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Two new titanates of strontium, lithium and a 3d metal, with the composition SrLiMTi4O11 (M = Cr, Fe), have been discovered. Single crystals were obtained by spontaneous crystallization from a high-temperature solution with LiBO2 as the solvent. The structure of SrLiCrTi4O11 was refined in the orthorhombic space group Pnma (Z = 4), while SrLiFeTi4O11 appeared to adopt a four-times larger orthorhombic unit cell with Pbcn (Z = 16). The structures can be described by a close-packed arrangement of Sr and O atoms. The unit cell contains six `compact planes' perpendicular to [100] in the layer sequence ABACBC [(chc)2]. Ti and Cr or Fe atoms occupy some of the interstitial octahedral sites created, whereas Li atoms are in tetrahedral sites. Depending on the synthesis conditions of SrLiCrTi4O11, the distribution of Cr and Ti atoms on the four possible crystallographic sites is not the same. Having a similar compact-planes sequence, SrLiCrTi4O11 and SrLiFeTi4O11 structures differ in the arrangement of Sr and O atoms per layer of close packing, which also induces a correlated variation in the Li-tetrahedra distribution.
Supporting information
For all compounds, data collection: Collect, Nonius B.V., 1999). Cell refinement: DENZO-SCALEPACK(Otwinowski,Minor,1997) for cr312; DENZO-SCALEPACK(Otwinovski,Minor,1997) for cr4d, srfei. Data reduction: DENZO-SCALEPACK(Otwinowski,Minor,1997) for cr312; DENZO-SCALEPACK(Otwinovski,Minor,1997) for cr4d, srfei. Program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a) for cr312; SHELXS97 (Sheldrick, 1997) for cr4d, srfei. Program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b) for cr312; SHELXL97 (Sheldrick, 1997) for cr4d, srfei.
Crystal data top
CrLiO11SrTi4 | Dx = 4.337 Mg m−3 |
Mr = 514.16 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pnma | Cell parameters from 4 reflections |
a = 13.818 (1) Å | θ = 1–2° |
b = 5.755 (1) Å | µ = 11.73 mm−1 |
c = 9.901 (1) Å | T = 293 K |
V = 787.35 (17) Å3 | Oval block, dark green |
Z = 4 | 0.09 × 0.08 × 0.07 mm |
F(000) = 876 | |
Data collection top
Four-circle diffractometer | 1393 reflections with I > 2σ(I) |
phi and ω scans | Rint = 0.025 |
Absorption correction: multi-scan ? | θmax = 32.0°, θmin = 2.5° |
Tmin = 0.35, Tmax = 0.44 | h = −20→20 |
10321 measured reflections | k = −8→8 |
1493 independent reflections | l = −14→14 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0153P)2 + 2.5599P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.023 | (Δ/σ)max = 0.001 |
wR(F2) = 0.056 | Δρmax = 0.63 e Å−3 |
S = 1.20 | Δρmin = −0.63 e Å−3 |
1493 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
98 parameters | Extinction coefficient: 0.0030 (3) |
Crystal data top
CrLiO11SrTi4 | V = 787.35 (17) Å3 |
Mr = 514.16 | Z = 4 |
Orthorhombic, Pnma | Mo Kα radiation |
a = 13.818 (1) Å | µ = 11.73 mm−1 |
b = 5.755 (1) Å | T = 293 K |
c = 9.901 (1) Å | 0.09 × 0.08 × 0.07 mm |
Data collection top
Four-circle diffractometer | 1493 independent reflections |
Absorption correction: multi-scan ? | 1393 reflections with I > 2σ(I) |
Tmin = 0.35, Tmax = 0.44 | Rint = 0.025 |
10321 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.023 | 98 parameters |
wR(F2) = 0.056 | 0 restraints |
S = 1.20 | Δρmax = 0.63 e Å−3 |
1493 reflections | Δρmin = −0.63 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Sr | 0.09471 (3) | 0.25 | 0.10275 (5) | 0.01091 (12) | |
Ti1 | 0.00055 (6) | 0.25 | 0.77075 (8) | 0.00826 (16) | 0.67 |
Cr1 | 0.00055 (6) | 0.25 | 0.77075 (8) | 0.00826 (16) | 0.33 |
Ti2 | 0.33115 (6) | 0.25 | 0.89032 (8) | 0.00912 (16) | 0.67 |
Cr2 | 0.33115 (6) | 0.25 | 0.89032 (8) | 0.00912 (16) | 0.33 |
Ti3 | 0.33494 (6) | 0.25 | 0.42830 (8) | 0.00835 (16) | 0.67 |
Cr3 | 0.33494 (6) | 0.25 | 0.42830 (8) | 0.00835 (16) | 0.33 |
Ti4 | 0.17185 (4) | 0.00092 (10) | 0.66165 (6) | 0.00814 (13) | |
Li | 0.0405 (7) | 0.25 | 0.4219 (9) | 0.0126 (16) | |
O1 | 0.0863 (2) | 0.25 | 0.6048 (3) | 0.0051 (5) | |
O2 | 0.2455 (2) | 0.25 | 0.7430 (3) | 0.0059 (5) | |
O3 | 0.2609 (2) | 0.25 | 0.2539 (3) | 0.0053 (5) | |
O4 | 0.3979 (2) | 0.25 | 0.0686 (3) | 0.0057 (5) | |
O5 | 0.4337 (2) | 0.25 | 0.5611 (3) | 0.0096 (6) | |
O6 | 0.24427 (16) | 0.0019 (4) | 0.9997 (2) | 0.0065 (4) | |
O7 | 0.41442 (15) | 0.0066 (4) | 0.3269 (2) | 0.0075 (4) | |
O8 | 0.41419 (15) | 0.0275 (4) | 0.8156 (2) | 0.0061 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sr | 0.0103 (2) | 0.0108 (2) | 0.0116 (2) | 0 | 0.00077 (15) | 0 |
Ti1 | 0.0081 (3) | 0.0092 (3) | 0.0075 (3) | 0 | 0.0008 (3) | 0 |
Cr1 | 0.0081 (3) | 0.0092 (3) | 0.0075 (3) | 0 | 0.0008 (3) | 0 |
Ti2 | 0.0076 (3) | 0.0131 (4) | 0.0067 (3) | 0 | −0.0009 (2) | 0 |
Cr2 | 0.0076 (3) | 0.0131 (4) | 0.0067 (3) | 0 | −0.0009 (2) | 0 |
Ti3 | 0.0080 (3) | 0.0094 (3) | 0.0076 (3) | 0 | −0.0011 (3) | 0 |
Cr3 | 0.0080 (3) | 0.0094 (3) | 0.0076 (3) | 0 | −0.0011 (3) | 0 |
Ti4 | 0.0082 (2) | 0.0086 (2) | 0.0076 (2) | 0.00075 (18) | −0.00053 (18) | −0.00020 (18) |
Li | 0.017 (4) | 0.012 (4) | 0.009 (3) | 0 | −0.005 (3) | 0 |
O1 | 0.0048 (12) | 0.0054 (13) | 0.0051 (13) | 0 | −0.0008 (10) | 0 |
O2 | 0.0063 (12) | 0.0055 (12) | 0.0058 (12) | 0 | −0.0009 (10) | 0 |
O3 | 0.0046 (12) | 0.0053 (12) | 0.0060 (12) | 0 | 0.0001 (10) | 0 |
O4 | 0.0042 (12) | 0.0067 (13) | 0.0061 (13) | 0 | −0.0005 (10) | 0 |
O5 | 0.0076 (13) | 0.0150 (15) | 0.0063 (13) | 0 | −0.0034 (11) | 0 |
O6 | 0.0073 (9) | 0.0056 (8) | 0.0065 (8) | −0.0010 (7) | −0.0008 (7) | −0.0003 (7) |
O7 | 0.0064 (8) | 0.0062 (9) | 0.0098 (9) | 0.0014 (7) | 0.0003 (7) | −0.0015 (8) |
O8 | 0.0054 (8) | 0.0054 (9) | 0.0075 (9) | −0.0003 (7) | 0.0003 (7) | −0.0003 (7) |
Geometric parameters (Å, º) top
Sr—O8i | 2.647 (2) | Ti3—Ti4i | 3.0107 (9) |
Sr—O8ii | 2.647 (2) | Ti3—Srxvii | 3.4941 (7) |
Sr—O6iii | 2.711 (2) | Ti3—Srxiii | 3.4941 (7) |
Sr—O6iv | 2.711 (2) | Ti4—O2 | 1.934 (2) |
Sr—O3 | 2.741 (3) | Ti4—O1 | 1.941 (2) |
Sr—O5v | 2.753 (3) | Ti4—O3xiii | 1.945 (2) |
Sr—O5ii | 2.9334 (8) | Ti4—O4xiii | 1.966 (2) |
Sr—O5vi | 2.9334 (8) | Ti4—O6ii | 1.978 (2) |
Sr—O7v | 2.942 (2) | Ti4—O7xiii | 2.025 (2) |
Sr—O7vii | 2.942 (2) | Ti4—Ti4xiv | 2.8669 (13) |
Sr—O7ii | 3.108 (2) | Ti4—Ti4xviii | 2.8881 (13) |
Sr—O7i | 3.108 (2) | Li—O1 | 1.919 (9) |
Sr—Li | 3.248 (9) | Li—O4v | 1.972 (9) |
Sr—Ti1viii | 3.4031 (6) | Li—O8ii | 2.013 (6) |
Sr—Ti1ix | 3.4031 (6) | Li—O8i | 2.013 (6) |
Ti1—O5x | 1.904 (3) | Li—Ti4xiv | 3.314 (8) |
Ti1—O8x | 1.948 (2) | Li—Ti4viii | 3.373 (8) |
Ti1—O8xi | 1.948 (2) | Li—Ti4xix | 3.373 (8) |
Ti1—O7xii | 1.967 (2) | Li—Ti2vi | 3.395 (5) |
Ti1—O7xiii | 1.967 (2) | O1—Ti4xiv | 1.941 (2) |
Ti1—O1 | 2.025 (3) | O2—Ti4xiv | 1.934 (2) |
Ti1—Cr2x | 2.8323 (11) | O3—Ti4ii | 1.945 (2) |
Ti1—Ti2x | 2.8323 (11) | O3—Ti4i | 1.945 (2) |
Ti1—Ti4xiv | 2.9706 (9) | O4—Ti4i | 1.966 (2) |
Ti1—Ti4 | 2.9706 (9) | O4—Ti4ii | 1.966 (2) |
Ti2—O8 | 1.872 (2) | O4—Lixx | 1.972 (9) |
Ti2—O8xiv | 1.872 (2) | O4—Ti2iv | 1.991 (3) |
Ti2—O2 | 1.879 (3) | O5—Ti1xvi | 1.904 (3) |
Ti2—O4xv | 1.991 (3) | O5—Srxx | 2.753 (3) |
Ti2—O6xiv | 2.157 (2) | O5—Srxiii | 2.9334 (8) |
Ti2—O6 | 2.157 (2) | O5—Srxvii | 2.9334 (8) |
Ti2—Cr1xvi | 2.8323 (11) | O6—Ti3xiii | 1.949 (2) |
Ti2—Ti1xvi | 2.8323 (11) | O6—Ti4xiii | 1.978 (2) |
Ti2—Ti4xii | 3.0503 (9) | O6—Srxv | 2.711 (2) |
Ti2—Ti4xiii | 3.0503 (9) | O7—Ti1ii | 1.967 (2) |
Ti3—O5 | 1.895 (3) | O7—Ti4ii | 2.025 (2) |
Ti3—O6i | 1.949 (2) | O7—Srxx | 2.942 (2) |
Ti3—O6ii | 1.949 (2) | O7—Srxiii | 3.108 (2) |
Ti3—O3 | 2.007 (3) | O8—Ti1xvi | 1.948 (2) |
Ti3—O7 | 2.043 (2) | O8—Lixiii | 2.013 (6) |
Ti3—O7xiv | 2.043 (2) | O8—Srxiii | 2.647 (2) |
Ti3—Ti4ii | 3.0107 (9) | | |
| | | |
O8i—Sr—O8ii | 74.21 (10) | O8xiv—Ti2—Ti4xiii | 132.87 (7) |
O8i—Sr—O6iii | 90.99 (7) | O2—Ti2—Ti4xiii | 132.48 (8) |
O8ii—Sr—O6iii | 130.74 (6) | O4xv—Ti2—Ti4xiii | 39.26 (6) |
O8i—Sr—O6iv | 130.74 (6) | O6xiv—Ti2—Ti4xiii | 82.15 (6) |
O8ii—Sr—O6iv | 90.99 (7) | O6—Ti2—Ti4xiii | 40.25 (6) |
O6iii—Sr—O6iv | 63.56 (9) | Cr1xvi—Ti2—Ti4xiii | 120.47 (3) |
O8i—Sr—O3 | 66.68 (7) | Ti1xvi—Ti2—Ti4xiii | 120.47 (3) |
O8ii—Sr—O3 | 66.68 (7) | Ti4xii—Ti2—Ti4xiii | 56.51 (3) |
O6iii—Sr—O3 | 64.33 (7) | O5—Ti3—O6i | 98.79 (10) |
O6iv—Sr—O3 | 64.33 (7) | O5—Ti3—O6ii | 98.79 (10) |
O8i—Sr—O5v | 115.57 (7) | O6i—Ti3—O6ii | 96.09 (13) |
O8ii—Sr—O5v | 115.57 (7) | O5—Ti3—O3 | 164.56 (14) |
O6iii—Sr—O5v | 113.22 (7) | O6i—Ti3—O3 | 91.48 (9) |
O6iv—Sr—O5v | 113.22 (7) | O6ii—Ti3—O3 | 91.48 (9) |
O3—Sr—O5v | 176.99 (9) | O5—Ti3—O7 | 87.34 (10) |
O8i—Sr—O5ii | 134.23 (8) | O6i—Ti3—O7 | 171.79 (10) |
O8ii—Sr—O5ii | 60.93 (8) | O6ii—Ti3—O7 | 88.30 (9) |
O6iii—Sr—O5ii | 124.46 (8) | O3—Ti3—O7 | 81.45 (9) |
O6iv—Sr—O5ii | 62.14 (8) | O5—Ti3—O7xiv | 87.34 (10) |
O3—Sr—O5ii | 100.90 (6) | O6i—Ti3—O7xiv | 88.30 (9) |
O5v—Sr—O5ii | 78.98 (6) | O6ii—Ti3—O7xiv | 171.79 (10) |
O8i—Sr—O5vi | 60.93 (8) | O3—Ti3—O7xiv | 81.45 (9) |
O8ii—Sr—O5vi | 134.23 (8) | O7—Ti3—O7xiv | 86.53 (13) |
O6iii—Sr—O5vi | 62.14 (8) | O5—Ti3—Ti4ii | 129.10 (9) |
O6iv—Sr—O5vi | 124.46 (8) | O6i—Ti3—Ti4ii | 131.10 (7) |
O3—Sr—O5vi | 100.90 (6) | O6ii—Ti3—Ti4ii | 86.79 (7) |
O5v—Sr—O5vi | 78.98 (6) | O3—Ti3—Ti4ii | 39.62 (6) |
O5ii—Sr—O5vi | 157.59 (13) | O7—Ti3—Ti4ii | 42.03 (6) |
O8i—Sr—O7v | 93.40 (7) | O7xiv—Ti3—Ti4ii | 85.10 (7) |
O8ii—Sr—O7v | 59.00 (6) | O5—Ti3—Ti4i | 129.10 (9) |
O6iii—Sr—O7v | 170.20 (6) | O6i—Ti3—Ti4i | 86.79 (7) |
O6iv—Sr—O7v | 118.94 (6) | O6ii—Ti3—Ti4i | 131.10 (7) |
O3—Sr—O7v | 125.47 (7) | O3—Ti3—Ti4i | 39.62 (6) |
O5v—Sr—O7v | 56.99 (7) | O7—Ti3—Ti4i | 85.10 (7) |
O5ii—Sr—O7v | 56.82 (8) | O7xiv—Ti3—Ti4i | 42.03 (6) |
