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The non-perovskite compound LaTi2Al9O19 was synthesized and structurally characterized by conventional X-ray powder diffraction and shown to be isostructural with SrTi3Al8O19, as confirmed by bond-valence sum calculations. The dielectric properties of LaTi2Al9O19 at 1 MHz were measured. The crystal structure of La3Ti5Al15O37, which is referred to as the most complex structure solved ab initio from X-ray powder diffraction (XRPD) to date, is shown to be incorrect.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111039759/hw5019sup1.cif
Contains datablocks global, I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111039759/hw5019Isup2.rtv
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768111039759/hw5019sup3.pdf
Rietveld plot and tables of bond-valence sums

Computing details top

Program(s) used to refine structure: Topas Academic v4.1 (Coelho, 2007).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
(I) top
Crystal data top
Al9LaO19Ti2Z = 8
Mr = 781.47Dx = 4.342 Mg m3
Monoclinic, C2/cCu Kα1 radiation, λ = 1.54059 Å
a = 22.59355 (18) ÅT = 293 K
b = 10.99919 (9) ÅParticle morphology: irregular
c = 9.72968 (7) Åpale yellow
β = 98.5634 (5)°irregular, ? × ? × ? mm
V = 2390.97 (3) Å3Specimen preparation: Prepared at 1773 K
Data collection top
PANalytical X'Pert PRO MPD
diffractometer
Data collection mode: reflection
Ge, Johansson type, primary monochromatorScan method: step
Specimen mounting: flat plate2θmin = 5°, 2θmax = 120°, 2θstep = 0.033°
Refinement top
Rp = 0.049Profile function: TCHZ-pseudo Voigt
Rwp = 0.067109 parameters
Rexp = 0.034Weighting scheme based on measured s.u.'s
χ2 = 4.004(Δ/σ)max = 0.001
3485 data pointsBackground function: Chebychev polynomial, order 3
Excluded region(s): nonePreferred orientation correction: none
Crystal data top
Al9LaO19Ti2β = 98.5634 (5)°
Mr = 781.47V = 2390.97 (3) Å3
Monoclinic, C2/cZ = 8
a = 22.59355 (18) ÅCu Kα1 radiation, λ = 1.54059 Å
b = 10.99919 (9) ÅT = 293 K
c = 9.72968 (7) Åirregular, ? × ? × ? mm
Data collection top
PANalytical X'Pert PRO MPD
