.95 (18) |
Symmetry codes: (i) x, −y+3/2, z; (ii) x−1, y, z; (iii) x, y+1, z; (iv) −x, −y+1, −z+1; (v) −x+1, −y+1, −z+1; (vi) −x+1, y+1/2, −z+2; (vii) −x+1, −y+1, −z+2; (viii) x+1, y, z; (ix) x+1, −y+3/2, z; (x) −x+1, −y+2, −z+2; (xi) x, y−1, z; (xii) x+1, y, z+1; (xiii) −x, y−1/2, −z+1; (xiv) −x+1, y−1/2, −z+1; (xv) x, −y+5/2, z; (xvi) −x, y+1/2, −z+1; (xvii) x−1, y, z−1. |
Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.