O5vi—Sr—O7v | 112.76 (8) | Ti4ii—Ti3—Ti4i | 57.32 (3) |
O8i—Sr—O7vii | 59.00 (6) | O5—Ti3—Srxvii | 57.09 (2) |
O8ii—Sr—O7vii | 93.40 (7) | O6i—Ti3—Srxvii | 50.54 (7) |
O6iii—Sr—O7vii | 118.94 (6) | O6ii—Ti3—Srxvii | 126.11 (7) |
O6iv—Sr—O7vii | 170.20 (6) | O3—Ti3—Srxvii | 124.550 (13) |
O3—Sr—O7vii | 125.47 (7) | O7—Ti3—Srxvii | 131.13 (7) |
O5v—Sr—O7vii | 56.99 (7) | O7xiv—Ti3—Srxvii | 61.89 (6) |
O5ii—Sr—O7vii | 112.76 (8) | Ti4ii—Ti3—Srxvii | 146.84 (2) |
O5vi—Sr—O7vii | 56.82 (8) | Ti4i—Ti3—Srxvii | 92.703 (17) |
O7v—Sr—O7vii | 56.86 (9) | O5—Ti3—Srxiii | 57.09 (2) |
O8i—Sr—O7ii | 169.93 (6) | O6i—Ti3—Srxiii | 126.11 (7) |
O8ii—Sr—O7ii | 114.28 (6) | O6ii—Ti3—Srxiii | 50.54 (7) |
O6iii—Sr—O7ii | 87.17 (6) | O3—Ti3—Srxiii | 124.550 (13) |
O6iv—Sr—O7ii | 56.63 (6) | O7—Ti3—Srxiii | 61.89 (6) |
O3—Sr—O7ii | 120.92 (7) | O7xiv—Ti3—Srxiii | 131.13 (7) |
O5v—Sr—O7ii | 56.59 (7) | Ti4ii—Ti3—Srxiii | 92.703 (17) |
O5ii—Sr—O7ii | 53.46 (7) | Ti4i—Ti3—Srxiii | 146.84 (2) |
O5vi—Sr—O7ii | 109.70 (8) | Srxvii—Ti3—Srxiii | 110.88 (3) |
O7v—Sr—O7ii | 86.99 (6) | O2—Ti4—O1 | 83.90 (10) |
O7vii—Sr—O7ii | 113.58 (4) | O2—Ti4—O3xiii | 95.93 (9) |
O8i—Sr—O7i | 114.28 (6) | O1—Ti4—O3xiii | 167.22 (13) |
O8ii—Sr—O7i | 169.93 (6) | O2—Ti4—O4xiii | 176.34 (13) |
O6iii—Sr—O7i | 56.63 (6) | O1—Ti4—O4xiii | 96.19 (10) |
O6iv—Sr—O7i | 87.17 (6) | O3xiii—Ti4—O4xiii | 84.79 (10) |
O3—Sr—O7i | 120.92 (7) | O2—Ti4—O6ii | 92.02 (11) |
O5v—Sr—O7i | 56.59 (7) | O1—Ti4—O6ii | 97.36 (11) |
O5ii—Sr—O7i | 109.70 (8) | O3xiii—Ti4—O6ii | 95.42 (11) |
O5vi—Sr—O7i | 53.46 (7) | O4xiii—Ti4—O6ii | 84.33 (11) |
O7v—Sr—O7i | 113.58 (4) | O2—Ti4—O7xiii | 89.38 (11) |
O7vii—Sr—O7i | 86.99 (6) | O1—Ti4—O7xiii | 83.77 (11) |
O7ii—Sr—O7i | 56.76 (8) | O3xiii—Ti4—O7xiii | 83.45 (11) |
O8i—Sr—Li | 38.24 (6) | O4xiii—Ti4—O7xiii | 94.27 (11) |
O8ii—Sr—Li | 38.24 (6) | O6ii—Ti4—O7xiii | 178.29 (10) |
O6iii—Sr—Li | 122.82 (13) | O2—Ti4—Ti4xiv | 42.15 (7) |
O6iv—Sr—Li | 122.82 (13) | O1—Ti4—Ti4xiv | 42.41 (7) |
O3—Sr—Li | 70.25 (17) | O3xiii—Ti4—Ti4xiv | 137.94 (7) |
O5v—Sr—Li | 112.75 (17) | O4xiii—Ti4—Ti4xiv | 137.28 (7) |
O5ii—Sr—Li | 96.08 (7) | O6ii—Ti4—Ti4xiv | 90.47 (7) |
O5vi—Sr—Li | 96.08 (7) | O7xiii—Ti4—Ti4xiv | 91.23 (7) |
O7v—Sr—Li | 64.79 (14) | O2—Ti4—Ti4xviii | 137.85 (7) |
O7vii—Sr—Li | 64.79 (14) | O1—Ti4—Ti4xviii | 137.59 (7) |
O7ii—Sr—Li | 147.76 (8) | O3xiii—Ti4—Ti4xviii | 42.06 (7) |
O7i—Sr—Li | 147.76 (8) | O4xiii—Ti4—Ti4xviii | 42.72 (7) |
O8i—Sr—Ti1viii | 101.49 (5) | O6ii—Ti4—Ti4xviii | 89.53 (7) |
O8ii—Sr—Ti1viii | 34.81 (5) | O7xiii—Ti4—Ti4xviii | 88.77 (7) |
O6iii—Sr—Ti1viii | 151.48 (5) | Ti4xiv—Ti4—Ti4xviii | 180 |
O6iv—Sr—Ti1viii | 89.31 (5) | O2—Ti4—Ti1 | 84.84 (8) |
O3—Sr—Ti1viii | 97.07 (4) | O1—Ti4—Ti1 | 42.59 (9) |
O5v—Sr—Ti1viii | 84.51 (4) | O3xiii—Ti4—Ti1 | 124.63 (9) |
O5ii—Sr—Ti1viii | 33.95 (6) | O4xiii—Ti4—Ti1 | 97.72 (8) |
O5vi—Sr—Ti1viii | 146.04 (7) | O6ii—Ti4—Ti1 | 139.95 (7) |
O7v—Sr—Ti1viii | 35.19 (4) | O7xiii—Ti4—Ti1 | 41.19 (6) |
O7vii—Sr—Ti1viii | 89.31 (5) | Ti4xiv—Ti4—Ti1 | 61.149 (14) |
O7ii—Sr—Ti1viii | 84.60 (4) | Ti4xviii—Ti4—Ti1 | 118.851 (14) |
O7i—Sr—Ti1viii | 135.20 (4) | O1—Li—O4v | 106.5 (4) |
Li—Sr—Ti1viii | 63.43 (5) | O1—Li—O8ii | 113.0 (3) |
O8i—Sr—Ti1ix | 34.81 (5) | O4v—Li—O8ii | 109.6 (3) |
O8ii—Sr—Ti1ix | 101.49 (5) | O1—Li—O8i | 113.0 (3) |
O6iii—Sr—Ti1ix | 89.31 (5) | O4v—Li—O8i | 109.6 (3) |
O6iv—Sr—Ti1ix | 151.48 (5) | O8ii—Li—O8i | 105.0 (4) |
O3—Sr—Ti1ix | 97.07 (4) | O1—Li—Sr | 147.4 (4) |
O5v—Sr—Ti1ix | 84.51 (4) | O4v—Li—Sr | 106.1 (3) |
O5ii—Sr—Ti1ix | 146.04 (7) | O8ii—Li—Sr | 54.5 (2) |
O5vi—Sr—Ti1ix | 33.95 (6) | O8i—Li—Sr | 54.5 (2) |
O7v—Sr—Ti1ix | 89.31 (5) | O1—Li—Ti4xiv | 31.04 (11) |
O7vii—Sr—Ti1ix | 35.19 (4) | O4v—Li—Ti4xiv | 120.9 (3) |
O7ii—Sr—Ti1ix | 135.20 (4) | O8ii—Li—Ti4xiv | 123.2 (3) |
O7i—Sr—Ti1ix | 84.60 (4) | O8i—Li—Ti4xiv | 82.0 (2) |
Li—Sr—Ti1ix | 63.43 (5) | Sr—Li—Ti4xiv | 124.8 (2) |
Ti1viii—Sr—Ti1ix | 115.46 (3) | O1—Li—Ti4 | 31.04 (11) |
O5x—Ti1—O8x | 94.98 (10) | O4v—Li—Ti4 | 120.9 (3) |
O5x—Ti1—O8xi | 94.98 (10) | O8ii—Li—Ti4 | 82.0 (2) |
O8x—Ti1—O8xi | 82.21 (13) | O8i—Li—Ti4 | 123.2 (3) |
O5x—Ti1—O7xii | 92.43 (10) | Sr—Li—Ti4 | 124.8 (2) |
O8x—Ti1—O7xii | 169.52 (10) | Ti4xiv—Li—Ti4 | 51.25 (13) |
O8xi—Ti1—O7xii | 89.79 (9) | O1—Li—Ti4viii | 121.2 (3) |
O5x—Ti1—O7xiii | 92.43 (10) | O4v—Li—Ti4viii | 31.01 (11) |
O8x—Ti1—O7xiii | 89.79 (9) | O8ii—Li—Ti4viii | 78.6 (2) |
O8xi—Ti1—O7xiii | 169.52 (10) | O8i—Li—Ti4viii | 118.8 (3) |
O7xii—Ti1—O7xiii | 97.30 (14) | Sr—Li—Ti4viii | 87.82 (19) |
O5x—Ti1—O1 | 173.20 (14) | Ti4xiv—Li—Ti4viii | 146.9 (3) |
O8x—Ti1—O1 | 90.13 (9) | Ti4—Li—Ti4viii | 117.84 (15) |
O8xi—Ti1—O1 | 90.13 (9) | O1—Li—Ti4xix | 121.2 (3) |
O7xii—Ti1—O1 | 83.10 (9) | O4v—Li—Ti4xix | 31.01 (11) |
O7xiii—Ti1—O1 | 83.10 (9) | O8ii—Li—Ti4xix | 118.8 (3) |
O5x—Ti1—Cr2x | 95.27 (11) | O8i—Li—Ti4xix | 78.6 (2) |
O8x—Ti1—Cr2x | 41.12 (7) | Sr—Li—Ti4xix | 87.82 (19) |
O8xi—Ti1—Cr2x | 41.12 (7) | Ti4xiv—Li—Ti4xix | 117.84 (15) |
O7xii—Ti1—Cr2x | 130.74 (7) | Ti4—Li—Ti4xix | 146.9 (3) |
O7xiii—Ti1—Cr2x | 130.74 (7) | Ti4viii—Li—Ti4xix | 50.70 (13) |
O1—Ti1—Cr2x | 91.53 (9) | O1—Li—Ti2vi | 85.1 (2) |
O5x—Ti1—Ti2x | 95.27 (11) | O4v—Li—Ti2vi | 121.76 (13) |
O8x—Ti1—Ti2x | 41.12 (7) | O8ii—Li—Ti2vi | 117.5 (4) |
O8xi—Ti1—Ti2x | 41.12 (7) | O8i—Li—Ti2vi | 27.94 (12) |
O7xii—Ti1—Ti2x | 130.74 (7) | Sr—Li—Ti2vi | 77.86 (16) |
O7xiii—Ti1—Ti2x | 130.74 (7) | Ti4xiv—Li—Ti2vi | 54.07 (9) |
O1—Ti1—Ti2x | 91.53 (9) | Ti4—Li—Ti2vi | 98.4 (2) |
Cr2x—Ti1—Ti2x | 0.000 (18) | Ti4viii—Li—Ti2vi | 142.6 (2) |
O5x—Ti1—Ti4xiv | 134.78 (8) | Ti4xix—Li—Ti2vi | 93.96 (8) |
O8x—Ti1—Ti4xiv | 130.22 (7) | Li—O1—Ti4xiv | 118.33 (18) |
O8xi—Ti1—Ti4xiv | 90.65 (7) | Li—O1—Ti4 | 118.33 (18) |
O7xii—Ti1—Ti4xiv | 42.66 (7) | Ti4xiv—O1—Ti4 | 95.18 (13) |
O7xiii—Ti1—Ti4xiv | 89.38 (7) | Li—O1—Ti1 | 124.9 (3) |
O1—Ti1—Ti4xiv | 40.45 (6) | Ti4xiv—O1—Ti1 | 96.96 (11) |
Cr2x—Ti1—Ti4xiv | 116.99 (3) | Ti4—O1—Ti1 | 96.96 (11) |
Ti2x—Ti1—Ti4xiv | 116.99 (3) | Ti2—O2—Ti4 | 130.92 (7) |
O5x—Ti1—Ti4 | 134.78 (8) | Ti2—O2—Ti4xiv | 130.92 (7) |
O8x—Ti1—Ti4 | 90.65 (7) | Ti4—O2—Ti4xiv | 95.70 (14) |
O8xi—Ti1—Ti4 | 130.22 (7) | Ti4ii—O3—Ti4i | 95.87 (13) |
O7xii—Ti1—Ti4 | 89.38 (7) | Ti4ii—O3—Ti3 | 99.23 (11) |
O7xiii—Ti1—Ti4 | 42.66 (7) | Ti4i—O3—Ti3 | 99.23 (11) |
O1—Ti1—Ti4 | 40.45 (6) | Ti4ii—O3—Sr | 98.27 (10) |
Cr2x—Ti1—Ti4 | 116.99 (3) | Ti4i—O3—Sr | 98.27 (10) |
Ti2x—Ti1—Ti4 | 116.99 (3) | Ti3—O3—Sr | 153.75 (14) |
Ti4xiv—Ti1—Ti4 | 57.70 (3) | Ti4i—O4—Ti4ii | 94.55 (14) |
O8—Ti2—O8xiv | 86.34 (14) | Ti4i—O4—Lixx | 117.87 (18) |
O8—Ti2—O2 | 94.55 (10) | Ti4ii—O4—Lixx | 117.87 (18) |
O8xiv—Ti2—O2 | 94.55 (10) | Ti4i—O4—Ti2iv | 100.86 (11) |
O8—Ti2—O4xv | 93.80 (9) | Ti4ii—O4—Ti2iv | 100.86 (11) |
O8xiv—Ti2—O4xv | 93.80 (10) | Lixx—O4—Ti2iv | 120.3 (3) |
O2—Ti2—O4xv | 168.53 (14) | Ti3—O5—Ti1xvi | 162.9 (2) |
O8—Ti2—O6xiv | 172.95 (10) | Ti3—O5—Srxx | 99.99 (13) |
O8xiv—Ti2—O6xiv | 94.97 (9) | Ti1xvi—O5—Srxx | 97.10 (13) |
O2—Ti2—O6xiv | 92.25 (9) | Ti3—O5—Srxiii | 90.06 (7) |
O4xv—Ti2—O6xiv | 79.20 (9) | Ti1xvi—O5—Srxiii | 86.67 (7) |
O8—Ti2—O6 | 94.97 (9) | Srxx—O5—Srxiii | 101.02 (6) |
O8xiv—Ti2—O6 | 172.95 (10) | Ti3—O5—Srxvii | 90.06 (7) |
O2—Ti2—O6 | 92.25 (9) | Ti1xvi—O5—Srxvii | 86.67 (7) |
O4xv—Ti2—O6 | 79.20 (9) | Srxx—O5—Srxvii | 101.02 (6) |
O6xiv—Ti2—O6 | 82.89 (12) | Srxiii—O5—Srxvii | 157.59 (13) |
O8—Ti2—Cr1xvi | 43.19 (7) | Ti3xiii—O6—Ti4xiii | 128.09 (12) |
O8xiv—Ti2—Cr1xvi | 43.19 (7) | Ti3xiii—O6—Ti2 | 128.50 (11) |
O2—Ti2—Cr1xvi | 94.79 (10) | Ti4xiii—O6—Ti2 | 94.95 (9) |
O4xv—Ti2—Cr1xvi | 96.67 (9) | Ti3xiii—O6—Srxv | 95.75 (8) |
O6xiv—Ti2—Cr1xvi | 137.96 (6) | Ti4xiii—O6—Srxv | 98.40 (8) |
O6—Ti2—Cr1xvi | 137.96 (6) | Ti2—O6—Srxv | 105.34 (9) |
O8—Ti2—Ti1xvi | 43.19 (7) | Ti1ii—O7—Ti4ii | 96.15 (10) |
O8xiv—Ti2—Ti1xvi | 43.19 (7) | Ti1ii—O7—Ti3 | 166.98 (13) |
O2—Ti2—Ti1xvi | 94.79 (10) | Ti4ii—O7—Ti3 | 95.47 (9) |
O4xv—Ti2—Ti1xvi | 96.67 (9) | Ti1ii—O7—Srxx | 85.33 (7) |
O6xiv—Ti2—Ti1xvi | 137.96 (6) | Ti4ii—O7—Srxx | 134.44 (10) |
O6—Ti2—Ti1xvi | 137.96 (6) | Ti3—O7—Srxx | 90.72 (8) |
Cr1xvi—Ti2—Ti1xvi | 0.00 (3) | Ti1ii—O7—Srxiii | 85.17 (8) |
O8—Ti2—Ti4xii | 132.87 (7) | Ti4ii—O7—Srxiii | 132.54 (10) |
O8xiv—Ti2—Ti4xii | 91.86 (7) | Ti3—O7—Srxiii | 82.65 (7) |
O2—Ti2—Ti4xii | 132.48 (8) | Srxx—O7—Srxiii | 93.01 (6) |
O4xv—Ti2—Ti4xii | 39.26 (6) | Ti2—O8—Ti1xvi | 95.69 (10) |
O6xiv—Ti2—Ti4xii | 40.25 (6) | Ti2—O8—Lixiii | 121.8 (3) |
O6—Ti2—Ti4xii | 82.15 (6) | Ti1xvi—O8—Lixiii | 124.1 (3) |
Cr1xvi—Ti2—Ti4xii | 120.47 (3) | Ti2—O8—Srxiii | 134.34 (10) |
Ti1xvi—Ti2—Ti4xii | 120.47 (3) | Ti1xvi—O8—Srxiii | 94.34 (8) |
O8—Ti2—Ti4xiii | 91.86 (7) | Lixiii—O8—Srxiii | 87.3 (2) |
Symmetry codes: (i) −x+1/2, y+1/2, z−1/2; (ii) −x+1/2, −y, z−1/2; (iii) x, −y+1/2, z−1; (iv) x, y, z−1; (v) x−1/2, y, −z+1/2; (vi) −x+1/2, −y+1, z−1/2; (vii) x−1/2, −y+1/2, −z+1/2; (viii) −x, −y, −z+1; (ix) −x, −y+1, −z+1; (x) x−1/2, y, −z+3/2; (xi) x−1/2, −y+1/2, −z+3/2; (xii) −x+1/2, y+1/2, z+1/2; (xiii) −x+1/2, −y, z+1/2; (xiv) x, −y+1/2, z; (xv) x, y, z+1; (xvi) x+1/2, y, −z+3/2; (xvii) −x+1/2, −y+1, z+1/2; (xviii) x, −y−1/2, z; (xix) −x, y+1/2, −z+1; (xx) x+1/2, y, −z+1/2. |
Crystal data top
CrLiO11SrTi4 | Dx = 4.343 Mg m−3 |
Mr = 514.16 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pnma | Cell parameters from 41 reflections |
a = 13.798 (2) Å | θ = 1.0–24.7° |
b = 5.763 (1) Å | µ = 11.75 mm−1 |
c = 9.890 (2) Å | T = 293 K |
V = 786.4 (2) Å3 | Platelet, dark green |
Z = 4 | 0.05 × 0.04 × 0.01 mm |
F(000) = 876 | |
Data collection top
Four circle diffractometer | 957 reflections with I > 2σ(I) |