diffractometer
Scan method: step
Specimen mounting: flat plate2θmin = 5°, 2θmax = 120°, 2θstep = 0.033°
Data collection mode: reflection
Refinement top
Rp = 0.049χ2 = 4.004
Rwp = 0.0673485 data points
Rexp = 0.034109 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
La10.44578 (8)0.8695 (3)0.06524 (17)
Ti10.6045 (2)0.8814 (9)0.1285 (5)
Ti20.8105 (2)0.8820 (8)0.8692 (5)
Al10.7717 (3)0.1275 (12)0.6791 (8)
Al20.6944 (5)0.2612 (9)0.9082 (10)
Al30.5299 (3)0.6259 (10)0.0912 (9)
Al40.50.6247 (16)0.75
Al50.6056 (5)0.7615 (9)0.8653 (10)
Al60.3985 (4)0.6282 (16)0.8862 (9)
Al70.6047 (5)0.4902 (10)0.8682 (11)
Al80.6936 (3)0.1291 (14)0.1587 (8)
Al90.6963 (4)0.9933 (9)0.9094 (10)
Al100.50.8835 (14)0.75
O10.6549 (7)0.871 (4)0.8076 (15)
O20.5457 (10)0.766 (2)0.167 (2)
O30.5473 (11)0.999 (2)0.169 (2)
O40.7401 (6)0.132 (2)0.0046 (15)
O50.7548 (7)0.758 (3)0.7398 (15)
O60.5530 (7)0.627 (3)0.9240 (16)
O70.3544 (6)0.873 (3)0.1926 (15)
O80.7557 (6)0.891 (2)0.0024 (16)
O90.3497 (10)1.002 (2)0.941 (2)
O100.8513 (10)0.005 (2)0.949 (2)
O110.5531 (11)0.493 (2)0.193 (2)
O120.4497 (7)0.628 (3)0.0591 (16)
O130.2481 (7)0.507 (3)0.2595 (17)
O140.3564 (10)0.751 (2)0.953 (2)
O150.5463 (10)0.246 (2)0.205 (2)
O160.4455 (7)0.130 (3)0.0800 (15)
O170.3509 (6)0.370 (3)0.2042 (14)
O180.3474 (7)0.628 (4)0.1988 (16)
O190.6409 (10)0.751 (2)0.038 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
La1—O22.59 (2)Al4—O15ix1.86 (3)
La1—O32.76 (2)Al5—O11.79 (3)
La1—O72.562 (14)Al5—O62.03 (3)
La1—O122.66 (3)Al5—O19vii1.75 (2)
La1—O9i2.74 (2)Al5—O16xi1.80 (3)
La1—O14i2.51 (2)Al5—O17xi1.93 (3)
La1—O16ii2.87 (3)Al5—O15ix1.90 (2)
La1—O2iii2.82 (2)Al6—O141.83 (3)
La1—O3iii2.94 (2)Al6—O12vii1.894 (18)
La1—O3iv2.72 (2)Al6—O11xi1.95 (3)
Ti1—O21.91 (2)Al6—O15xi2.14 (3)
Ti1—O31.91 (2)Al6—O17ix1.930 (16)
Ti1—O191.93 (2)Al6—O10xv1.88 (3)
Ti1—O7iii1.849 (15)Al7—O62.03 (3)
Ti1—O16v2.174 (15)Al7—O12xi1.99 (3)
Ti1—O9vi1.84 (2)Al7—O17xi2.02 (3)
Ti2—O52.14 (2)Al7—O18xi1.87 (3)
Ti2—O8vii1.924 (15)Al7—O11ix1.93 (2)
Ti2—O10ii1.75 (2)Al7—O10xvi1.91 (2)
Ti2—O19viii1.97 (2)Al8—O41.955 (16)
Al1—O8ix1.716 (17)Al8—O9xi1.92 (2)