phi and ω scans | Rint = 0.047 |
Absorption correction: multi-scan ? | θmax = 30.0°, θmin = 3.0° |
Tmin = 0.55, Tmax = 0.89 | h = −17→19 |
6546 measured reflections | k = −7→8 |
1243 independent reflections | l = −13→13 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.P)2 + 8.8912P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.04 | (Δ/σ)max < 0.001 |
wR(F2) = 0.073 | Δρmax = 0.76 e Å−3 |
S = 1.18 | Δρmin = −0.74 e Å−3 |
1243 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
98 parameters | Extinction coefficient: 0.0007 (2) |
Crystal data top
CrLiO11SrTi4 | V = 786.4 (2) Å3 |
Mr = 514.16 | Z = 4 |
Orthorhombic, Pnma | Mo Kα radiation |
a = 13.798 (2) Å | µ = 11.75 mm−1 |
b = 5.763 (1) Å | T = 293 K |
c = 9.890 (2) Å | 0.05 × 0.04 × 0.01 mm |
Data collection top
Four circle diffractometer | 1243 independent reflections |
Absorption correction: multi-scan ? | 957 reflections with I > 2σ(I) |
Tmin = 0.55, Tmax = 0.89 | Rint = 0.047 |
6546 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.04 | 98 parameters |
wR(F2) = 0.073 | 0 restraints |
S = 1.18 | Δρmax = 0.76 e Å−3 |
1243 reflections | Δρmin = −0.74 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Sr | 0.09449 (5) | 0.25 | 0.10285 (7) | 0.01298 (18) | |
Ti1 | 0.00081 (9) | 0.25 | 0.77065 (13) | 0.0073 (3) | |
Ti2 | 0.33159 (9) | 0.25 | 0.89090 (13) | 0.0084 (3) | |
Ti3 | 0.33432 (9) | 0.25 | 0.42923 (13) | 0.0072 (3) | |
Ti4 | 0.17188 (6) | 0.00081 (14) | 0.66285 (8) | 0.00692 (18) | 0.5 |
Cr4 | 0.17188 (6) | 0.00081 (14) | 0.66285 (8) | 0.00692 (18) | 0.5 |
Li | 0.0401 (9) | 0.25 | 0.4219 (13) | 0.014 (3) | |
O1 | 0.0870 (3) | 0.25 | 0.6042 (5) | 0.0066 (9) | |
O2 | 0.2451 (3) | 0.25 | 0.7442 (5) | 0.0069 (9) | |
O3 | 0.2601 (3) | 0.25 | 0.2539 (5) | 0.0067 (9) | |
O4 | 0.3979 (3) | 0.25 | 0.0704 (5) | 0.0055 (9) | |
O5 | 0.4346 (3) | 0.25 | 0.5607 (5) | 0.0095 (10) | |
O6 | 0.2442 (2) | 0.0014 (6) | 1.0005 (3) | 0.0073 (6) | |
O7 | 0.4142 (2) | 0.0061 (6) | 0.3270 (3) | 0.0071 (6) | |
O8 | 0.4144 (2) | 0.0280 (6) | 0.8155 (3) | 0.0072 (6) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sr | 0.0119 (3) | 0.0122 (3) | 0.0148 (4) | 0 | 0.0006 (3) | 0 |
Ti1 | 0.0063 (5) | 0.0076 (5) | 0.0080 (6) | 0 | 0.0009 (5) | 0 |
Ti2 | 0.0071 (5) | 0.0107 (6) | 0.0074 (6) | 0 | −0.0011 (5) | 0 |
Ti3 | 0.0073 (6) | 0.0075 (6) | 0.0069 (6) | 0 | −0.0009 (5) | 0 |
Ti4 | 0.0070 (3) | 0.0058 (3) | 0.0080 (4) | 0.0006 (3) | −0.0008 (3) | 0.0002 (3) |
Cr4 | 0.0070 (3) | 0.0058 (3) | 0.0080 (4) | 0.0006 (3) | −0.0008 (3) | 0.0002 (3) |
Li | 0.019 (6) | 0.013 (6) | 0.009 (6) | 0 | −0.008 (5) | 0 |
O1 | 0.007 (2) | 0.005 (2) | 0.008 (2) | 0 | −0.0015 (18) | 0 |
O2 | 0.006 (2) | 0.008 (2) | 0.007 (2) | 0 | −0.0013 (18) | 0 |
O3 | 0.006 (2) | 0.004 (2) | 0.010 (2) | 0 | 0.0008 (18) | 0 |
O4 | 0.002 (2) | 0.005 (2) | 0.009 (2) | 0 | 0.0010 (18) | 0 |
O5 | 0.009 (2) | 0.011 (2) | 0.008 (2) | 0 | −0.0001 (19) | 0 |
O6 | 0.0080 (14) | 0.0069 (15) | 0.0069 (16) | −0.0020 (13) | −0.0011 (13) | 0.0003 (13) |
O7 | 0.0067 (14) | 0.0074 (15) | 0.0072 (16) | 0.0010 (13) | −0.0002 (13) | −0.0014 (13) |
O8 | 0.0057 (14) | 0.0069 (15) | 0.0090 (16) | 0.0008 (12) | 0.0001 (12) | −0.0004 (13) |
Geometric parameters (Å, º) top
Sr—O8i | 2.647 (3) | Ti3—Cr4i | 3.0061 (14) |
Sr—O8ii | 2.647 (3) | Ti3—Ti4i | 3.0061 (14) |
Sr—O6iii | 2.709 (3) | Ti4—O2 | 1.932 (3) |
Sr—O6iv | 2.709 (3) | Ti4—O1 | 1.941 (3) |
Sr—O3 | 2.730 (5) | Ti4—O3xiii | 1.944 (3) |
Sr—O5v | 2.736 (5) | Ti4—O4xiii | 1.962 (3) |
Sr—O5ii | 2.9390 (11) | Ti4—O6ii | 1.980 (3) |
Sr—O5vi | 2.9390 (11) | Ti4—O7xiii | 2.011 (3) |
Sr—O7v | 2.941 (3) | Ti4—Cr4xiv | 2.8722 (17) |
Sr—O7vii | 2.941 (3) | Ti4—Ti4xiv | 2.8722 (17) |
Sr—O7ii | 3.105 (3) | Ti4—Cr4xvii | 2.8908 (17) |
Sr—O7i | 3.105 (3) | Ti4—Ti4xvii | 2.8908 (17) |
Sr—Li | 3.244 (13) | Li—O1 | 1.916 (13) |
Sr—Ti1viii | 3.4055 (9) | Li—O4v | 1.964 (14) |
Sr—Ti1ix | 3.4055 (9) | Li—O8ii | 2.017 (9) |
Ti1—O5x | 1.902 (5) | Li—O8i | 2.017 (9) |
Ti1—O8x | 1.946 (3) | Li—Ti4xiv | 3.324 (11) |
Ti1—O8xi | 1.946 (3) | Li—Ti4viii | 3.368 (11) |
Ti1—O7xii | 1.966 (3) | Li—Ti4xviii | 3.368 (11) |
Ti1—O7xiii | 1.966 (3) | Li—Ti2vi | 3.396 (7) |
Ti1—O1 | 2.031 (5) | O1—Ti4xiv | 1.941 (3) |
Ti1—Ti2x | 2.8293 (18) | O2—Ti4xiv | 1.932 (3) |
Ti1—Cr4xiv | 2.9614 (14) | O3—Ti4ii | 1.944 (3) |
Ti1—Ti4xiv | 2.9614 (14) | O3—Ti4i | 1.944 (3) |
Ti2—O8xiv | 1.870 (3) | O4—Ti4ii | 1.962 (3) |
Ti2—O8 | 1.870 (3) | O4—Ti4i | 1.962 (3) |
Ti2—O2 | 1.878 (5) | O4—Lixix | 1.964 (14) |
Ti2—O4xv | 1.997 (5) | O4—Ti2iv | 1.997 (5) |
Ti2—O6 | 2.164 (3) | O5—Ti1xvi | 1.902 (5) |
Ti2—O6xiv | 2.164 (3) | O5—Srxix | 2.736 (5) |
Ti2—Ti1xvi | 2.8293 (18) | O5—Srxiii | 2.9390 (11) |
Ti2—Cr4xii | 3.0538 (15) | O5—Srxx | 2.9390 (11) |
Ti2—Ti4xii | 3.0538 (15) | O6—Ti3xiii | 1.941 (3) |
Ti2—Cr4xiii | 3.0538 (15) | O6—Ti4xiii | 1.980 (3) |
Ti3—O5 | 1.898 (5) | O6—Srxv | 2.709 (3) |
Ti3—O6ii | 1.941 (3) | O7—Ti1ii | 1.966 (3) |
Ti3—O6i | 1.941 (3) | O7—Ti4ii | 2.011 (3) |
Ti3—O3 | 2.014 (5) | O7—Srxix | 2.941 (3) |
Ti3—O7xiv | 2.052 (3) | O7—Srxiii | 3.105 (3) |
Ti3—O7 | 2.052 (3) | O8—Ti1xvi | 1.946 (3) |
Ti3—Cr4ii | 3.0061 (14) | O8—Lixiii | 2.017 (9) |
Ti3—Ti4ii | 3.0061 (14) | O8—Srxiii | 2.647 (3) |
| | | |
O8i—Sr—O8ii | 74.51 (14) | O5—Ti3—O6i | 99.07 (14) |
O8i—Sr—O6iii | 90.69 (10) | O6ii—Ti3—O6i | 96.5 (2) |
O8ii—Sr—O6iii | 130.70 (10) | O5—Ti3—O3 | 163.8 (2) |
O8i—Sr—O6iv | 130.70 (10) | O6ii—Ti3—O3 | 91.68 (14) |
O8ii—Sr—O6iv | 90.69 (10) | O6i—Ti3—O3 | 91.68 (14) |
O6iii—Sr—O6iv | 63.84 (14) | O5—Ti3—O7xiv | 86.92 (14) |
O8i—Sr—O3 | 66.67 (10) | O6ii—Ti3—O7xiv | 171.69 (15) |
O8ii—Sr—O3 | 66.67 (10) | O6i—Ti3—O7xiv | 88.13 (13) |
O6iii—Sr—O3 | 64.30 (11) | O3—Ti3—O7xiv | 81.29 (13) |
O6iv—Sr—O3 | 64.30 (11) | O5—Ti3—O7 | 86.92 (14) |
O8i—Sr—O5v | 115.62 (10) | O6ii—Ti3—O7 | 88.13 (13) |
O8ii—Sr—O5v | 115.62 (10) | O6i—Ti3—O7 | 171.69 (15) |
O6iii—Sr—O5v | 113.20 (11) | O3—Ti3—O7 | 81.29 (13) |
O6iv—Sr—O5v | 113.20 (11) | O7xiv—Ti3—O7 | 86.43 (19) |
O3—Sr—O5v | 176.94 (14) | O5—Ti3—Cr4ii | 128.38 (13) |
O8i—Sr—O5ii | 134.42 (12) | O6ii—Ti3—Cr4ii | 86.77 (10) |
O8ii—Sr—O5ii | 60.86 (12) | O6i—Ti3—Cr4ii | 131.40 (11) |
O6iii—Sr—O5ii | 124.71 (12) | O3—Ti3—Cr4ii | 39.73 (9) |
O6iv—Sr—O5ii | 62.14 (12) | O7xiv—Ti3—Cr4ii | 84.99 (10) |
O3—Sr—O5ii | 101.06 (9) | O7—Ti3—Cr4ii | 41.77 (9) |
O5v—Sr—O5ii | 78.82 (9) | O5—Ti3—Ti4ii | 128.38 (13) |
O8i—Sr—O5vi | 60.86 (12) | O6ii—Ti3—Ti4ii | 86.77 (10) |
O8ii—Sr—O5vi | 134.42 (12) | O6i—Ti3—Ti4ii | 131.40 (11) |
O6iii—Sr—O5vi | 62.14 (12) | O3—Ti3—Ti4ii | 39.73 (9) |
O6iv—Sr—O5vi | 124.71 (12) | O7xiv—Ti3—Ti4ii | 84.99 (10) |
O3—Sr—O5vi | 101.06 (9) | O7—Ti3—Ti4ii | 41.77 (9) |
O5v—Sr—O5vi | 78.82 (9) | Cr4ii—Ti3—Ti4ii | 0.00 (4) |
O5ii—Sr—O5vi | 157.29 (19) | O5—Ti3—Cr4i | 128.38 (13) |
O8i—Sr—O7v | 93.59 (10) | O6ii—Ti3—Cr4i | 131.40 (11) |
O8ii—Sr—O7v | 58.93 (9) | O6i—Ti3—Cr4i | 86.77 (10) |
O6iii—Sr—O7v | 170.32 (9) | O3—Ti3—Cr4i | 39.73 (9) |
O6iv—Sr—O7v | 118.71 (9) | O7xiv—Ti3—Cr4i | 41.77 (9) |
O3—Sr—O7v | 125.38 (10) | O7—Ti3—Cr4i | 84.99 (10) |
O5v—Sr—O7v | 57.12 (10) | Cr4ii—Ti3—Cr4i | 57.48 (4) |
O5ii—Sr—O7v | 56.60 (11) | Ti4ii—Ti3—Cr4i | 57.48 (4) |
O5vi—Sr—O7v | 112.74 (12) | O5—Ti3—Ti4i | 128.38 (13) |
O8i—Sr—O7vii | 58.93 (9) | O6ii—Ti3—Ti4i | 131.40 (11) |
O8ii—Sr—O7vii | 93.59 (10) | O6i—Ti3—Ti4i | 86.77 (10) |
O6iii—Sr—O7vii | 118.71 (9) | O3—Ti3—Ti4i | 39.73 (9) |
O6iv—Sr—O7vii | 170.32 (9) | O7xiv—Ti3—Ti4i | 41.77 (9) |
O3—Sr—O7vii | 125.38 (10) | O7—Ti3—Ti4i | 84.99 (10) |
O5v—Sr—O7vii | 57.12 (10) | Cr4ii—Ti3—Ti4i | 57.48 (4) |
O5ii—Sr—O7vii | 112.74 (12) | Ti4ii—Ti3—Ti4i | 57.48 (4) |
O5vi—Sr—O7vii | 56.60 (11) | Cr4i—Ti3—Ti4i | 0.000 (15) |
O7v—Sr—O7vii | 57.10 (13) | O2—Ti4—O1 | 83.69 (15) |
O8i—Sr—O7ii | 169.87 (9) | O2—Ti4—O3xiii | 96.15 (14) |
O8ii—Sr—O7ii | 114.13 (9) | O1—Ti4—O3xiii | 168.3 (2) |
O6iii—Sr—O7ii | 87.28 (9) | O2—Ti4—O4xiii | 176.6 (2) |
O6iv—Sr—O7ii | 56.61 (9) | O1—Ti4—O4xiii | 96.32 (14) |
O3—Sr—O7ii | 120.87 (10) | O3xiii—Ti4—O4xiii | 84.54 (14) |
O5v—Sr—O7ii | 56.59 (10) | O2—Ti4—O6ii | 92.08 (17) |
O5ii—Sr—O7ii | 53.40 (11) | O1—Ti4—O6ii | 96.63 (18) |
O5vi—Sr—O7ii | 109.64 (11) | O3xiii—Ti4—O6ii | 95.07 (17) |
O7v—Sr—O7ii | 87.00 (9) | O4xiii—Ti4—O6ii | 84.52 (17) |
O7vii—Sr—O7ii | 113.71 (6) | O2—Ti4—O7xiii | 89.29 (17) |
O8i—Sr—O7i | 114.13 (9) | O1—Ti4—O7xiii | 84.25 (17) |
O8ii—Sr—O7i | 169.87 (9) | O3xiii—Ti4—O7xiii | 84.05 (17) |
O6iii—Sr—O7i | 56.61 (9) | O4xiii—Ti4—O7xiii | 94.11 (17) |
O6iv—Sr—O7i | 87.28 (9) | O6ii—Ti4—O7xiii | 178.44 (14) |
O3—Sr—O7i | 120.87 (10) | O2—Ti4—Cr4xiv | 41.98 (10) |
O5v—Sr—O7i | 56.59 (10) | O1—Ti4—Cr4xiv | 42.29 (10) |
O5ii—Sr—O7i | 109.64 (11) | O3xiii—Ti4—Cr4xiv | 138.02 (10) |
O5vi—Sr—O7i | 53.40 (11) | O4xiii—Ti4—Cr4xiv | 137.44 (10) |
O7v—Sr—O7i | 113.71 (6) | O6ii—Ti4—Cr4xiv | 90.37 (10) |
O7vii—Sr—O7i | 87.00 (9) | O7xiii—Ti4—Cr4xiv | 91.14 (10) |
O7ii—Sr—O7i | 56.78 (12) | O2—Ti4—Ti4xiv | 41.98 (10) |
O8i—Sr—Li | 38.39 (9) | O1—Ti4—Ti4xiv | 42.29 (10) |
O8ii—Sr—Li | 38.39 (9) | O3xiii—Ti4—Ti4xiv | 138.02 (10) |
O6iii—Sr—Li | 122.67 (19) | O4xiii—Ti4—Ti4xiv | 137.44 (10) |
O6iv—Sr—Li | 122.67 (19) | O6ii—Ti4—Ti4xiv | 90.37 (10) |
O3—Sr—Li | 70.2 (2) | O7xiii—Ti4—Ti4xiv | 91.14 (10) |
O5v—Sr—Li | 112.9 (2) | Cr4xiv—Ti4—Ti4xiv | 0.00 (4) |
O5ii—Sr—Li | 96.11 (10) | O2—Ti4—Cr4xvii | 138.02 (10) |
O5vi—Sr—Li | 96.11 (10) | O1—Ti4—Cr4xvii | 137.71 (10) |
O7v—Sr—Li | 64.8 (2) | O3xiii—Ti4—Cr4xvii | 41.98 (10) |
O7vii—Sr—Li | 64.8 (2) | O4xiii—Ti4—Cr4xvii | 42.56 (10) |
O7ii—Sr—Li | 147.79 (12) | O6ii—Ti4—Cr4xvii | 89.63 (10) |
O7i—Sr—Li | 147.79 (12) | O7xiii—Ti4—Cr4xvii | 88.86 (10) |
O8i—Sr—Ti1viii | 101.68 (8) | Cr4xiv—Ti4—Cr4xvii | 180.00 (6) |
O8ii—Sr—Ti1viii | 34.72 (7) | Ti4xiv—Ti4—Cr4xvii | 180.00 (6) |
O6iii—Sr—Ti1viii | 151.51 (7) | O2—Ti4—Ti4xvii | 138.02 (10) |
O6iv—Sr—Ti1viii | 89.09 (7) | O1—Ti4—Ti4xvii | 137.71 (10) |
O3—Sr—Ti1viii | 97.02 (6) | O3xiii—Ti4—Ti4xvii | 41.98 (10) |
O5v—Sr—Ti1viii | 84.59 (6) | O4xiii—Ti4—Ti4xvii | 42.56 (10) |
O5ii—Sr—Ti1viii | 33.89 (10) | O6ii—Ti4—Ti4xvii | 89.63 (10) |
O5vi—Sr—Ti1viii | 146.00 (10) | O7xiii—Ti4—Ti4xvii | 88.86 (10) |
O7v—Sr—Ti1viii | 35.13 (7) | Cr4xiv—Ti4—Ti4xvii | 180.00 (6) |
O7vii—Sr—Ti1viii | 89.48 (7) | Ti4xiv—Ti4—Ti4xvii | 180.00 (6) |
O7ii—Sr—Ti1viii | 84.59 (6) | Cr4xvii—Ti4—Ti4xvii | 0.00 (4) |
O7i—Sr—Ti1viii | 135.26 (7) | O1—Li—O4v | 107.6 (7) |
Li—Sr—Ti1viii | 63.46 (8) | O1—Li—O8ii | 112.7 (4) |
O8i—Sr—Ti1ix | 34.72 (7) | O4v—Li—O8ii | 109.4 (4) |
O8ii—Sr—Ti1ix | 101.68 (8) | O1—Li—O8i | 112.7 (4) |
O6iii—Sr—Ti1ix | 89.09 (7) | O4v—Li—O8i | 109.4 (4) |
O6iv—Sr—Ti1ix | 151.51 (7) | O8ii—Li—O8i | 105.2 (6) |
O3—Sr—Ti1ix | 97.02 (6) | O1—Li—Sr | 146.8 (6) |
O5v—Sr—Ti1ix | 84.59 (6) | O4v—Li—Sr | 105.6 (5) |
O5ii—Sr—Ti1ix | 146.00 (10) | O8ii—Li—Sr | 54.6 (3) |
O5vi—Sr—Ti1ix | 33.89 (10) | O8i—Li—Sr | 54.6 (3) |
O7v—Sr—Ti1ix | 89.48 (7) | O1—Li—Ti4xiv | 30.72 (16) |
O7vii—Sr—Ti1ix | 35.13 (7) | O4v—Li—Ti4xiv | 121.3 (5) |
O7ii—Sr—Ti1ix | 135.26 (7) | O8ii—Li—Ti4xiv | 123.1 (5) |
O7i—Sr—Ti1ix | 84.59 (6) | O8i—Li—Ti4xiv | 82.0 (3) |
Li—Sr—Ti1ix | 63.46 (8) | Sr—Li—Ti4xiv | 124.8 (4) |
Ti1viii—Sr—Ti1ix | 115.59 (4) | O1—Li—Ti4 | 30.72 (16) |
O5x—Ti1—O8x | 95.14 (15) | O4v—Li—Ti4 | 121.3 (5) |
O5x—Ti1—O8xi | 95.14 (15) | O8ii—Li—Ti4 | 82.0 (3) |
O8x—Ti1—O8xi | 82.23 (19) | O8i—Li—Ti4 | 123.1 (5) |
O5x—Ti1—O7xii | 92.19 (14) | Sr—Li—Ti4 | 124.8 (4) |
O8x—Ti1—O7xii | 169.59 (15) | Ti4xiv—Li—Ti4 | 51.20 (18) |
O8xi—Ti1—O7xii | 89.78 (13) | O1—Li—Ti4viii | 121.9 (5) |
O5x—Ti1—O7xiii | 92.19 (14) | O4v—Li—Ti4viii | 30.90 (16) |
O8x—Ti1—O7xiii | 89.78 (13) | O8ii—Li—Ti4viii | 78.5 (3) |
O8xi—Ti1—O7xiii | 169.59 (15) | O8i—Li—Ti4viii | 118.8 (5) |
O7xii—Ti1—O7xiii | 97.3 (2) | Sr—Li—Ti4viii | 87.6 (3) |
O5x—Ti1—O1 | 172.9 (2) | Ti4xiv—Li—Ti4viii | 147.0 (4) |
O8x—Ti1—O1 | 90.24 (14) | Ti4—Li—Ti4viii | 117.9 (2) |
O8xi—Ti1—O1 | 90.24 (14) | O1—Li—Ti4xviii | 121.9 (5) |
O7xii—Ti1—O1 | 83.11 (13) | O4v—Li—Ti4xviii | 30.90 (16) |
O7xiii—Ti1—O1 | 83.11 (13) | O8ii—Li—Ti4xviii | 118.8 (5) |
O5x—Ti1—Ti2x | 95.67 (15) | O8i—Li—Ti4xviii | 78.5 (3) |
O8x—Ti1—Ti2x | 41.13 (10) | Sr—Li—Ti4xviii | 87.6 (3) |
O8xi—Ti1—Ti2x | 41.13 (10) | Ti4xiv—Li—Ti4xviii | 117.9 (2) |
O7xii—Ti1—Ti2x | 130.72 (10) | Ti4—Li—Ti4xviii | 147.0 (4) |
O7xiii—Ti1—Ti2x | 130.72 (10) | Ti4viii—Li—Ti4xviii | 50.83 (19) |
O1—Ti1—Ti2x | 91.48 (14) | O1—Li—Ti2vi | 84.8 (3) |
O5x—Ti1—Cr4xiv | 134.32 (12) | O4v—Li—Ti2vi | 121.64 (19) |
O8x—Ti1—Cr4xiv | 130.52 (11) | O8ii—Li—Ti2vi | 117.7 (5) |
O8xi—Ti1—Cr4xiv | 90.69 (10) | O8i—Li—Ti2vi | 27.94 (17) |
O7xii—Ti1—Cr4xiv | 42.47 (9) | Sr—Li—Ti2vi | 78.0 (2) |
O7xiii—Ti1—Cr4xiv | 89.46 (10) | Ti4xiv—Li—Ti2vi | 54.04 (13) |
O1—Ti1—Cr4xiv | 40.65 (9) | Ti4—Li—Ti2vi | 98.4 (3) |
Ti2x—Ti1—Cr4xiv | 117.03 (5) | Ti4viii—Li—Ti2vi | 142.6 (3) |
O5x—Ti1—Ti4xiv | 134.32 (12) | Ti4xviii—Li—Ti2vi | 93.79 (11) |
O8x—Ti1—Ti4xiv | 130.52 (11) | Li—O1—Ti4xiv | 119.0 (3) |
O8xi—Ti1—Ti4xiv | 90.69 (10) | Li—O1—Ti4 | 119.0 (3) |
O7xii—Ti1—Ti4xiv | 42.47 (9) | Ti4xiv—O1—Ti4 | 95.4 (2) |
O7xiii—Ti1—Ti4xiv | 89.46 (10) | Li—O1—Ti1 | 124.4 (5) |
O1—Ti1—Ti4xiv | 40.65 (9) | Ti4xiv—O1—Ti1 | 96.38 (17) |
Ti2x—Ti1—Ti4xiv | 117.03 (5) | Ti4—O1—Ti1 | 96.38 (17) |
Cr4xiv—Ti1—Ti4xiv | 0.00 (3) | Ti2—O2—Ti4 | 130.85 (12) |
O8xiv—Ti2—O8 | 86.3 (2) | Ti2—O2—Ti4xiv | 130.85 (12) |
O8xiv—Ti2—O2 | 94.59 (15) | Ti4—O2—Ti4xiv | 96.0 (2) |
O8—Ti2—O2 | 94.59 (15) | Ti4ii—O3—Ti4i | 96.0 (2) |
O8xiv—Ti2—O4xv | 94.29 (14) | Ti4ii—O3—Ti3 | 98.83 (17) |
O8—Ti2—O4xv | 94.29 (14) | Ti4i—O3—Ti3 | 98.83 (17) |
O2—Ti2—O4xv | 167.8 (2) | Ti4ii—O3—Sr | 98.65 (16) |
O8xiv—Ti2—O6 | 173.26 (14) | Ti4i—O3—Sr | 98.65 (16) |
O8—Ti2—O6 | 95.02 (14) | Ti3—O3—Sr | 153.7 (2) |
O2—Ti2—O6 | 91.89 (14) | Ti4ii—O4—Ti4i | 94.9 (2) |
O4xv—Ti2—O6 | 79.04 (13) | Ti4ii—O4—Lixix | 118.2 (3) |
O8xiv—Ti2—O6xiv | 95.02 (13) | Ti4i—O4—Lixix | 118.2 (3) |
O8—Ti2—O6xiv | 173.26 (14) | Ti4ii—O4—Ti2iv | 100.93 (17) |
O2—Ti2—O6xiv | 91.89 (14) | Ti4i—O4—Ti2iv | 100.93 (17) |
O4xv—Ti2—O6xiv | 79.04 (13) | Lixix—O4—Ti2iv | 119.5 (4) |
O6—Ti2—O6xiv | 82.90 (18) | Ti3—O5—Ti1xvi | 161.9 (3) |
O8xiv—Ti2—Ti1xvi | 43.18 (10) | Ti3—O5—Srxix | 100.5 (2) |
O8—Ti2—Ti1xvi | 43.18 (10) | Ti1xvi—O5—Srxix | 97.52 (19) |
O2—Ti2—Ti1xvi | 95.05 (16) | Ti3—O5—Srxiii | 89.87 (10) |
O4xv—Ti2—Ti1xvi | 97.13 (14) | Ti1xvi—O5—Srxiii | 86.62 (10) |
O6—Ti2—Ti1xvi | 137.99 (9) | Srxix—O5—Srxiii | 101.18 (9) |
O6xiv—Ti2—Ti1xvi | 137.99 (9) | Ti3—O5—Srxx | 89.87 (10) |
O8xiv—Ti2—Cr4xii | 92.12 (10) | Ti1xvi—O5—Srxx | 86.62 (10) |
O8—Ti2—Cr4xii | 133.20 (11) | Srxix—O5—Srxx | 101.18 (9) |
O2—Ti2—Cr4xii | 132.09 (12) | Srxiii—O5—Srxx | 157.29 (19) |
O4xv—Ti2—Cr4xii | 39.12 (9) | Ti3xiii—O6—Ti4xiii | 128.03 (18) |
O6—Ti2—Cr4xii | 82.14 (10) | Ti3xiii—O6—Ti2 | 128.53 (17) |
O6xiv—Ti2—Cr4xii | 40.24 (9) | Ti4xiii—O6—Ti2 | 94.84 (14) |
Ti1xvi—Ti2—Cr4xii | 120.69 (5) | Ti3xiii—O6—Srxv | 96.04 (13) |
O8xiv—Ti2—Ti4xii | 92.12 (10) | Ti4xiii—O6—Srxv | 98.43 (13) |
O8—Ti2—Ti4xii | 133.20 (11) | Ti2—O6—Srxv | 105.19 (13) |
O2—Ti2—Ti4xii | 132.09 (12) | Ti1ii—O7—Ti4ii | 96.24 (14) |
O4xv—Ti2—Ti4xii | 39.12 (9) | Ti1ii—O7—Ti3 | 166.92 (19) |
O6—Ti2—Ti4xii | 82.14 (10) | Ti4ii—O7—Ti3 | 95.42 (14) |
O6xiv—Ti2—Ti4xii | 40.24 (9) | Ti1ii—O7—Srxix | 85.46 (11) |
Ti1xvi—Ti2—Ti4xii | 120.69 (5) | Ti4ii—O7—Srxix | 134.39 (15) |
Cr4xii—Ti2—Ti4xii | 0.000 (15) | Ti3—O7—Srxix | 90.61 (12) |
O8xiv—Ti2—Cr4xiii | 133.20 (11) | Ti1ii—O7—Srxiii | 85.12 (11) |
O8—Ti2—Cr4xiii | 92.12 (10) | Ti4ii—O7—Srxiii | 132.61 (14) |
O2—Ti2—Cr4xiii | 132.09 (12) | Ti3—O7—Srxiii | 82.63 (10) |
O4xv—Ti2—Cr4xiii | 39.12 (9) | Srxix—O7—Srxiii | 93.00 (9) |
O6—Ti2—Cr4xiii | 40.24 (9) | Ti2—O8—Ti1xvi | 95.70 (15) |
O6xiv—Ti2—Cr4xiii | 82.14 (10) | Ti2—O8—Lixiii | 121.7 (4) |
Ti1xvi—Ti2—Cr4xiii | 120.69 (5) | Ti1xvi—O8—Lixiii | 124.0 (4) |
Cr4xii—Ti2—Cr4xiii | 56.50 (4) | Ti2—O8—Srxiii | 134.64 (15) |
Ti4xii—Ti2—Cr4xiii | 56.50 (4) | Ti1xvi—O8—Srxiii | 94.49 (12) |
O5—Ti3—O6ii | 99.07 (14) | Lixiii—O8—Srxiii | 87.0 (3) |
Symmetry codes: (i) −x+1/2, y+1/2, z−1/2; (ii) −x+1/2, −y, z−1/2; (iii) x, −y+1/2, z−1; (iv) x, y, z−1; (v) x−1/2, y, −z+1/2; (vi) −x+1/2, −y+1, z−1/2; (vii) x−1/2, −y+1/2, −z+1/2; (viii) −x, −y, −z+1; (ix) −x, −y+1, −z+1; (x) x−1/2, y, −z+3/2; (xi) x−1/2, −y+1/2, −z+3/2; (xii) −x+1/2, y+1/2, z+1/2; (xiii) −x+1/2, −y, z+1/2; (xiv) x, −y+1/2, z; (xv) x, y, z+1; (xvi) x+1/2, y, −z+3/2; (xvii) x, −y−1/2, z; (xviii) −x, y+1/2, −z+1; (xix) x+1/2, y, −z+1/2; (xx) −x+1/2, −y+1, z+1/2. |
Crystal data top
FeLiO11SrTi4 | Z = 16 |
Mr = 518.01 | F(000) = 3536 |
Othorhombic, Pbcn | Dx = 4.34 Mg m−3 |
a = 13.875 (6) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.492 (3) Å | Cell parameters from 1588 reflections |
c = 19.887 (3) Å | θ = 1.0–26.6° |
α = 90° | µ = 12.14 mm−1 |
β = 90° | T = 293 K |
γ = 90° | Block, orange |
V = 3171.1 (17) Å3 | 0.08 × 0.06 × 0.06 mm |
Data collection top
Four-circle diffractometer | 4841 reflections with I > 2σ(I) |
phi and ω scans | Rint = 0.050 |
Absorption correction: multi-scan ? | θmax = 35.0°, θmin = 2.1° |
Tmin = 0.38, Tmax = 0.48 | h = −22→22 |
51725 measured reflections | k = −18→18 |
6973 independent reflections | l = −32→32 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0282P)2 + 14.933P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.053 | (Δ/σ)max = 0.002 |
wR(F2) = 0.085 | Δρmax = 1.54 e Å−3 |
S = 1.21 | Δρmin = −1.37 e Å−3 |
6973 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
327 parameters | Extinction coefficient: 0.00057 (7) |
Crystal data top
FeLiO11SrTi4 | γ = 90° |
Mr = 518.01 | V = 3171.1 (17) Å3 |
Othorhombic, Pbcn | Z = 16 |
a = 13.875 (6) Å | Mo Kα radiation |
b = 11.492 (3) Å | µ = 12.14 mm−1 |
c = 19.887 (3) Å | T = 293 K |
α = 90° | 0.08 × 0.06 × 0.06 mm |
β = 90° | |
Data collection top
Four-circle diffractometer | 6973 independent reflections |
Absorption correction: multi-scan ? | 4841 reflections with I > 2σ(I) |
Tmin = 0.38, Tmax = 0.48 | Rint = 0.050 |
51725 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.053 | 0 restraints |
wR(F2) = 0.085 | w = 1/[σ2(Fo2) + (0.0282P)2 + 14.933P] where P = (Fo2 + 2Fc2)/3 |
S = 1.21 | Δρmax = 1.54 e Å−3 |
6973 reflections | Δρmin = −1.37 e Å−3 |
327 parameters | |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
O1 | 0.06437 (18) | 0.3885 (2) | 0.44954 (12) | 0.0096 (5) | |
O2 | 0.07046 (18) | 0.3645 (2) | 0.20102 (13) | 0.0098 (5) | |
O3 | 0.0808 (2) | 0.1265 (2) | 0.20612 (13) | 0.0129 (5) | |
O4 | 0.08405 (19) | 0.0003 (2) | 0.32871 (12) | 0.0085 (5) | |
O5 | 0.08513 (18) | 0.1441 (2) | 0.46078 (12) | 0.0080 (5) | |
O6 | 0.08619 (19) | 0.2429 (2) | 0.08245 (12) | 0.0091 (5) | |
O7 | 0.23847 (18) | 0.1292 (2) | 0.12508 (11) | 0.0069 (4) | |
O8 | 0.24439 (18) | 0.3759 (2) | 0.12290 (11) | 0.0084 (5) | |
O9 | 0.24475 (18) | 0.3673 (2) | 0.37491 (11) | 0.0074 (4) | |
O10 | 0.24530 (18) | 0.25044 (19) | 0.25012 (12) | 0.0064 (5) | |
O11 | 0.24820 (17) | 0.00102 (19) | 0.24769 (12) | 0.0071 (5) | |
O12 | 0.25497 (19) | 0.25188 (19) | 0.49685 (12) | 0.0077 (5) | |
O13 | 0.25639 (19) | 0.0032 (2) | 0.00015 (12) | 0.0082 (5) | |
O14 | 0.26292 (18) | 0.1166 (2) | 0.37332 (11) | 0.0065 (4) | |