Al1—O5x1.78 (3)Al8—O14xi1.96 (2)
Al2—O4vii1.92 (2)Al8—O1xvii1.800 (17)
Al2—O7xi2.01 (3)Al8—O5xvii1.94 (3)
Al2—O18xi1.78 (3)Al8—O13xviii1.98 (3)
Al2—O14xii1.90 (2)Al9—O11.84 (3)
Al2—O5x1.971 (18)Al9—O8vii1.88 (2)
Al2—O4xiii1.98 (2)Al9—O4xix1.97 (2)
Al3—O21.72 (2)Al9—O7vi2.03 (3)
Al3—O111.80 (2)Al9—O9xx1.91 (2)
Al3—O121.793 (17)Al10—O15xi1.86 (3)
Al3—O6i1.781 (18)Al10—O16xi1.915 (15)
Al4—O61.923 (16)Al10—O3vi1.92 (3)
Al4—O6xiv1.923 (16)Al10—O15ix1.86 (3)
Al4—O11xi1.90 (3)Al10—O16ix1.915 (15)
Al4—O15xi1.86 (3)Al10—O3xxi1.92 (3)
Al4—O11ix1.90 (3)
O2—La1—O357.1 (7)O17xi—Al7—O18xi93.7 (13)
O2—La1—O7122.8 (7)O11ix—Al7—O17xi83.4 (9)
O2—La1—O1262.6 (6)O10xvi—Al7—O17xi95.0 (9)
O2—La1—O9i172.0 (7)O11ix—Al7—O18xi93.7 (10)
O2—La1—O14i122.5 (7)O10xvi—Al7—O18xi95.5 (9)
O2—La1—O16ii115.4 (6)O10xvi—Al7—O11ix170.8 (11)
O2—La1—O2iii62.2 (6)O4—Al8—O9xi85.2 (9)
O2—La1—O3iii87.0 (6)O4—Al8—O14xi84.0 (9)
O2—La1—O3iv113.5 (7)O1xvii—Al8—O4176.5 (10)
O3—La1—O7120.1 (7)O4—Al8—O5xvii82.5 (8)
O3—La1—O12119.7 (6)O4—Al8—O13xviii91.5 (8)
O3—La1—O9i116.6 (7)O9xi—Al8—O14xi91.0 (9)
O3—La1—O14i175.5 (6)O1xvii—Al8—O9xi97.7 (14)
O3—La1—O16ii58.3 (6)O5xvii—Al8—O9xi164.9 (11)
O2iii—La1—O386.1 (6)O9xi—Al8—O13xviii88.5 (12)
O3—La1—O3iii59.7 (7)O1xvii—Al8—O14xi97.9 (13)
O3—La1—O3iv83.3 (6)O5xvii—Al8—O14xi96.4 (12)
O7—La1—O1293.3 (8)O13xviii—Al8—O14xi175.4 (9)
O7—La1—O9i64.1 (7)O1xvii—Al8—O5xvii94.3 (12)
O7—La1—O14i64.2 (7)O1xvii—Al8—O13xviii86.7 (12)
O7—La1—O16ii87.3 (8)O5xvii—Al8—O13xviii83.1 (11)
O2iii—La1—O760.6 (6)O1—Al9—O8vii95.2 (12)
O3iii—La1—O760.5 (7)O1—Al9—O4xix175.4 (12)
O3iv—La1—O7123.2 (8)O1—Al9—O7vi93.5 (13)
O9i—La1—O12123.2 (6)O1—Al9—O9xx98.0 (9)
O12—La1—O14i60.0 (6)O4xix—Al9—O8vii88.0 (9)
O12—La1—O16ii177.8 (5)O7vi—Al9—O8vii168.7 (10)
O2iii—La1—O1267.7 (6)O8vii—Al9—O9xx94.6 (9)
O3iii—La1—O12120.5 (5)O4xix—Al9—O7vi82.9 (9)
O3iv—La1—O12120.4 (6)O4xix—Al9—O9xx85.0 (9)
O9i—La1—O14i63.4 (7)O7vi—Al9—O9xx91.2 (9)
O9i—La1—O16ii58.9 (6)O15xi—Al10—O16xi92.8 (11)
O2iii—La1—O9i124.2 (6)O3vi—Al10—O15xi93.0 (10)
O3iii—La1—O9i93.7 (6)O15xi—Al10—O15ix79.9 (11)
O3iv—La1—O9i59.3 (7)O15xi—Al10—O16ix80.3 (11)
O14i—La1—O16ii122.2 (6)O3xxi—Al10—O15xi168.7 (10)
O2iii—La1—O14i97.6 (6)O3vi—Al10—O16xi91.3 (10)
O3iii—La1—O14i124.6 (7)O15ix—Al10—O16xi80.3 (11)
O3iv—La1—O14i93.1 (7)O16xi—Al10—O16ix171.1 (17)
O2iii—La1—O16ii110.9 (5)O3xxi—Al10—O16xi94.7 (10)
O3iii—La1—O16ii58.1 (5)O3vi—Al10—O15ix168.7 (10)
O3iv—La1—O16ii60.8 (5)O3vi—Al10—O16ix94.7 (10)
O2iii—La1—O3iii52.8 (6)O3vi—Al10—O3xxi95.4 (12)
O2iii—La1—O3iv169.1 (7)O15ix—Al10—O16ix92.8 (11)
O3iii—La1—O3iv118.5 (6)O3xxi—Al10—O15ix93.0 (10)
O2—Ti1—O384.2 (10)O3xxi—Al10—O16ix91.3 (10)
O2—Ti1—O1987.2 (10)Al5—O1—Al9127.9 (9)
O2—Ti1—O7iii92.8 (10)Al5—O1—Al8ix131 (2)
O2—Ti1—O16v82.2 (9)Al8ix—O1—Al999.5 (14)
O2—Ti1—O9vi168.3 (9)La1—O2—Ti1103.0 (9)
O3—Ti1—O19160.8 (9)La1—O2—Al396.7 (9)
O3—Ti1—O7iii95.7 (10)La1—O2—La1iii96.4 (7)
O3—Ti1—O16v87.6 (9)Ti1—O2—Al3128.0 (12)
O3—Ti1—O9vi92.2 (11)La1iii—O2—Ti187.7 (8)
O7iii—Ti1—O19101.8 (11)La1iii—O2—Al3137.5 (11)
O16v—Ti1—O1974.3 (10)La1—O3—Ti197.2 (9)
O9vi—Ti1—O1992.8 (10)La1—O3—La1iii90.2 (7)
O7iii—Ti1—O16v173.7 (14)La1—O3—La1iv96.7 (6)
O7iii—Ti1—O9vi98.6 (10)La1—O3—Al10vi90.8 (9)
O9vi—Ti1—O16v86.6 (9)La1iii—O3—Ti184.5 (7)
O5—Ti2—O8vii92.8 (7)La1iv—O3—Ti193.6 (8)
O5—Ti2—O10ii168.5 (10)Ti1—O3—Al10vi167.3 (12)
O5—Ti2—O19viii92.0 (10)La1iii—O3—La1iv173.0 (9)
O8vii—Ti2—O10ii90.6 (9)La1iii—O3—Al10vi85.7 (7)
O8vii—Ti2—O19viii95.8 (9)La1iv—O3—Al10vi95.2 (9)
O10ii—Ti2—O19viii98.6 (10)Al8—O4—Al9xxii93.3 (9)
O5x—Al1—O8ix120.3 (11)Al2i—O4—Al894.3 (8)
O4vii—Al2—O7xi84.9 (10)Al2xiii—O4—Al897.7 (8)
O4vii—Al2—O18xi173.6 (11)Al2i—O4—Al9xxii98.5 (7)
O4vii—Al2—O14xii86.5 (9)Al2xiii—O4—Al9xxii162.0 (11)
O4vii—Al2—O5x90.8 (10)Al2i—O4—Al2xiii94.8 (10)
O4vii—Al2—O4xiii85.2 (9)Ti2—O5—Al8ix98.8 (15)
O7xi—Al2—O18xi90.7 (13)Ti2—O5—Al1xxiii117.4 (8)
O7xi—Al2—O14xii87.1 (9)Ti2—O5—Al2xxiii93.6 (9)
O5x—Al2—O7xi88.1 (9)Al1xxiii—O5—Al8ix115.5 (9)
O4xiii—Al2—O7xi165.2 (9)Al2xxiii—O5—Al8ix98.6 (10)
O14xii—Al2—O18xi98.0 (9)Al1xxiii—O5—Al2xxiii127.4 (17)
O5x—Al2—O18xi84.3 (10)Al4—O6—Al594.3 (10)
O4xiii—Al2—O18xi98.2 (13)Al4—O6—Al793.6 (11)
O5x—Al2—O14xii174.7 (13)Al3vii—O6—Al4125.1 (9)
O4xiii—Al2—O14xii103.3 (9)Al5—O6—Al794.6 (8)