O15 | 0.39781 (18) | 0.4902 (2) | 0.07817 (12) | 0.0067 (4) | |
O16 | 0.39795 (18) | 0.2543 (2) | 0.32870 (12) | 0.0067 (5) | |
O17 | 0.41066 (18) | 0.3935 (2) | 0.21458 (12) | 0.0075 (4) | |
O18 | 0.41126 (19) | 0.0014 (2) | 0.32583 (12) | 0.0082 (5) | |
O19 | 0.41337 (17) | 0.3547 (2) | 0.46363 (12) | 0.0071 (4) | |
O20 | 0.41337 (18) | 0.2441 (2) | 0.07171 (13) | 0.0073 (5) | |
O21 | 0.41744 (18) | 0.1084 (2) | 0.21053 (12) | 0.0074 (4) | |
O22 | 0.41731 (18) | 0.1247 (2) | 0.45395 (12) | 0.0081 (5) | |
Li1 | 0.4598 (5) | 0.2563 (6) | 0.1683 (3) | 0.0136 (13) | |
Li2 | 0.4609 (4) | 0.4955 (5) | 0.4219 (3) | 0.0034 (10) | |
Ti1 | 0 | 0.01481 (8) | 0.25 | 0.01061 (17) | 0.8 |
Fe1 | 0 | 0.01481 (8) | 0.25 | 0.01061 (17) | 0.2 |
Ti2 | 0 | 0.48032 (8) | 0.25 | 0.00940 (16) | 0.8 |
Fe2 | 0 | 0.48032 (8) | 0.25 | 0.00940 (16) | 0.2 |
Ti3 | 0.00093 (5) | 0.26532 (6) | 0.49256 (3) | 0.00945 (12) | 0.8 |
Fe3 | 0.00093 (5) | 0.26532 (6) | 0.49256 (3) | 0.00945 (12) | 0.2 |
Ti4 | 0.16455 (5) | 0.26130 (5) | 0.17010 (3) | 0.00803 (12) | 0.8 |
Fe4 | 0.16455 (5) | 0.26130 (5) | 0.17010 (3) | 0.00803 (12) | 0.2 |
Ti5 | 0.16513 (4) | 0.48778 (5) | 0.41834 (3) | 0.00609 (11) | 0.8 |
Fe5 | 0.16513 (4) | 0.48778 (5) | 0.41834 (3) | 0.00609 (11) | 0.2 |
Ti6 | 0.17391 (4) | 0.12228 (6) | 0.03893 (3) | 0.00863 (12) | 0.8 |
Fe6 | 0.17391 (4) | 0.12228 (6) | 0.03893 (3) | 0.00863 (12) | 0.2 |
Ti7 | 0.32550 (5) | 0.49506 (6) | 0.16478 (3) | 0.01168 (14) | 0.8 |
Fe7 | 0.32550 (5) | 0.49506 (6) | 0.16478 (3) | 0.01168 (14) | 0.2 |
Ti8 | 0.32731 (5) | 0.39126 (6) | 0.29695 (3) | 0.00946 (12) | 0.8 |
Fe8 | 0.32731 (5) | 0.39126 (6) | 0.29695 (3) | 0.00946 (12) | 0.2 |
Ti9 | 0.33018 (5) | 0.24059 (6) | 0.41531 (3) | 0.00892 (13) | 0.8 |
Fe9 | 0.33018 (5) | 0.24059 (6) | 0.41531 (3) | 0.00892 (13) | 0.2 |
Ti10 | 0.33157 (4) | 0.35533 (6) | 0.03626 (3) | 0.01031 (13) | 0.8 |
Fe10 | 0.33157 (4) | 0.35533 (6) | 0.03626 (3) | 0.01031 (13) | 0.2 |
Ti11 | 0.33165 (4) | 0.12151 (5) | 0.27913 (3) | 0.00860 (12) | 0.8 |
Fe11 | 0.33165 (4) | 0.12151 (5) | 0.27913 (3) | 0.00860 (12) | 0.2 |
Sr2 | 0.40742 (3) | 0.01451 (3) | 0.089956 (18) | 0.01204 (9) | |
Sr1 | 0.09599 (3) | 0.23260 (3) | 0.337918 (18) | 0.01299 (9) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O1 | 0.0067 (11) | 0.0090 (11) | 0.0132 (12) | −0.0015 (9) | 0.0003 (9) | 0.0036 (9) |
O2 | 0.0071 (11) | 0.0105 (12) | 0.0118 (11) | 0.0011 (9) | 0.0006 (9) | −0.0028 (9) |
O3 | 0.0117 (13) | 0.0154 (14) | 0.0116 (12) | −0.0043 (10) | −0.0010 (9) | 0.0048 (10) |
O4 | 0.0083 (12) | 0.0115 (12) | 0.0059 (10) | 0.0015 (9) | −0.0014 (8) | −0.0002 (8) |
O5 | 0.0072 (11) | 0.0090 (11) | 0.0080 (10) | 0.0020 (9) | −0.0004 (8) | −0.0002 (9) |
O6 | 0.0077 (12) | 0.0121 (12) | 0.0075 (11) | 0.0009 (9) | −0.0008 (8) | −0.0008 (9) |
O7 | 0.0053 (10) | 0.0089 (11) | 0.0063 (10) | −0.0009 (9) | 0.0004 (8) | −0.0004 (8) |
O8 | 0.0072 (11) | 0.0102 (12) | 0.0077 (10) | 0.0005 (9) | 0.0002 (8) | 0.0023 (8) |
O9 | 0.0092 (12) | 0.0064 (11) | 0.0065 (10) | 0.0036 (9) | 0.0008 (8) | 0.0004 (8) |
O10 | 0.0065 (12) | 0.0060 (11) | 0.0068 (10) | −0.0006 (8) | −0.0006 (8) | −0.0002 (8) |
O11 | 0.0054 (12) | 0.0081 (12) | 0.0079 (10) | −0.0011 (9) | −0.0006 (8) | 0.0002 (8) |
O12 | 0.0082 (12) | 0.0073 (12) | 0.0075 (10) | −0.0022 (9) | 0.0009 (8) | −0.0009 (8) |
O13 | 0.0104 (12) | 0.0086 (12) | 0.0056 (10) | 0.0010 (9) | 0.0013 (8) | −0.0002 (8) |
O14 | 0.0069 (10) | 0.0057 (11) | 0.0068 (10) | −0.0011 (9) | −0.0002 (8) | 0.0005 (8) |
O15 | 0.0042 (11) | 0.0066 (11) | 0.0092 (11) | −0.0002 (8) | 0.0013 (8) | 0.0002 (8) |
O16 | 0.0067 (11) | 0.0053 (11) | 0.0082 (10) | −0.0002 (8) | 0.0012 (8) | 0.0007 (8) |
O17 | 0.0083 (11) | 0.0071 (11) | 0.0071 (10) | 0.0004 (9) | −0.0005 (8) | −0.0007 (8) |
O18 | 0.0068 (12) | 0.0099 (12) | 0.0080 (10) | 0.0012 (8) | 0.0009 (8) | 0.0007 (8) |
O19 | 0.0061 (11) | 0.0075 (11) | 0.0077 (10) | −0.0011 (9) | 0.0013 (8) | −0.0010 (8) |
O20 | 0.0048 (11) | 0.0092 (11) | 0.0077 (10) | 0.0014 (8) | 0.0009 (8) | 0.0008 (8) |
O21 | 0.0061 (11) | 0.0097 (11) | 0.0064 (10) | 0.0005 (9) | 0.0011 (8) | 0.0017 (9) |
O22 | 0.0060 (11) | 0.0084 (11) | 0.0099 (11) | −0.0001 (9) | 0.0004 (8) | −0.0002 (8) |
Li1 | 0.017 (4) | 0.009 (3) | 0.016 (3) | 0.001 (2) | 0.001 (3) | 0.000 (2) |
Li2 | 0.003 (3) | 0.001 (2) | 0.005 (2) | −0.0027 (19) | 0.0030 (19) | −0.0004 (18) |
Ti1 | 0.0097 (4) | 0.0087 (4) | 0.0134 (4) | 0 | −0.0001 (3) | 0 |
Fe1 | 0.0097 (4) | 0.0087 (4) | 0.0134 (4) | 0 | −0.0001 (3) | 0 |
Ti2 | 0.0095 (4) | 0.0099 (4) | 0.0089 (4) | 0 | −0.0008 (3) | 0 |
Fe2 | 0.0095 (4) | 0.0099 (4) | 0.0089 (4) | 0 | −0.0008 (3) | 0 |
Ti3 | 0.0096 (3) | 0.0097 (3) | 0.0091 (3) | −0.0011 (2) | −0.0001 (2) | 0.0007 (2) |
Fe3 | 0.0096 (3) | 0.0097 (3) | 0.0091 (3) | −0.0011 (2) | −0.0001 (2) | 0.0007 (2) |
Ti4 | 0.0090 (3) | 0.0080 (3) | 0.0071 (2) | 0.0012 (2) | −0.0002 (2) | −0.00090 (19) |
Fe4 | 0.0090 (3) | 0.0080 (3) | 0.0071 (2) | 0.0012 (2) | −0.0002 (2) | −0.00090 (19) |
Ti5 | 0.0063 (3) | 0.0063 (2) | 0.0057 (2) | −0.00095 (19) | 0.00107 (18) | 0.00041 (19) |
Fe5 | 0.0063 (3) | 0.0063 (2) | 0.0057 (2) | −0.00095 (19) | 0.00107 (18) | 0.00041 (19) |
Ti6 | 0.0094 (3) | 0.0082 (3) | 0.0083 (2) | −0.0002 (2) | −0.00113 (19) | 0.0001 (2) |
Fe6 | 0.0094 (3) | 0.0082 (3) | 0.0083 (2) | −0.0002 (2) | −0.00113 (19) | 0.0001 (2) |
Ti7 | 0.0135 (3) | 0.0118 (3) | 0.0097 (3) | 0.0013 (2) | −0.0002 (2) | 0.0006 (2) |
Fe7 | 0.0135 (3) | 0.0118 (3) | 0.0097 (3) | 0.0013 (2) | −0.0002 (2) | 0.0006 (2) |
Ti8 | 0.0092 (3) | 0.0092 (3) | 0.0100 (3) | 0.0015 (2) | 0.0011 (2) | 0.0017 (2) |
Fe8 | 0.0092 (3) | 0.0092 (3) | 0.0100 (3) | 0.0015 (2) | 0.0011 (2) | 0.0017 (2) |
Ti9 | 0.0104 (3) | 0.0090 (3) | 0.0074 (3) | −0.0007 (2) | 0.0000 (2) | −0.0004 (2) |
Fe9 | 0.0104 (3) | 0.0090 (3) | 0.0074 (3) | −0.0007 (2) | 0.0000 (2) | −0.0004 (2) |
Ti10 | 0.0098 (3) | 0.0092 (3) | 0.0119 (3) | −0.0008 (2) | −0.0006 (2) | −0.0023 (2) |
Fe10 | 0.0098 (3) | 0.0092 (3) | 0.0119 (3) | −0.0008 (2) | −0.0006 (2) | −0.0023 (2) |
Ti11 | 0.0091 (3) | 0.0089 (3) | 0.0078 (2) | −0.0004 (2) | 0.00020 (19) | −0.0007 (2) |
Fe11 | 0.0091 (3) | 0.0089 (3) | 0.0078 (2) | −0.0004 (2) | 0.00020 (19) | −0.0007 (2) |
Sr2 | 0.01218 (18) | 0.01196 (17) | 0.01197 (16) | −0.00063 (12) | 0.00022 (12) | 0.00090 (12) |
Sr1 | 0.01314 (18) | 0.01443 (17) | 0.01140 (16) | −0.00246 (13) | 0.00060 (12) | −0.00117 (12) |
Geometric parameters (Å, º) top
O1—Ti3 | 1.874 (3) | Li1—Ti11 | 3.228 (7) |
O1—Ti5 | 1.908 (3) | Li1—Sr2 | 3.267 (7) |
O1—Sr2i | 2.731 (3) | Li1—Ti7 | 3.317 (7) |
O1—Sr1 | 2.886 (3) | Li1—Ti9vii | 3.360 (7) |
O1—Sr2ii | 3.032 (3) | Li1—Ti10 | 3.369 (7) |
O2—Ti4 | 1.868 (3) | Li1—Ti8vii | 3.408 (7) |
O2—Ti2 | 1.918 (3) | Li2—O4iii | 1.956 (6) |
O2—Sr2iii | 2.819 (3) | Li2—O15vii | 1.961 (7) |
O2—Sr1iv | 2.869 (3) | Li2—O5iii | 1.981 (6) |
O2—Sr1 | 3.136 (3) | Li2—Ti6ii | 3.279 (6) |
O3—Ti1 | 1.915 (3) | Li2—Sr1iii | 3.292 (6) |
O3—Ti4 | 2.065 (3) | Li2—Li2xii | 3.293 (11) |
O3—Ti7v | 2.156 (3) | Li2—Ti8 | 3.323 (6) |
O3—Sr1iv | 2.876 (3) | Li2—Ti10xiii | 3.367 (6) |
O3—Sr1 | 2.898 (3) | Li2—Ti6viii | 3.386 (6) |
O4—Ti8v | 1.866 (3) | Ti1—O3iv | 1.915 (3) |
O4—Li2v | 1.956 (6) | Ti1—O4iv | 1.959 (3) |
O4—Ti1 | 1.959 (3) | Ti1—O17xiv | 1.994 (3) |
O4—Sr1 | 2.681 (3) | Ti1—O17v | 1.994 (3) |
O5—Ti10ii | 1.895 (2) | Ti1—Fe8xiv | 2.9375 (12) |
O5—Ti3 | 1.925 (3) | Ti1—Ti8xiv | 2.9375 (12) |
O5—Li2v | 1.981 (6) | Ti1—Fe8v | 2.9375 (12) |
O5—Sr1 | 2.651 (2) | Ti1—Ti8v | 2.9375 (12) |
O6—Ti3iv | 1.937 (3) | Ti2—O2iv | 1.918 (3) |
O6—Ti6 | 2.038 (3) | Ti2—O18iii | 1.962 (3) |
O6—Ti4 | 2.065 (3) | Ti2—O18i | 1.962 (3) |
O6—Sr1iv | 2.985 (3) | Ti2—O21i | 2.024 (3) |
O6—Sr2iii | 3.126 (3) | Ti2—O21iii | 2.024 (3) |
O7—Ti6 | 1.935 (2) | Ti2—Fe11iii | 2.9025 (12) |
O7—Ti7v | 1.947 (2) | Ti2—Ti11iii | 2.9025 (12) |
O7—Ti4 | 2.039 (2) | Ti2—Fe11i | 2.9025 (12) |
O7—Sr2 | 2.779 (3) | Ti2—Ti11i | 2.9025 (12) |
O8—Ti7 | 1.958 (3) | Ti3—O6iv | 1.937 (3) |
O8—Ti4 | 1.960 (2) | Ti3—O20ii | 1.976 (3) |
O8—Ti10 | 2.118 (2) | Ti3—O22xv | 2.019 (3) |
O8—Sr2iii | 2.721 (3) | Ti3—O19xv | 2.034 (3) |
O9—Ti8 | 1.947 (2) | Ti3—Fe10ii | 2.8424 (12) |
O9—Ti5 | 1.970 (2) | Ti3—Ti10ii | 2.8424 (12) |
O9—Ti9 | 2.042 (2) | Ti3—Fe9xv | 2.9957 (12) |
O9—Sr1 | 2.683 (3) | Ti3—Ti9xv | 2.9957 (12) |
O10—Ti4 | 1.950 (2) | Ti4—Ti6 | 3.0619 (9) |
O10—Ti11 | 1.991 (2) | Ti4—Fe7v | 3.0646 (12) |
O10—Ti8 | 2.187 (2) | Ti4—Ti7v | 3.0646 (12) |
O10—Sr1 | 2.717 (3) | Ti5—O13ii | 1.961 (2) |
O11—Ti8v | 1.910 (2) | Ti5—O14iii | 1.997 (2) |
O11—Ti11 | 1.910 (2) | Ti5—O22iii | 2.070 (3) |
O11—Ti7v | 1.942 (2) | Ti5—O18iii | 2.129 (3) |
O12—Ti10ii | 1.891 (2) | Ti5—Fe9iii | 2.9067 (12) |
O12—Ti9 | 1.933 (3) | Ti5—Ti9iii | 2.9067 (12) |
O12—Ti6ii | 1.940 (2) | Ti5—Ti11iii | 3.1668 (9) |
O13—Ti6 | 1.944 (2) | Ti5—Sr1 | 3.4755 (10) |
O13—Ti5vi | 1.961 (2) | Ti6—O12vi | 1.940 (2) |
O13—Ti10v | 2.212 (3) | Ti6—O19vi | 1.944 (2) |
O13—Sr2 | 2.756 (3) | Ti6—O15v | 1.976 (3) |
O14—Ti9 | 1.897 (2) | Ti6—Fe7v | 2.8987 (9) |
O14—Ti5v | 1.997 (2) | Ti6—Ti7v | 2.8987 (9) |
O14—Ti11 | 2.103 (2) | Ti6—Fe9vi | 2.9208 (9) |
O14—Sr1 | 2.764 (3) | Ti6—Ti9vi | 2.9208 (9) |
O15—Li2vii | 1.961 (7) | Ti7—O11iii | 1.942 (2) |
O15—Ti6iii | 1.976 (3) | Ti7—O7iii | 1.947 (2) |
O15—Ti10 | 1.986 (3) | Ti7—O3iii | 2.156 (3) |
O15—Ti7 | 1.994 (2) | Ti7—Ti8 | 2.8867 (9) |
O16—Ti8 | 1.959 (3) | Ti7—Fe6iii | 2.8987 (9) |
O16—Ti9 | 1.969 (3) | Ti7—Ti6iii | 2.8987 (9) |
O16—Li1vii | 1.975 (8) | Ti8—O4iii | 1.866 (3) |
O16—Ti11 | 2.036 (3) | Ti8—O11iii | 1.910 (2) |
O17—Ti7 | 1.934 (3) | Ti8—Ti9 | 2.9224 (9) |
O17—Li1 | 1.949 (7) | Ti9—Fe5v | 2.9067 (12) |