O4xiii—Al2—O5x81.0 (9)Al3vii—O6—Al5121.7 (15)
O2—Al3—O11117.8 (11)Al3vii—O6—Al7119.9 (15)
O2—Al3—O12101.7 (13)La1—O7—Ti1iii97.4 (6)
O2—Al3—O6i108.4 (13)La1—O7—Al2xi100.1 (9)
O11—Al3—O12108.1 (13)La1—O7—Al9vi102.1 (9)
O6i—Al3—O11114.0 (13)Ti1iii—O7—Al2xi131.2 (16)
O6i—Al3—O12105.5 (8)Ti1iii—O7—Al9vi126.3 (16)
O6—Al4—O6xiv178.5 (17)Al2xi—O7—Al9vi93.8 (7)
O6—Al4—O11xi95.1 (10)Ti2i—O8—Al9i101.1 (9)
O6—Al4—O15xi94.7 (11)Ti2i—O8—Al1xvii127.5 (9)
O6—Al4—O11ix85.9 (10)Al1xvii—O8—Al9i125.7 (11)
O6—Al4—O15ix84.2 (11)La1vii—O9—Al8xi97.7 (9)
O6xiv—Al4—O11xi85.9 (10)La1vii—O9—Ti1vi94.6 (9)
O6xiv—Al4—O15xi84.2 (11)La1vii—O9—Al9xx99.4 (8)
O6xiv—Al4—O11ix95.1 (10)Ti1vi—O9—Al8xi127.6 (11)
O6xiv—Al4—O15ix94.7 (11)Al8xi—O9—Al9xx96.4 (11)
O11xi—Al4—O15xi92.9 (10)Ti1vi—O9—Al9xx131.4 (13)
O11xi—Al4—O11ix94.3 (13)Ti2xxiv—O10—Al6xviii134.3 (12)
O11xi—Al4—O15ix172.7 (12)Ti2xxiv—O10—Al7xvi127.0 (12)
O11ix—Al4—O15xi172.7 (12)Al6xviii—O10—Al7xvi92.4 (10)
O15xi—Al4—O15ix80.0 (12)Al3—O11—Al4xi124.6 (14)
O11ix—Al4—O15ix92.9 (10)Al3—O11—Al6xi118.1 (12)
O1—Al5—O6175.6 (14)Al3—O11—Al7xvii119.9 (12)
O1—Al5—O19vii97.5 (10)Al4xi—O11—Al6xi93.7 (11)
O1—Al5—O16xi95.9 (15)Al4xi—O11—Al7xvii97.6 (10)
O1—Al5—O17xi91.2 (14)Al6xi—O11—Al7xvii96.6 (11)
O1—Al5—O15ix99.7 (9)La1—O12—Al392.6 (12)
O6—Al5—O19vii83.4 (9)La1—O12—Al6i90.1 (12)
O6—Al5—O16xi88.4 (12)La1—O12—Al7xi128.3 (10)
O6—Al5—O17xi84.4 (11)Al3—O12—Al6i128.5 (10)
O6—Al5—O15ix80.1 (9)Al3—O12—Al7xi126.3 (15)
O16xi—Al5—O19vii88.9 (10)Al6i—O12—Al7xi89.4 (10)
O17xi—Al5—O19vii96.0 (10)Al1xxv—O13—Al8xv123.2 (10)
O15ix—Al5—O19vii161.5 (12)La1vii—O14—Al696.4 (10)
O16xi—Al5—O17xi170.8 (11)Al6—O14—Al8xi126.1 (11)
O15ix—Al5—O16xi82.3 (9)Al2xii—O14—Al6127.0 (13)
O15ix—Al5—O17xi90.8 (9)La1vii—O14—Al8xi104.6 (10)
O12vii—Al6—O1488.1 (11)La1vii—O14—Al2xii105.0 (9)
O11xi—Al6—O14175.3 (13)Al2xii—O14—Al8xi94.7 (10)
O14—Al6—O15xi92.1 (12)Al4xi—O15—Al6xi89.2 (10)
O14—Al6—O17ix94.0 (11)Al4xi—O15—Al10xi100.1 (11)
O10xv—Al6—O1493.8 (10)Al4xi—O15—Al5xvii101.1 (10)
O11xi—Al6—O12vii92.6 (11)Al6xi—O15—Al10xi167.4 (12)
O12vii—Al6—O15xi93.0 (10)Al5xvii—O15—Al6xi89.2 (10)