O17—Ti1viii | 1.994 (3) | Ti9—Ti5v | 2.9067 (12) |
O17—Ti8 | 2.005 (3) | Ti9—Fe6ii | 2.9208 (9) |
O18—Ti2ix | 1.962 (3) | Ti9—Ti6ii | 2.9208 (9) |
O18—Ti11 | 1.997 (3) | Ti10—O12vi | 1.891 (2) |
O18—Ti5v | 2.129 (3) | Ti10—O5vi | 1.895 (2) |
O18—Sr2vii | 3.026 (3) | Ti10—O13iii | 2.212 (3) |
O18—Sr1v | 3.100 (3) | Ti10—Fe3vi | 2.8424 (12) |
O19—Li2 | 1.934 (6) | Ti10—Ti3vi | 2.8424 (12) |
O19—Ti6ii | 1.944 (2) | Ti11—Fe2ix | 2.9025 (12) |
O19—Ti9 | 1.994 (3) | Ti11—Ti2ix | 2.9025 (12) |
O19—Ti3x | 2.034 (3) | Sr2—O8v | 2.721 (3) |
O20—Ti10 | 1.849 (3) | Sr2—O1ix | 2.731 (3) |
O20—Ti3vi | 1.976 (3) | Sr2—O2v | 2.819 (3) |
O20—Li1 | 2.030 (7) | Sr2—O22vii | 2.877 (3) |
O20—Sr2 | 2.665 (3) | Sr2—O18vii | 3.026 (3) |
O21—Ti11 | 1.817 (2) | Sr2—O1vi | 3.032 (3) |
O21—Li1 | 1.985 (7) | Sr2—O6v | 3.126 (3) |
O21—Ti2ix | 2.024 (3) | Sr2—O22xvi | 3.145 (3) |
O21—Sr2 | 2.633 (2) | Sr2—Ti3vi | 3.4310 (9) |
O22—Ti9 | 1.956 (3) | Sr2—Ti2ix | 3.4547 (6) |
O22—Ti3x | 2.019 (3) | Sr1—O2iv | 2.869 (3) |
O22—Ti5v | 2.070 (3) | Sr1—O3iv | 2.876 (3) |
O22—Sr2vii | 2.877 (3) | Sr1—O6iv | 2.985 (3) |
O22—Sr2xi | 3.145 (3) | Sr1—O18iii | 3.100 (3) |
Li1—O16vii | 1.975 (8) | Sr1—Li2v | 3.292 (6) |
| | | |
Ti3—O1—Ti5 | 160.80 (15) | Ti9iii—Ti5—Ti11iii | 59.77 (2) |
Ti3—O1—Sr2i | 99.05 (10) | O1—Ti5—Sr1 | 56.15 (8) |
Ti5—O1—Sr2i | 100.01 (10) | O13ii—Ti5—Sr1 | 125.45 (7) |
Ti3—O1—Sr1 | 87.33 (10) | O9—Ti5—Sr1 | 50.23 (8) |
Ti5—O1—Sr1 | 90.56 (9) | O14iii—Ti5—Sr1 | 123.85 (7) |
Sr2i—O1—Sr1 | 103.25 (8) | O22iii—Ti5—Sr1 | 130.26 (8) |
Ti3—O1—Sr2ii | 85.29 (9) | O18iii—Ti5—Sr1 | 61.77 (7) |
Ti5—O1—Sr2ii | 89.15 (9) | Fe9iii—Ti5—Sr1 | 147.15 (3) |
Sr2i—O1—Sr2ii | 99.96 (8) | Ti9iii—Ti5—Sr1 | 147.15 (3) |
Sr1—O1—Sr2ii | 156.47 (10) | Ti11iii—Ti5—Sr1 | 90.63 (2) |
Ti4—O2—Ti2 | 164.66 (15) | O7—Ti6—O12vi | 96.64 (10) |
Ti4—O2—Sr2iii | 93.11 (10) | O7—Ti6—O13 | 96.19 (10) |
Ti2—O2—Sr2iii | 91.66 (10) | O12vi—Ti6—O13 | 93.12 (11) |
Ti4—O2—Sr1iv | 97.95 (10) | O7—Ti6—O19vi | 164.76 (11) |
Ti2—O2—Sr1iv | 95.37 (10) | O12vi—Ti6—O19vi | 83.29 (11) |
Sr2iii—O2—Sr1iv | 101.50 (8) | O13—Ti6—O19vi | 99.03 (11) |
Ti4—O2—Sr1 | 84.26 (9) | O7—Ti6—O15v | 85.13 (10) |
Ti2—O2—Sr1 | 87.25 (9) | O12vi—Ti6—O15v | 177.53 (11) |
Sr2iii—O2—Sr1 | 164.49 (10) | O13—Ti6—O15v | 84.96 (10) |
Sr1iv—O2—Sr1 | 94.01 (7) | O19vi—Ti6—O15v | 95.46 (11) |
Ti1—O3—Ti4 | 172.16 (16) | O7—Ti6—O6 | 82.66 (10) |
Ti1—O3—Ti7v | 93.26 (12) | O12vi—Ti6—O6 | 88.84 (11) |
Ti4—O3—Ti7v | 93.09 (11) | O13—Ti6—O6 | 177.83 (11) |
Ti1—O3—Sr1iv | 85.63 (10) | O19vi—Ti6—O6 | 82.10 (11) |
Ti4—O3—Sr1iv | 93.23 (10) | O15v—Ti6—O6 | 93.10 (11) |
Ti7v—O3—Sr1iv | 134.05 (12) | O7—Ti6—Fe7v | 41.84 (7) |
Ti1—O3—Sr1 | 84.98 (9) | O12vi—Ti6—Fe7v | 138.32 (8) |
Ti4—O3—Sr1 | 87.55 (9) | O13—Ti6—Fe7v | 89.18 (7) |
Ti7v—O3—Sr1 | 126.56 (11) | O19vi—Ti6—Fe7v | 137.35 (8) |
Sr1iv—O3—Sr1 | 99.16 (9) | O15v—Ti6—Fe7v | 43.35 (7) |
Ti8v—O4—Li2v | 120.8 (2) | O6—Ti6—Fe7v | 88.74 (8) |
Ti8v—O4—Ti1 | 100.30 (12) | O7—Ti6—Ti7v | 41.84 (7) |
Li2v—O4—Ti1 | 124.7 (2) | O12vi—Ti6—Ti7v | 138.32 (8) |
Ti8v—O4—Sr1 | 130.63 (13) | O13—Ti6—Ti7v | 89.18 (7) |
Li2v—O4—Sr1 | 89.05 (18) | O19vi—Ti6—Ti7v | 137.35 (8) |
Ti1—O4—Sr1 | 90.39 (10) | O15v—Ti6—Ti7v | 43.35 (7) |
Ti10ii—O5—Ti3 | 96.17 (11) | O6—Ti6—Ti7v | 88.74 (8) |
Ti10ii—O5—Li2v | 120.6 (2) | Fe7v—Ti6—Ti7v | 0.00 (4) |
Ti3—O5—Li2v | 123.8 (2) | O7—Ti6—Fe9vi | 137.06 (8) |
Ti10ii—O5—Sr1 | 133.97 (12) | O12vi—Ti6—Fe9vi | 40.96 (7) |
Ti3—O5—Sr1 | 93.41 (10) | O13—Ti6—Fe9vi | 93.30 (7) |
Li2v—O5—Sr1 | 89.38 (18) | O19vi—Ti6—Fe9vi | 42.78 (7) |
Ti3iv—O6—Ti6 | 97.81 (11) | O15v—Ti6—Fe9vi | 137.50 (8) |
Ti3iv—O6—Ti4 | 164.77 (15) | O6—Ti6—Fe9vi | 88.79 (8) |
Ti6—O6—Ti4 | 96.53 (11) | Fe7v—Ti6—Fe9vi | 177.45 (3) |
Ti3iv—O6—Sr1iv | 83.43 (9) | Ti7v—Ti6—Fe9vi | 177.45 (3) |
Ti6—O6—Sr1iv | 134.75 (12) | O7—Ti6—Ti9vi | 137.06 (8) |
Ti4—O6—Sr1iv | 90.12 (9) | O12vi—Ti6—Ti9vi | 40.96 (7) |
Ti3iv—O6—Sr2iii | 85.52 (9) | O13—Ti6—Ti9vi | 93.30 (7) |
Ti6—O6—Sr2iii | 133.05 (11) | O19vi—Ti6—Ti9vi | 42.78 (7) |
Ti4—O6—Sr2iii | 80.95 (8) | O15v—Ti6—Ti9vi | 137.50 (8) |
Sr1iv—O6—Sr2iii | 92.20 (7) | O6—Ti6—Ti9vi | 88.79 (8) |
Ti6—O7—Ti7v | 96.62 (11) | Fe7v—Ti6—Ti9vi | 177.45 (3) |
Ti6—O7—Ti4 | 100.76 (11) | Ti7v—Ti6—Ti9vi | 177.45 (3) |
Ti7v—O7—Ti4 | 100.50 (11) | Fe9vi—Ti6—Ti9vi | 0.00 (4) |
Ti6—O7—Sr2 | 98.53 (9) | O17—Ti7—O11iii | 84.73 (10) |
Ti7v—O7—Sr2 | 96.36 (9) | O17—Ti7—O7iii | 164.69 (11) |
Ti4—O7—Sr2 | 152.62 (12) | O11iii—Ti7—O7iii | 94.38 (10) |
Ti7—O8—Ti4 | 126.22 (12) | O17—Ti7—O8 | 98.45 (11) |
Ti7—O8—Ti10 | 95.50 (11) | O11iii—Ti7—O8 | 94.77 (10) |
Ti4—O8—Ti10 | 129.57 (12) | O7iii—Ti7—O8 | 96.86 (11) |
Ti7—O8—Sr2iii | 97.93 (10) | O17—Ti7—O15 | 96.78 (11) |
Ti4—O8—Sr2iii | 94.08 (10) | O11iii—Ti7—O15 | 178.36 (11) |
Ti10—O8—Sr2iii | 108.15 (9) | O7iii—Ti7—O15 | 84.33 (10) |
Ti8—O9—Ti5 | 125.42 (12) | O8—Ti7—O15 | 84.39 (10) |
Ti8—O9—Ti9 | 94.16 (11) | O17—Ti7—O3iii | 81.90 (11) |
Ti5—O9—Ti9 | 130.84 (12) | O11iii—Ti7—O3iii | 88.23 (10) |
Ti8—O9—Sr1 | 108.40 (10) | O7iii—Ti7—O3iii | 82.79 (10) |
Ti5—O9—Sr1 | 95.41 (10) | O8—Ti7—O3iii | 177.00 (10) |
Ti9—O9—Sr1 | 98.21 (9) | O15—Ti7—O3iii | 92.61 (11) |
Ti4—O10—Ti11 | 129.03 (12) | O17—Ti7—Ti8 | 43.85 (7) |
Ti4—O10—Ti8 | 126.81 (11) | O11iii—Ti7—Ti8 | 41.04 (7) |
Ti11—O10—Ti8 | 96.56 (10) | O7iii—Ti7—Ti8 | 134.48 (7) |
Ti4—O10—Sr1 | 95.23 (10) | O8—Ti7—Ti8 | 95.93 (7) |
Ti11—O10—Sr1 | 102.50 (9) | O15—Ti7—Ti8 | 140.41 (8) |
Ti8—O10—Sr1 | 100.30 (9) | O3iii—Ti7—Ti8 | 86.39 (7) |
Ti8v—O11—Ti11 | 130.04 (13) | O17—Ti7—Fe6iii | 138.16 (8) |
Ti8v—O11—Ti7v | 97.09 (11) | O11iii—Ti7—Fe6iii | 135.81 (7) |
Ti11—O11—Ti7v | 128.52 (12) | O7iii—Ti7—Fe6iii | 41.54 (7) |
Ti10ii—O12—Ti9 | 130.31 (13) | O8—Ti7—Fe6iii | 89.26 (7) |
Ti10ii—O12—Ti6ii | 129.04 (13) | O15—Ti7—Fe6iii | 42.85 (7) |
Ti9—O12—Ti6ii | 97.89 (11) | O3iii—Ti7—Fe6iii | 88.52 (7) |
Ti6—O13—Ti5vi | 128.23 (12) | Ti8—Ti7—Fe6iii | 174.08 (3) |
Ti6—O13—Ti10v | 95.01 (11) | O17—Ti7—Ti6iii | 138.16 (8) |
Ti5vi—O13—Ti10v | 128.07 (12) | O11iii—Ti7—Ti6iii | 135.81 (7) |
Ti6—O13—Sr2 | 99.05 (10) | O7iii—Ti7—Ti6iii | 41.54 (7) |
Ti5vi—O13—Sr2 | 96.49 (10) | O8—Ti7—Ti6iii | 89.26 (7) |
Ti10v—O13—Sr2 | 104.21 (9) | O15—Ti7—Ti6iii | 42.85 (7) |
Ti9—O14—Ti5v | 96.52 (11) | O3iii—Ti7—Ti6iii | 88.52 (7) |
Ti9—O14—Ti11 | 98.55 (11) | Ti8—Ti7—Ti6iii | 174.08 (3) |
Ti5v—O14—Ti11 | 101.11 (11) | Fe6iii—Ti7—Ti6iii | 0.00 (2) |
Ti9—O14—Sr1 | 99.31 (10) | O4iii—Ti8—O11iii | 95.25 (11) |
Ti5v—O14—Sr1 | 152.96 (12) | O4iii—Ti8—O9 | 102.30 (11) |
Ti11—O14—Sr1 | 98.05 (9) | O11iii—Ti8—O9 | 100.31 (10) |
Li2vii—O15—Ti6iii | 118.7 (2) | O4iii—Ti8—O16 | 95.80 (12) |
Li2vii—O15—Ti10 | 119.1 (2) | O11iii—Ti8—O16 | 166.03 (11) |
Ti6iii—O15—Ti10 | 101.58 (12) | O9—Ti8—O16 | 85.65 (10) |
Li2vii—O15—Ti7 | 120.2 (2) | O4iii—Ti8—O17 | 83.56 (11) |
Ti6iii—O15—Ti7 | 93.80 (11) | O11iii—Ti8—O17 | 83.62 (11) |
Ti10—O15—Ti7 | 98.71 (11) | O9—Ti8—O17 | 172.52 (11) |
Ti8—O16—Ti9 | 96.16 (11) | O16—Ti8—O17 | 89.15 (11) |
Ti8—O16—Li1vii | 120.0 (2) | O4iii—Ti8—O10 | 169.81 (11) |
Ti9—O16—Li1vii | 116.8 (2) | O11iii—Ti8—O10 | 89.14 (10) |
Ti8—O16—Ti11 | 102.71 (12) | O9—Ti8—O10 | 85.90 (10) |
Ti9—O16—Ti11 | 98.51 (11) | O16—Ti8—O10 | 78.63 (10) |
Li1vii—O16—Ti11 | 118.4 (2) | O17—Ti8—O10 | 87.80 (10) |
Ti7—O17—Li1 | 117.4 (2) | O4iii—Ti8—Ti7 | 92.08 (8) |
Ti7—O17—Ti1viii | 97.98 (12) | O11iii—Ti8—Ti7 | 41.87 (7) |
Li1—O17—Ti1viii | 121.0 (3) | O9—Ti8—Ti7 | 141.11 (8) |
Ti7—O17—Ti8 | 94.23 (11) | O16—Ti8—Ti7 | 129.04 (8) |
Li1—O17—Ti8 | 125.2 (2) | O17—Ti8—Ti7 | 41.92 (7) |
Ti1viii—O17—Ti8 | 94.53 (10) | O10—Ti8—Ti7 | 85.04 (7) |
Ti2ix—O18—Ti11 | 94.31 (11) | O4iii—Ti8—Ti9 | 96.68 (8) |
Ti2ix—O18—Ti5v | 165.37 (14) | O11iii—Ti8—Ti9 | 144.28 (8) |
Ti11—O18—Ti5v | 100.22 (11) | O9—Ti8—Ti9 | 44.19 (7) |
Ti2ix—O18—Sr2vii | 84.83 (9) | O16—Ti8—Ti9 | 42.05 (7) |
Ti11—O18—Sr2vii | 133.08 (11) | O17—Ti8—Ti9 | 131.12 (8) |
Ti5v—O18—Sr2vii | 86.52 (8) | O10—Ti8—Ti9 | 84.93 (7) |
Ti2ix—O18—Sr1v | 87.52 (9) | Ti7—Ti8—Ti9 | 168.07 (3) |
Ti11—O18—Sr1v | 134.98 (11) | O14—Ti9—O12 | 98.87 (10) |
Ti5v—O18—Sr1v | 80.99 (8) | O14—Ti9—O22 | 88.01 (11) |
Sr2vii—O18—Sr1v | 91.92 (7) | O12—Ti9—O22 | 92.85 (11) |
Li2—O19—Ti6ii | 115.4 (2) | O14—Ti9—O16 | 84.83 (10) |
Li2—O19—Ti9 | 122.7 (2) | O12—Ti9—O16 | 170.61 (11) |
Ti6ii—O19—Ti9 | 95.75 (11) | O22—Ti9—O16 | 95.91 (11) |
Li2—O19—Ti3x | 123.2 (2) | O14—Ti9—O19 | 172.29 (11) |
Ti6ii—O19—Ti3x | 97.72 (11) | O12—Ti9—O19 | 82.18 (10) |
Ti9—O19—Ti3x | 96.09 (11) | O22—Ti9—O19 | 84.31 (11) |
Ti10—O20—Ti3vi | 95.95 (12) | O16—Ti9—O19 | 95.32 (10) |
Ti10—O20—Li1 | 120.5 (2) | O14—Ti9—O9 | 94.43 (10) |
Ti3vi—O20—Li1 | 124.5 (2) | O12—Ti9—O9 | 88.21 (10) |
Ti10—O20—Sr2 | 135.83 (12) | O22—Ti9—O9 | 177.16 (11) |
Ti3vi—O20—Sr2 | 94.17 (9) | O16—Ti9—O9 | 82.88 (10) |
Li1—O20—Sr2 | 87.1 (2) | O19—Ti9—O9 | 93.23 (11) |
Ti11—O21—Li1 | 116.2 (2) | O14—Ti9—Fe5v | 43.05 (7) |
Ti11—O21—Ti2ix | 98.04 (11) | O12—Ti9—Fe5v | 93.54 (7) |
Li1—O21—Ti2ix | 128.3 (2) | O22—Ti9—Fe5v | 45.36 (8) |
Ti11—O21—Sr2 | 133.09 (12) | O16—Ti9—Fe5v | 95.01 (8) |
Li1—O21—Sr2 | 88.9 (2) | O19—Ti9—Fe5v | 129.38 (8) |
Ti2ix—O21—Sr2 | 94.88 (9) | O9—Ti9—Fe5v | 137.22 (8) |
Ti9—O22—Ti3x | 97.80 (12) | O14—Ti9—Ti5v | 43.05 (7) |
Ti9—O22—Ti5v | 92.39 (11) | O12—Ti9—Ti5v | 93.54 (7) |
Ti3x—O22—Ti5v | 166.84 (14) | O22—Ti9—Ti5v | 45.36 (8) |
Ti9—O22—Sr2vii | 134.64 (11) | O16—Ti9—Ti5v | 95.01 (8) |
Ti3x—O22—Sr2vii | 87.12 (9) | O19—Ti9—Ti5v | 129.38 (8) |
Ti5v—O22—Sr2vii | 91.65 (9) | O9—Ti9—Ti5v | 137.22 (8) |
Ti9—O22—Sr2xi | 131.09 (11) | Fe5v—Ti9—Ti5v | 0.00 (2) |
Ti3x—O22—Sr2xi | 83.71 (8) | O14—Ti9—Fe6ii | 140.02 (8) |