O12vii—Al6—O17ix176.3 (9)Al5xvii—O15—Al10xi97.3 (10)
O10xv—Al6—O12vii90.7 (11)La1xxiv—O16—Ti1v84.3 (9)
O11xi—Al6—O15xi83.3 (9)La1xxiv—O16—Al5xi133.2 (11)
O11xi—Al6—O17ix85.0 (11)La1xxiv—O16—Al10xi87.7 (11)
O10xv—Al6—O11xi90.8 (12)Ti1v—O16—Al5xi92.7 (9)
O15xi—Al6—O17ix83.8 (10)Ti1v—O16—Al10xi168.4 (15)
O10xv—Al6—O15xi173.2 (11)Al5xi—O16—Al10xi98.9 (10)
O10xv—Al6—O17ix92.3 (11)Al5xi—O17—Al7xi98.2 (7)
O6—Al7—O12xi88.8 (11)Al5xi—O17—Al6xvii94.9 (11)
O6—Al7—O17xi82.2 (10)Al1xxv—O17—Al5xi121.4 (15)
O6—Al7—O18xi174.6 (12)Al6xvii—O17—Al7xi94.3 (11)
O6—Al7—O11ix82.5 (9)Al1xxv—O17—Al7xi119.0 (15)
O6—Al7—O10xvi88.3 (9)Al1xxv—O17—Al6xvii122.7 (8)
O12xi—Al7—O17xi170.7 (11)Al2xi—O18—Al7xi123.8 (10)
O12xi—Al7—O18xi95.1 (14)Ti1—O19—Al5i103.0 (11)
O11ix—Al7—O12xi93.1 (9)Ti1—O19—Ti2viii126.2 (10)
O10xvi—Al7—O12xi87.1 (9)Ti2viii—O19—Al5i129.2 (12)
Symmetry codes: (i) x, y, z1; (ii) x, y+1, z; (iii) x+1, y, z+1/2; (iv) x+1, y+2, z; (v) x+1, y+1, z; (vi) x+1, y+2, z+1; (vii) x, y, z+1; (viii) x+3/2, y+3/2, z+1; (ix) x, y+1, z+1/2; (x) x+3/2, y1/2, z+3/2; (xi) x+1, y+1, z+1; (xii) x+1, y+1, z+2; (xiii) x+3/2, y+1/2, z+1; (xiv) x+1, y, z+3/2; (xv) x1/2, y+1/2, z; (xvi) x+3/2, y+1/2, z+2; (xvii) x, y+1, z1/2; (xviii) x+1/2, y1/2, z; (xix) x, y+1, z+1; (xx) x+1, y+2, z+2; (xxi) x, y+2, z+1/2; (xxii) x, y1, z1; (xxiii) x+3/2, y+1/2, z+3/2; (xxiv) x, y1, z; (xxv) x1/2, y+1/2, z1/2.

Experimental details

Crystal data
Chemical formulaAl9LaO19Ti2
Mr781.47
Crystal system, space groupMonoclinic, C2/c
Temperature (K)293
a, b, c (Å)22.59355 (18), 10.99919 (9), 9.72968 (7)
β (°) 98.5634 (5)
V3)2390.97 (3)
Z8
Radiation typeCu Kα1, λ = 1.54059 Å
Specimen shape, size (mm)Irregular, ? × ? × ?
Data collection
DiffractometerPANalytical X'Pert PRO MPD
diffractometer
Specimen mountingFlat plate
Data collection modeReflection
Scan methodStep
2θ values (°)2θmin = 5 2θmax = 120 2θstep = 0.033
Refinement
R factors and goodness of fitRp = 0.049, Rwp = 0.067, Rexp = 0.034, χ2 = 4.004
No. of data points3485
No. of parameters109
No. of restraints?

Computer programs: Topas Academic v4.1 (Coelho, 2007).