Ti5v—O22—Sr2xi | 83.32 (8) | O12—Ti9—Fe6ii | 41.15 (7) |
Sr2vii—O22—Sr2xi | 94.25 (7) | O22—Ti9—Fe6ii | 92.79 (8) |
O17—Li1—O16vii | 110.1 (4) | O16—Ti9—Fe6ii | 134.64 (8) |
O17—Li1—O21 | 112.9 (4) | O19—Ti9—Fe6ii | 41.47 (7) |
O16vii—Li1—O21 | 105.8 (3) | O9—Ti9—Fe6ii | 86.27 (7) |
O17—Li1—O20 | 113.1 (3) | Fe5v—Ti9—Fe6ii | 121.48 (3) |
O16vii—Li1—O20 | 110.2 (3) | Ti5v—Ti9—Fe6ii | 121.48 (3) |
O21—Li1—O20 | 104.4 (3) | O14—Ti9—Ti6ii | 140.02 (8) |
O17—Li1—Ti11 | 82.7 (2) | O12—Ti9—Ti6ii | 41.15 (7) |
O16vii—Li1—Ti11 | 121.6 (3) | O22—Ti9—Ti6ii | 92.79 (8) |
O21—Li1—Ti11 | 30.34 (13) | O16—Ti9—Ti6ii | 134.64 (8) |
O20—Li1—Ti11 | 116.0 (3) | O19—Ti9—Ti6ii | 41.47 (7) |
O17—Li1—Sr2 | 146.7 (3) | O9—Ti9—Ti6ii | 86.27 (7) |
O16vii—Li1—Sr2 | 103.1 (3) | Fe5v—Ti9—Ti6ii | 121.48 (3) |
O21—Li1—Sr2 | 53.69 (17) | Ti5v—Ti9—Ti6ii | 121.48 (3) |
O20—Li1—Sr2 | 54.56 (17) | Fe6ii—Ti9—Ti6ii | 0.000 (13) |
Ti11—Li1—Sr2 | 78.17 (15) | O20—Ti10—O12vi | 95.60 (11) |
O17—Li1—Ti7 | 31.17 (14) | O20—Ti10—O5vi | 85.99 (11) |
O16vii—Li1—Ti7 | 124.9 (3) | O12vi—Ti10—O5vi | 93.51 (11) |
O21—Li1—Ti7 | 123.4 (3) | O20—Ti10—O15 | 95.47 (11) |
O20—Li1—Ti7 | 81.9 (2) | O12vi—Ti10—O15 | 167.65 (11) |
Ti11—Li1—Ti7 | 95.85 (19) | O5vi—Ti10—O15 | 92.72 (11) |
Sr2—Li1—Ti7 | 124.7 (2) | O20—Ti10—O8 | 96.75 (11) |
O17—Li1—Ti9vii | 125.5 (3) | O12vi—Ti10—O8 | 92.72 (10) |
O16vii—Li1—Ti9vii | 31.52 (14) | O5vi—Ti10—O8 | 172.92 (11) |
O21—Li1—Ti9vii | 114.8 (3) | O15—Ti10—O8 | 80.54 (10) |
O20—Li1—Ti9vii | 78.7 (2) | O20—Ti10—O13iii | 173.46 (11) |
Ti11—Li1—Ti9vii | 142.2 (2) | O12vi—Ti10—O13iii | 90.90 (10) |
Sr2—Li1—Ti9vii | 84.92 (16) | O5vi—Ti10—O13iii | 94.39 (10) |
Ti7—Li1—Ti9vii | 121.4 (2) | O15—Ti10—O13iii | 77.99 (10) |
O17—Li1—Ti10 | 84.9 (2) | O8—Ti10—O13iii | 82.14 (9) |
O16vii—Li1—Ti10 | 123.7 (3) | O20—Ti10—Fe3vi | 43.74 (8) |
O21—Li1—Ti10 | 117.6 (3) | O12vi—Ti10—Fe3vi | 94.28 (8) |
O20—Li1—Ti10 | 28.21 (13) | O5vi—Ti10—Fe3vi | 42.32 (8) |
Ti11—Li1—Ti10 | 113.8 (2) | O15—Ti10—Fe3vi | 97.51 (8) |
Sr2—Li1—Ti10 | 78.38 (15) | O8—Ti10—Fe3vi | 140.35 (7) |
Ti7—Li1—Ti10 | 53.69 (11) | O13iii—Ti10—Fe3vi | 136.60 (7) |
Ti9vii—Li1—Ti10 | 95.20 (17) | O20—Ti10—Ti3vi | 43.74 (8) |
O17—Li1—Ti8vii | 80.7 (2) | O12vi—Ti10—Ti3vi | 94.28 (8) |
O16vii—Li1—Ti8vii | 29.85 (14) | O5vi—Ti10—Ti3vi | 42.32 (8) |
O21—Li1—Ti8vii | 124.1 (3) | O15—Ti10—Ti3vi | 97.51 (8) |
O20—Li1—Ti8vii | 119.9 (3) | O8—Ti10—Ti3vi | 140.35 (7) |
Ti11—Li1—Ti8vii | 123.9 (2) | O13iii—Ti10—Ti3vi | 136.60 (7) |
Sr2—Li1—Ti8vii | 132.6 (2) | Fe3vi—Ti10—Ti3vi | 0.00 (4) |
Ti7—Li1—Ti8vii | 96.57 (17) | O20—Ti10—Ti7 | 93.55 (8) |
Ti9vii—Li1—Ti8vii | 51.16 (11) | O12vi—Ti10—Ti7 | 132.83 (8) |
Ti10—Li1—Ti8vii | 117.52 (19) | O5vi—Ti10—Ti7 | 133.30 (8) |
O19—Li2—O4iii | 108.8 (3) | O15—Ti10—Ti7 | 40.75 (7) |
O19—Li2—O15vii | 108.4 (3) | O8—Ti10—Ti7 | 40.21 (7) |
O4iii—Li2—O15vii | 108.6 (3) | O13iii—Ti10—Ti7 | 81.42 (6) |
O19—Li2—O5iii | 116.3 (3) | Fe3vi—Ti10—Ti7 | 122.75 (3) |
O4iii—Li2—O5iii | 104.0 (3) | Ti3vi—Ti10—Ti7 | 122.75 (3) |
O15vii—Li2—O5iii | 110.4 (3) | O21—Ti11—O11 | 95.24 (11) |
O19—Li2—Ti6ii | 32.38 (12) | O21—Ti11—O10 | 103.79 (11) |
O4iii—Li2—Ti6ii | 120.2 (3) | O11—Ti11—O10 | 94.59 (10) |
O15vii—Li2—Ti6ii | 123.9 (2) | O21—Ti11—O18 | 85.96 (11) |
O5iii—Li2—Ti6ii | 83.96 (19) | O11—Ti11—O18 | 89.23 (11) |
O19—Li2—Sr1iii | 145.9 (3) | O10—Ti11—O18 | 169.12 (11) |
O4iii—Li2—Sr1iii | 54.51 (15) | O21—Ti11—O16 | 97.45 (11) |
O15vii—Li2—Sr1iii | 105.4 (2) | O11—Ti11—O16 | 167.29 (11) |
O5iii—Li2—Sr1iii | 53.64 (15) | O10—Ti11—O16 | 81.63 (10) |
Ti6ii—Li2—Sr1iii | 124.41 (18) | O18—Ti11—O16 | 92.45 (11) |
O19—Li2—Li2xii | 74.5 (2) | O21—Ti11—O14 | 164.54 (11) |
O4iii—Li2—Li2xii | 176.5 (3) | O11—Ti11—O14 | 89.83 (10) |
O15vii—Li2—Li2xii | 70.9 (2) | O10—Ti11—O14 | 90.31 (10) |
O5iii—Li2—Li2xii | 73.2 (2) | O18—Ti11—O14 | 79.50 (10) |
Ti6ii—Li2—Li2xii | 62.03 (17) | O16—Ti11—O14 | 78.10 (10) |
Sr1iii—Li2—Li2xii | 122.1 (2) | O21—Ti11—Fe2ix | 43.66 (8) |
O19—Li2—Ti8 | 80.17 (19) | O11—Ti11—Fe2ix | 90.99 (8) |
O4iii—Li2—Ti8 | 28.85 (12) | O10—Ti11—Fe2ix | 147.41 (8) |
O15vii—Li2—Ti8 | 123.1 (2) | O18—Ti11—Fe2ix | 42.38 (7) |
O5iii—Li2—Ti8 | 115.0 (2) | O16—Ti11—Fe2ix | 98.74 (8) |
Ti6ii—Li2—Ti8 | 93.66 (15) | O14—Ti11—Fe2ix | 121.85 (7) |
Sr1iii—Li2—Ti8 | 77.61 (13) | O21—Ti11—Ti2ix | 43.66 (8) |
Li2xii—Li2—Ti8 | 154.2 (3) | O11—Ti11—Ti2ix | 90.99 (8) |
O19—Li2—Ti10xiii | 87.4 (2) | O10—Ti11—Ti2ix | 147.41 (8) |
O4iii—Li2—Ti10xiii | 117.1 (3) | O18—Ti11—Ti2ix | 42.38 (7) |
O15vii—Li2—Ti10xiii | 123.3 (2) | O16—Ti11—Ti2ix | 98.74 (8) |
O5iii—Li2—Ti10xiii | 28.97 (11) | O14—Ti11—Ti2ix | 121.85 (7) |
Ti6ii—Li2—Ti10xiii | 55.00 (9) | Fe2ix—Ti11—Ti2ix | 0.00 (3) |
Sr1iii—Li2—Ti10xiii | 78.08 (12) | O21—Ti11—Ti9 | 135.39 (9) |
Li2xii—Li2—Ti10xiii | 61.45 (17) | O11—Ti11—Ti9 | 127.95 (8) |
Ti8—Li2—Ti10xiii | 113.05 (18) | O10—Ti11—Ti9 | 85.35 (7) |
O19—Li2—Ti6viii | 124.0 (3) | O18—Ti11—Ti9 | 84.28 (8) |
O4iii—Li2—Ti6viii | 119.0 (2) | O16—Ti11—Ti9 | 39.91 (7) |
O15vii—Li2—Ti6viii | 30.80 (12) | O14—Ti11—Ti9 | 38.19 (7) |
O5iii—Li2—Ti6viii | 79.65 (19) | Fe2ix—Ti11—Ti9 | 115.83 (3) |
Ti6ii—Li2—Ti6viii | 120.80 (17) | Ti2ix—Ti11—Ti9 | 115.83 (3) |
Sr1iii—Li2—Ti6viii | 88.27 (13) | O21—Sr2—O20 | 73.53 (8) |
Li2xii—Li2—Ti6viii | 58.77 (18) | O21—Sr2—O8v | 93.53 (7) |
Ti8—Li2—Ti6viii | 144.49 (18) | O20—Sr2—O8v | 129.53 (8) |
Ti10xiii—Li2—Ti6viii | 95.19 (14) | O21—Sr2—O1ix | 115.92 (7) |
O3iv—Ti1—O3 | 95.78 (18) | O20—Sr2—O1ix | 117.46 (8) |
O3iv—Ti1—O4iv | 94.16 (11) | O8v—Sr2—O1ix | 112.10 (8) |
O3—Ti1—O4iv | 92.36 (11) | O21—Sr2—O13 | 130.51 (7) |
O3iv—Ti1—O4 | 92.36 (11) | O20—Sr2—O13 | 88.98 (7) |
O3—Ti1—O4 | 94.16 (11) | O8v—Sr2—O13 | 62.60 (7) |
O4iv—Ti1—O4 | 170.26 (16) | O1ix—Sr2—O13 | 113.26 (7) |
O3iv—Ti1—O17xiv | 86.78 (12) | O21—Sr2—O7 | 67.74 (7) |
O3—Ti1—O17xiv | 173.56 (10) | O20—Sr2—O7 | 65.83 (7) |
O4iv—Ti1—O17xiv | 81.54 (11) | O8v—Sr2—O7 | 64.16 (8) |
O4—Ti1—O17xiv | 91.63 (11) | O1ix—Sr2—O7 | 175.36 (7) |
O3iv—Ti1—O17v | 173.56 (10) | O13—Sr2—O7 | 62.87 (7) |
O3—Ti1—O17v | 86.78 (12) | O21—Sr2—O2v | 62.05 (8) |
O4iv—Ti1—O17v | 91.63 (11) | O20—Sr2—O2v | 135.15 (8) |
O4—Ti1—O17v | 81.54 (11) | O8v—Sr2—O2v | 62.45 (7) |
O17xiv—Ti1—O17v | 91.29 (15) | O1ix—Sr2—O2v | 79.29 (8) |
O3iv—Ti1—Fe8xiv | 89.51 (9) | O13—Sr2—O2v | 124.17 (7) |
O3—Ti1—Fe8xiv | 131.05 (8) | O7—Sr2—O2v | 100.67 (7) |
O4iv—Ti1—Fe8xiv | 38.69 (8) | O21—Sr2—O22vii | 92.95 (7) |
O4—Ti1—Fe8xiv | 134.31 (8) | O20—Sr2—O22vii | 59.79 (7) |
O17xiv—Ti1—Fe8xiv | 42.89 (7) | O8v—Sr2—O22vii | 170.04 (7) |
O17v—Ti1—Fe8xiv | 93.26 (8) | O1ix—Sr2—O22vii | 58.13 (8) |
O3iv—Ti1—Ti8xiv | 89.51 (9) | O13—Sr2—O22vii | 117.82 (7) |
O3—Ti1—Ti8xiv | 131.05 (8) | O7—Sr2—O22vii | 125.48 (7) |
O4iv—Ti1—Ti8xiv | 38.69 (8) | O2v—Sr2—O22vii | 114.51 (7) |
O4—Ti1—Ti8xiv | 134.31 (8) | O21—Sr2—O18vii | 58.16 (7) |
O17xiv—Ti1—Ti8xiv | 42.89 (7) | O20—Sr2—O18vii | 95.67 (7) |
O17v—Ti1—Ti8xiv | 93.26 (8) | O8v—Sr2—O18vii | 118.76 (7) |
Fe8xiv—Ti1—Ti8xiv | 0.00 (3) | O1ix—Sr2—O18vii | 57.98 (7) |
O3iv—Ti1—Fe8v | 131.05 (8) | O13—Sr2—O18vii | 171.23 (7) |
O3—Ti1—Fe8v | 89.51 (9) | O7—Sr2—O18vii | 125.86 (7) |
O4iv—Ti1—Fe8v | 134.31 (8) | O2v—Sr2—O18vii | 56.31 (7) |
O4—Ti1—Fe8v | 38.69 (8) | O22vii—Sr2—O18vii | 59.15 (7) |
O17xiv—Ti1—Fe8v | 93.26 (8) | O21—Sr2—O1vi | 132.94 (7) |
O17v—Ti1—Fe8v | 42.89 (7) | O20—Sr2—O1vi | 60.44 (7) |
Fe8xiv—Ti1—Fe8v | 122.19 (5) | O8v—Sr2—O1vi | 122.47 (7) |
Ti8xiv—Ti1—Fe8v | 122.19 (5) | O1ix—Sr2—O1vi | 80.04 (8) |
O3iv—Ti1—Ti8v | 131.05 (8) | O13—Sr2—O1vi | 61.23 (7) |
O3—Ti1—Ti8v | 89.51 (9) | O7—Sr2—O1vi | 99.56 (7) |
O4iv—Ti1—Ti8v | 134.31 (8) | O2v—Sr2—O1vi | 158.82 (8) |
O4—Ti1—Ti8v | 38.69 (8) | O22vii—Sr2—O1vi | 56.61 (7) |
O17xiv—Ti1—Ti8v | 93.26 (8) | O18vii—Sr2—O1vi | 114.88 (7) |
O17v—Ti1—Ti8v | 42.89 (7) | O21—Sr2—O6v | 116.82 (7) |
Fe8xiv—Ti1—Ti8v | 122.19 (5) | O20—Sr2—O6v | 168.90 (7) |
Ti8xiv—Ti1—Ti8v | 122.19 (5) | O8v—Sr2—O6v | 56.56 (7) |
Fe8v—Ti1—Ti8v | 0.00 (3) | O1ix—Sr2—O6v | 55.54 (7) |
O2—Ti2—O2iv | 92.06 (16) | O13—Sr2—O6v | 86.76 (7) |
O2—Ti2—O18iii | 99.00 (11) | O7—Sr2—O6v | 120.65 (7) |
O2iv—Ti2—O18iii | 90.88 (11) | O2v—Sr2—O6v | 54.80 (7) |
O2—Ti2—O18i | 90.88 (11) | O22vii—Sr2—O6v | 113.63 (7) |
O2iv—Ti2—O18i | 99.00 (11) | O18vii—Sr2—O6v | 87.32 (7) |
O18iii—Ti2—O18i | 165.80 (16) | O1vi—Sr2—O6v | 108.62 (7) |
O2—Ti2—O21i | 172.16 (10) | O21—Sr2—O22xvi | 171.57 (7) |
O2iv—Ti2—O21i | 91.11 (11) | O20—Sr2—O22xvi | 112.65 (7) |
O18iii—Ti2—O21i | 88.12 (10) | O8v—Sr2—O22xvi | 86.74 (7) |
O18i—Ti2—O21i | 81.55 (10) | O1ix—Sr2—O22xvi | 56.51 (7) |
O2—Ti2—O21iii | 91.11 (11) | O13—Sr2—O22xvi | 56.77 (7) |
O2iv—Ti2—O21iii | 172.16 (10) | O7—Sr2—O22xvi | 119.62 (7) |
O18iii—Ti2—O21iii | 81.55 (10) | O2v—Sr2—O22xvi | 110.98 (7) |
O18i—Ti2—O21iii | 88.12 (10) | O22vii—Sr2—O22xvi | 85.75 (7) |
O21i—Ti2—O21iii | 86.66 (15) | O18vii—Sr2—O22xvi | 114.48 (7) |
O2—Ti2—Fe11iii | 94.54 (8) | O1vi—Sr2—O22xvi | 52.36 (7) |
O2iv—Ti2—Fe11iii | 134.19 (8) | O6v—Sr2—O22xvi | 56.63 (7) |
O18iii—Ti2—Fe11iii | 43.32 (8) | O21—Sr2—Li1 | 37.40 (13) |
O18i—Ti2—Fe11iii | 126.11 (8) | O20—Sr2—Li1 | 38.36 (13) |
O21i—Ti2—Fe11iii | 88.37 (8) | O8v—Sr2—Li1 | 123.73 (13) |
O21iii—Ti2—Fe11iii | 38.30 (7) | O1ix—Sr2—Li1 | 114.25 (14) |
O2—Ti2—Ti11iii | 94.54 (8) | O13—Sr2—Li1 | 121.20 (13) |
O2iv—Ti2—Ti11iii | 134.19 (8) | O7—Sr2—Li1 | 70.38 (14) |
O18iii—Ti2—Ti11iii | 43.32 (8) | O2v—Sr2—Li1 | 97.04 (13) |
O18i—Ti2—Ti11iii | 126.11 (8) | O22vii—Sr2—Li1 | 65.32 (14) |
O21i—Ti2—Ti11iii | 88.37 (8) | O18vii—Sr2—Li1 | 66.02 (13) |
O21iii—Ti2—Ti11iii | 38.30 (7) | O1vi—Sr2—Li1 | 95.61 (13) |