Selected geometric parameters (Å, º) top
La1—O22.59 (2)Al4—O15ix1.86 (3)
La1—O32.76 (2)Al5—O11.79 (3)
La1—O72.562 (14)Al5—O62.03 (3)
La1—O122.66 (3)Al5—O19vii1.75 (2)
La1—O9i2.74 (2)Al5—O16xi1.80 (3)
La1—O14i2.51 (2)Al5—O17xi1.93 (3)
La1—O16ii2.87 (3)Al5—O15ix1.90 (2)
La1—O2iii2.82 (2)Al6—O141.83 (3)
La1—O3iii2.94 (2)Al6—O12vii1.894 (18)
La1—O3iv2.72 (2)Al6—O11xi1.95 (3)
Ti1—O21.91 (2)Al6—O15xi2.14 (3)
Ti1—O31.91 (2)Al6—O17ix1.930 (16)
Ti1—O191.93 (2)Al6—O10xv1.88 (3)
Ti1—O7iii1.849 (15)Al7—O62.03 (3)
Ti1—O16v2.174 (15)Al7—O12xi1.99 (3)
Ti1—O9vi1.84 (2)Al7—O17xi2.02 (3)
Ti2—O52.14 (2)Al7—O18xi1.87 (3)
Ti2—O8vii1.924 (15)Al7—O11ix1.93 (2)
Ti2—O10ii1.75 (2)Al7—O10xvi1.91 (2)
Ti2—O19viii1.97 (2)Al8—O41.955 (16)
Al1—O8ix1.716 (17)Al8—O9xi1.92 (2)
Al1—O5x1.78 (3)Al8—O14xi1.96 (2)
Al2—O4vii1.92 (2)Al8—O1xvii1.800 (17)
Al2—O7xi2.01 (3)Al8—O5xvii1.94 (3)
Al2—O18xi1.78 (3)Al8—O13xviii1.98 (3)
Al2—O14xii1.90 (2)Al9—O11.84 (3)
Al2—O5x1.971 (18)Al9—O8vii1.88 (2)
Al2—O4xiii1.98 (2)Al9—O4xix1.97 (2)
Al3—O21.72 (2)Al9—O7vi2.03 (3)
Al3—O111.80 (2)Al9—O9xx1.91 (2)
Al3—O121.793 (17)Al10—O15xi1.86 (3)
Al3—O6i1.781 (18)Al10—O16xi1.915 (15)
Al4—O61.923 (16)Al10—O3vi1.92 (3)
Al4—O6xiv1.923 (16)Al10—O15ix1.86 (3)
Al4—O11xi1.90 (3)Al10—O16ix1.915 (15)
Al4—O15xi1.86 (3)Al10—O3xxi1.92 (3)
Al4—O11ix1.90 (3)
O2—La1—O357.1 (7)O17xi—Al7—O18xi93.7 (13)
O2—La1—O7122.8 (7)O11ix—Al7—O17xi83.4 (9)
O2—La1—O1262.6 (6)O10xvi—Al7—O17xi95.0 (9)
O2—La1—O9i172.0 (7)O11ix—Al7—O18xi93.7 (10)
O2—La1—O14i122.5 (7)O10xvi—Al7—O18xi95.5 (9)
O2—La1—O16ii115.4 (6)O10xvi—Al7—O11ix170.8 (11)
O2—La1—O2iii62.2 (6)O4—Al8—O9xi85.2 (9)
O2—La1—O3iii87.0 (6)O4—Al8—O14xi84.0 (9)
O2—La1—O3iv113.5 (7)O1xvii—Al8—O4176.5 (10)
O3—La1—O7120.1 (7)O4—Al8—O5xvii82.5 (8)
O3—La1—O12119.7 (6)O4—Al8—O13xviii91.5 (8)
O3—La1—O9i116.6 (7)O9xi—Al8—O14xi91.0 (9)
O3—La1—O14i175.5 (6)O1xvii—Al8—O9xi97.7 (14)
O3—La1—O16ii58.3 (6)O5xvii—Al8—O9xi164.9 (11)
O2iii—La1—O386.1 (6)O9xi—Al8—O13xviii88.5 (12)
O3—La1—O3iii59.7 (7)O1xvii—Al8—O14xi97.9 (13)
O3—La1—O3iv83.3 (6)O5xvii—Al8—O14xi96.4 (12)
O7—La1—O1293.3 (8)O13xviii—Al8—O14xi175.4 (9)
O7—La1—O9i64.1 (7)O1xvii—Al8—O5xvii94.3 (12)