Fe11iii—Ti2—Ti11iii | 0.00 (3) | O6v—Sr2—Li1 | 149.95 (13) |
O2—Ti2—Fe11i | 134.19 (8) | O22xvi—Sr2—Li1 | 146.38 (13) |
O2iv—Ti2—Fe11i | 94.54 (8) | O21—Sr2—Ti3vi | 101.09 (6) |
O18iii—Ti2—Fe11i | 126.11 (8) | O20—Sr2—Ti3vi | 35.05 (6) |
O18i—Ti2—Fe11i | 43.32 (8) | O8v—Sr2—Ti3vi | 148.72 (5) |
O21i—Ti2—Fe11i | 38.30 (7) | O1ix—Sr2—Ti3vi | 86.16 (6) |
O21iii—Ti2—Fe11i | 88.37 (8) | O13—Sr2—Ti3vi | 87.18 (5) |
Fe11iii—Ti2—Fe11i | 112.02 (5) | O7—Sr2—Ti3vi | 96.01 (5) |
Ti11iii—Ti2—Fe11i | 112.02 (5) | O2v—Sr2—Ti3vi | 148.55 (5) |
O2—Ti2—Ti11i | 134.19 (8) | O22vii—Sr2—Ti3vi | 35.99 (5) |
O2iv—Ti2—Ti11i | 94.54 (8) | O18vii—Sr2—Ti3vi | 92.35 (5) |
O18iii—Ti2—Ti11i | 126.11 (8) | O1vi—Sr2—Ti3vi | 32.98 (5) |
O18i—Ti2—Ti11i | 43.32 (8) | O6v—Sr2—Ti3vi | 134.34 (5) |
O21i—Ti2—Ti11i | 38.30 (7) | O22xvi—Sr2—Ti3vi | 82.73 (5) |
O21iii—Ti2—Ti11i | 88.37 (8) | Li1—Sr2—Ti3vi | 63.86 (12) |
Fe11iii—Ti2—Ti11i | 112.02 (5) | O21—Sr2—Ti2ix | 35.71 (6) |
Ti11iii—Ti2—Ti11i | 112.02 (5) | O20—Sr2—Ti2ix | 103.09 (6) |
Fe11i—Ti2—Ti11i | 0.00 (3) | O8v—Sr2—Ti2ix | 89.96 (5) |
O1—Ti3—O5 | 96.42 (12) | O1ix—Sr2—Ti2ix | 84.73 (6) |
O1—Ti3—O6iv | 92.40 (11) | O13—Sr2—Ti2ix | 150.96 (5) |
O5—Ti3—O6iv | 91.70 (11) | O7—Sr2—Ti2ix | 97.82 (5) |
O1—Ti3—O20ii | 97.04 (11) | O2v—Sr2—Ti2ix | 33.70 (5) |
O5—Ti3—O20ii | 81.75 (11) | O22vii—Sr2—Ti2ix | 90.88 (5) |
O6iv—Ti3—O20ii | 169.04 (12) | O18vii—Sr2—Ti2ix | 34.44 (5) |
O1—Ti3—O22xv | 92.14 (11) | O1vi—Sr2—Ti2ix | 147.39 (5) |
O5—Ti3—O22xv | 167.17 (11) | O6v—Sr2—Ti2ix | 85.40 (5) |
O6iv—Ti3—O22xv | 97.49 (11) | O22xvi—Sr2—Ti2ix | 135.91 (5) |
O20ii—Ti3—O22xv | 87.74 (10) | Li1—Sr2—Ti2ix | 64.84 (12) |
O1—Ti3—O19xv | 171.29 (11) | Ti3vi—Sr2—Ti2ix | 117.79 (2) |
O5—Ti3—O19xv | 90.71 (11) | O5—Sr1—O4 | 71.18 (8) |
O6iv—Ti3—O19xv | 82.36 (11) | O5—Sr1—O9 | 90.71 (7) |
O20ii—Ti3—O19xv | 88.90 (10) | O4—Sr1—O9 | 129.86 (8) |
O22xv—Ti3—O19xv | 81.71 (11) | O5—Sr1—O10 | 131.65 (7) |
O1—Ti3—Fe10ii | 97.13 (9) | O4—Sr1—O10 | 94.50 (7) |
O5—Ti3—Fe10ii | 41.51 (7) | O9—Sr1—O10 | 63.01 (7) |
O6iv—Ti3—Fe10ii | 132.91 (9) | O5—Sr1—O14 | 68.14 (7) |
O20ii—Ti3—Fe10ii | 40.31 (7) | O4—Sr1—O14 | 65.71 (8) |
O22xv—Ti3—Fe10ii | 127.90 (8) | O9—Sr1—O14 | 64.15 (7) |
O19xv—Ti3—Fe10ii | 91.52 (8) | O10—Sr1—O14 | 63.97 (7) |
O1—Ti3—Ti10ii | 97.13 (9) | O5—Sr1—O2iv | 113.94 (7) |
O5—Ti3—Ti10ii | 41.51 (7) | O4—Sr1—O2iv | 117.25 (8) |
O6iv—Ti3—Ti10ii | 132.91 (9) | O9—Sr1—O2iv | 112.85 (8) |
O20ii—Ti3—Ti10ii | 40.31 (7) | O10—Sr1—O2iv | 113.60 (7) |
O22xv—Ti3—Ti10ii | 127.90 (8) | O14—Sr1—O2iv | 176.65 (7) |
O19xv—Ti3—Ti10ii | 91.52 (8) | O5—Sr1—O3iv | 93.99 (8) |
Fe10ii—Ti3—Ti10ii | 0.00 (3) | O4—Sr1—O3iv | 60.29 (8) |
O1—Ti3—Fe9xv | 131.90 (9) | O9—Sr1—O3iv | 169.84 (8) |
O5—Ti3—Fe9xv | 131.64 (8) | O10—Sr1—O3iv | 119.11 (8) |
O6iv—Ti3—Fe9xv | 88.54 (8) | O14—Sr1—O3iv | 126.00 (8) |
O20ii—Ti3—Fe9xv | 89.28 (8) | O2iv—Sr1—O3iv | 56.99 (8) |
O22xv—Ti3—Fe9xv | 40.31 (8) | O5—Sr1—O1 | 61.36 (7) |
O19xv—Ti3—Fe9xv | 41.44 (7) | O4—Sr1—O1 | 131.40 (7) |
Fe10ii—Ti3—Fe9xv | 116.65 (3) | O9—Sr1—O1 | 63.11 (7) |
Ti10ii—Ti3—Fe9xv | 116.65 (3) | O10—Sr1—O1 | 124.28 (7) |
O1—Ti3—Ti9xv | 131.90 (9) | O14—Sr1—O1 | 103.36 (7) |
O5—Ti3—Ti9xv | 131.64 (8) | O2iv—Sr1—O1 | 75.95 (7) |
O6iv—Ti3—Ti9xv | 88.54 (8) | O3iv—Sr1—O1 | 111.58 (7) |
O20ii—Ti3—Ti9xv | 89.28 (8) | O5—Sr1—O3 | 131.91 (8) |
O22xv—Ti3—Ti9xv | 40.31 (8) | O4—Sr1—O3 | 60.98 (7) |
O19xv—Ti3—Ti9xv | 41.44 (7) | O9—Sr1—O3 | 123.14 (7) |
Fe10ii—Ti3—Ti9xv | 116.65 (3) | O10—Sr1—O3 | 60.40 (7) |
Ti10ii—Ti3—Ti9xv | 116.65 (3) | O14—Sr1—O3 | 95.07 (7) |
Fe9xv—Ti3—Ti9xv | 0.00 (3) | O2iv—Sr1—O3 | 85.38 (8) |
O2—Ti4—O10 | 99.99 (11) | O3iv—Sr1—O3 | 58.95 (10) |
O2—Ti4—O8 | 97.24 (11) | O1—Sr1—O3 | 161.01 (8) |
O10—Ti4—O8 | 96.26 (10) | O5—Sr1—O6iv | 58.54 (7) |
O2—Ti4—O7 | 165.64 (11) | O4—Sr1—O6iv | 91.35 (8) |
O10—Ti4—O7 | 91.25 (10) | O9—Sr1—O6iv | 118.88 (7) |
O8—Ti4—O7 | 90.32 (11) | O10—Sr1—O6iv | 169.58 (7) |
O2—Ti4—O3 | 88.21 (12) | O14—Sr1—O6iv | 126.42 (7) |
O10—Ti4—O3 | 89.56 (10) | O2iv—Sr1—O6iv | 55.98 (7) |
O8—Ti4—O3 | 171.20 (11) | O3iv—Sr1—O6iv | 57.06 (8) |
O7—Ti4—O3 | 82.94 (11) | O1—Sr1—O6iv | 55.85 (7) |
O2—Ti4—O6 | 88.56 (11) | O3—Sr1—O6iv | 115.77 (7) |
O10—Ti4—O6 | 169.95 (10) | O5—Sr1—O18iii | 116.87 (7) |
O8—Ti4—O6 | 87.82 (11) | O4—Sr1—O18iii | 170.04 (7) |
O7—Ti4—O6 | 79.52 (10) | O9—Sr1—O18iii | 58.07 (7) |
O3—Ti4—O6 | 85.40 (11) | O10—Sr1—O18iii | 84.24 (7) |
O2—Ti4—Ti6 | 129.90 (8) | O14—Sr1—O18iii | 121.85 (7) |
O10—Ti4—Ti6 | 129.61 (7) | O2iv—Sr1—O18iii | 55.01 (7) |
O8—Ti4—Ti6 | 85.33 (7) | O3iv—Sr1—O18iii | 111.79 (7) |
O7—Ti4—Ti6 | 38.38 (7) | O1—Sr1—O18iii | 55.67 (7) |
O3—Ti4—Ti6 | 85.88 (8) | O3—Sr1—O18iii | 110.28 (7) |
O6—Ti4—Ti6 | 41.40 (8) | O6iv—Sr1—O18iii | 88.51 (7) |
O2—Ti4—Fe7v | 132.59 (9) | O5—Sr1—O2 | 168.29 (7) |
O10—Ti4—Fe7v | 86.47 (7) | O4—Sr1—O2 | 114.52 (7) |
O8—Ti4—Fe7v | 128.96 (8) | O9—Sr1—O2 | 92.64 (7) |
O7—Ti4—Fe7v | 38.65 (7) | O10—Sr1—O2 | 59.45 (7) |
O3—Ti4—Fe7v | 44.63 (8) | O14—Sr1—O2 | 123.30 (7) |
O6—Ti4—Fe7v | 83.83 (8) | O2iv—Sr1—O2 | 54.51 (9) |
Ti6—Ti4—Fe7v | 56.48 (2) | O3iv—Sr1—O2 | 81.03 (7) |
O2—Ti4—Ti7v | 132.59 (9) | O1—Sr1—O2 | 110.52 (7) |
O10—Ti4—Ti7v | 86.47 (7) | O3—Sr1—O2 | 53.84 (7) |
O8—Ti4—Ti7v | 128.96 (8) | O6iv—Sr1—O2 | 110.22 (7) |
O7—Ti4—Ti7v | 38.65 (7) | O18iii—Sr1—O2 | 56.46 (7) |
O3—Ti4—Ti7v | 44.63 (8) | O5—Sr1—Li2v | 36.99 (11) |
O6—Ti4—Ti7v | 83.83 (8) | O4—Sr1—Li2v | 36.44 (11) |
Ti6—Ti4—Ti7v | 56.48 (2) | O9—Sr1—Li2v | 121.54 (11) |
Fe7v—Ti4—Ti7v | 0.00 (2) | O10—Sr1—Li2v | 124.84 (11) |
O1—Ti5—O13ii | 99.71 (11) | O14—Sr1—Li2v | 70.87 (12) |
O1—Ti5—O9 | 97.66 (11) | O2iv—Sr1—Li2v | 112.41 (12) |
O13ii—Ti5—O9 | 95.14 (10) | O3iv—Sr1—Li2v | 66.36 (12) |
O1—Ti5—O14iii | 162.76 (11) | O1—Sr1—Li2v | 95.01 (11) |
O13ii—Ti5—O14iii | 93.16 (10) | O3—Sr1—Li2v | 95.34 (11) |
O9—Ti5—O14iii | 92.51 (10) | O6iv—Sr1—Li2v | 63.95 (11) |
O1—Ti5—O22iii | 86.46 (11) | O18iii—Sr1—Li2v | 148.92 (11) |
O13ii—Ti5—O22iii | 89.01 (10) | O2—Sr1—Li2v | 144.42 (11) |
O9—Ti5—O22iii | 173.56 (10) | O5—Sr1—Ti1 | 99.95 (6) |
O14iii—Ti5—O22iii | 82.32 (10) | O4—Sr1—Ti1 | 36.03 (5) |
O1—Ti5—O18iii | 87.73 (10) | O9—Sr1—Ti1 | 152.27 (5) |
O13ii—Ti5—O18iii | 171.78 (10) | O10—Sr1—Ti1 | 91.39 (5) |
O9—Ti5—O18iii | 87.25 (10) | O14—Sr1—Ti1 | 96.10 (5) |
O14iii—Ti5—O18iii | 78.86 (10) | O2iv—Sr1—Ti1 | 86.18 (6) |
O22iii—Ti5—O18iii | 87.97 (10) | O3iv—Sr1—Ti1 | 34.97 (5) |
O1—Ti5—Fe9iii | 128.37 (8) | O1—Sr1—Ti1 | 144.04 (5) |
O13ii—Ti5—Fe9iii | 87.24 (7) | O3—Sr1—Ti1 | 34.93 (5) |
O9—Ti5—Fe9iii | 132.89 (8) | O6iv—Sr1—Ti1 | 88.27 (5) |
O14iii—Ti5—Fe9iii | 40.43 (7) | O18iii—Sr1—Ti1 | 134.03 (5) |
O22iii—Ti5—Fe9iii | 42.25 (7) | O2—Sr1—Ti1 | 82.08 (5) |
O18iii—Ti5—Fe9iii | 85.39 (7) | Li2v—Sr1—Ti1 | 63.15 (9) |
O1—Ti5—Ti9iii | 128.37 (8) | O5—Sr1—Ti3 | 34.79 (6) |
O13ii—Ti5—Ti9iii | 87.24 (7) | O4—Sr1—Ti3 | 98.59 (5) |
O9—Ti5—Ti9iii | 132.89 (8) | O9—Sr1—Ti3 | 89.22 (5) |
O14iii—Ti5—Ti9iii | 40.43 (7) | O10—Sr1—Ti3 | 151.30 (5) |
O22iii—Ti5—Ti9iii | 42.25 (7) | O14—Sr1—Ti3 | 98.60 (5) |
O18iii—Ti5—Ti9iii | 85.39 (7) | O2iv—Sr1—Ti3 | 82.66 (5) |
Fe9iii—Ti5—Ti9iii | 0.00 (2) | O3iv—Sr1—Ti3 | 89.51 (6) |
O1—Ti5—Ti11iii | 125.79 (8) | O1—Sr1—Ti3 | 33.77 (5) |
O13ii—Ti5—Ti11iii | 133.78 (8) | O3—Sr1—Ti3 | 147.60 (6) |
O9—Ti5—Ti11iii | 87.12 (7) | O6iv—Sr1—Ti3 | 34.85 (5) |
O14iii—Ti5—Ti11iii | 40.66 (7) | O18iii—Sr1—Ti3 | 86.95 (5) |
O22iii—Ti5—Ti11iii | 86.45 (7) | O2—Sr1—Ti3 | 134.00 (5) |
O18iii—Ti5—Ti11iii | 38.35 (7) | Li2v—Sr1—Ti3 | 62.31 (10) |
Fe9iii—Ti5—Ti11iii | 59.77 (2) | Ti1—Sr1—Ti3 | 114.00 (2) |
Symmetry codes: (i) x−1/2, y+1/2, −z+1/2; (ii) −x+1/2, −y+1/2, z+1/2; (iii) −x+1/2, y+1/2, z; (iv) −x, y, −z+1/2; (v) −x+1/2, y−1/2, z; (vi) −x+1/2, −y+1/2, z−1/2; (vii) −x+1, y, −z+1/2; (viii) x+1/2, y+1/2, −z+1/2; (ix) x+1/2, y−1/2, −z+1/2; (x) x+1/2, −y+1/2, −z+1; (xi) x, −y, z+1/2; (xii) −x+1, −y+1, −z+1; (xiii) x, −y+1, z+1/2; (xiv) x−1/2, y−1/2, −z+1/2; (xv) x−1/2, −y+1/2, −z+1; (xvi) x, −y, z−1/2. |
Experimental details
| (cr312) | (cr4d) | (srfei) |
Crystal data |
Chemical formula | CrLiO11SrTi4 | CrLiO11SrTi4 | FeLiO11SrTi4 |
Mr | 514.16 | 514.16 | 518.01 |
Crystal system, space group | Orthorhombic, Pnma | Orthorhombic, Pnma | Othorhombic, Pbcn |
Temperature (K) | 293 | 293 | 293 |
a, b, c (Å) | 13.818 (1), 5.755 (1), 9.901 (1) | 13.798 (2), 5.763 (1), 9.890 (2) | 13.875 (6), 11.492 (3), 19.887 (3) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 787.35 (17) | 786.4 (2) | 3171.1 (17) |
Z | 4 | 4 | 16 |
Radiation type | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 11.73 | 11.75 | 12.14 |
Crystal size (mm) | 0.09 × 0.08 × 0.07 | 0.05 × 0.04 × 0.01 | 0.08 × 0.06 × 0.06 |
|
Data collection |
Diffractometer | Four-circle diffractometer | Four circle diffractometer | Four-circle diffractometer |
Absorption correction | Multi-scan | Multi-scan | Multi-scan |
Tmin, Tmax | 0.35, 0.44 | 0.55, 0.89 | 0.38, 0.48 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10321, 1493, 1393 | 6546, 1243, 957 | 51725, 6973, 4841 |
Rint | 0.025 | 0.047 | 0.050 |
(sin θ/λ)max (Å−1) | 0.746 | 0.704 | 0.807 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.056, 1.20 | 0.04, 0.073, 1.18 | 0.053, 0.085, 1.21 |
No. of reflections | 1493 | 1243 | 6973 |
No. of parameters | 98 | 98 | 327 |
| w = 1/[σ2(Fo2) + (0.0153P)2 + 2.5599P] where P = (Fo2 + 2Fc2)/3 | w = 1/[σ2(Fo2) + (0.P)2 + 8.8912P] where P = (Fo2 + 2Fc2)/3 | w = 1/[σ2(Fo2) + (0.0282P)2 + 14.933P] where P = (Fo2 + 2Fc2)/3 |
Δρmax, Δρmin (e Å−3) | 0.63, −0.63 | 0.76, −0.74 | 1.54, −1.37 |
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