O7—La1—O14i64.2 (7)O1xvii—Al8—O13xviii86.7 (12)
O7—La1—O16ii87.3 (8)O5xvii—Al8—O13xviii83.1 (11)
O2iii—La1—O760.6 (6)O1—Al9—O8vii95.2 (12)
O3iii—La1—O760.5 (7)O1—Al9—O4xix175.4 (12)
O3iv—La1—O7123.2 (8)O1—Al9—O7vi93.5 (13)
O9i—La1—O12123.2 (6)O1—Al9—O9xx98.0 (9)
O12—La1—O14i60.0 (6)O4xix—Al9—O8vii88.0 (9)
O12—La1—O16ii177.8 (5)O7vi—Al9—O8vii168.7 (10)
O2iii—La1—O1267.7 (6)O8vii—Al9—O9xx94.6 (9)
O3iii—La1—O12120.5 (5)O4xix—Al9—O7vi82.9 (9)
O3iv—La1—O12120.4 (6)O4xix—Al9—O9xx85.0 (9)
O9i—La1—O14i63.4 (7)O7vi—Al9—O9xx91.2 (9)
O9i—La1—O16ii58.9 (6)O15xi—Al10—O16xi92.8 (11)
O2iii—La1—O9i124.2 (6)O3vi—Al10—O15xi93.0 (10)
O3iii—La1—O9i93.7 (6)O15xi—Al10—O15ix79.9 (11)
O3iv—La1—O9i59.3 (7)O15xi—Al10—O16ix80.3 (11)
O14i—La1—O16ii122.2 (6)O3xxi—Al10—O15xi168.7 (10)
O2iii—La1—O14i97.6 (6)O3vi—Al10—O16xi91.3 (10)
O3iii—La1—O14i124.6 (7)O15ix—Al10—O16xi80.3 (11)
O3iv—La1—O14i93.1 (7)O16xi—Al10—O16ix171.1 (17)
O2iii—La1—O16ii110.9 (5)O3xxi—Al10—O16xi94.7 (10)
O3iii—La1—O16ii58.1 (5)O3vi—Al10—O15ix168.7 (10)
O3iv—La1—O16ii60.8 (5)O3vi—Al10—O16ix94.7 (10)
O2iii—La1—O3iii52.8 (6)O3vi—Al10—O3xxi95.4 (12)
O2iii—La1—O3iv169.1 (7)O15ix—Al10—O16ix92.8 (11)
O3iii—La1—O3iv118.5 (6)O3xxi—Al10—O15ix93.0 (10)
O2—Ti1—O384.2 (10)O3xxi—Al10—O16ix91.3 (10)
O2—Ti1—O1987.2 (10)Al5—O1—Al9127.9 (9)
O2—Ti1—O7iii92.8 (10)Al5—O1—Al8ix131 (2)
O2—Ti1—O16v82.2 (9)Al8ix—O1—Al999.5 (14)
O2—Ti1—O9vi168.3 (9)La1—O2—Ti1103.0 (9)
O3—Ti1—O19160.8 (9)La1—O2—Al396.7 (9)
O3—Ti1—O7iii95.7 (10)La1—O2—La1iii96.4 (7)
O3—Ti1—O16v87.6 (9)Ti1—O2—Al3128.0 (12)
O3—Ti1—O9vi92.2 (11)La1iii—O2—Ti187.7 (8)
O7iii—Ti1—O19101.8 (11)La1iii—O2—Al3137.5 (11)
O16v—Ti1—O1974.3 (10)La1—O3—Ti197.2 (9)
O9vi—Ti1—O1992.8 (10)La1—O3—La1iii90.2 (7)
O7iii—Ti1—O16v173.7 (14)La1—O3—La1iv96.7 (6)
O7iii—Ti1—O9vi98.6 (10)La1—O3—Al10vi90.8 (9)
O9vi—Ti1—O16v86.6 (9)La1iii—O3—Ti184.5 (7)
O5—Ti2—O8vii92.8 (7)La1iv—O3—Ti193.6 (8)
O5—Ti2—O10ii168.5 (10)Ti1—O3—Al10vi167.3 (12)
O5—Ti2—O19viii92.0 (10)La1iii—O3—La1iv173.0 (9)
O8vii—Ti2—O10ii90.6 (9)La1iii—O3—Al10vi85.7 (7)
O8vii—Ti2—O19viii95.8 (9)La1iv—O3—Al10vi95.2 (9)
O10ii—Ti2—O19viii98.6 (10)Al8—O4—Al9xxii93.3 (9)
O5x—Al1—O8ix120.3 (11)Al2i—O4—Al894.3 (8)
O4vii—Al2—O7xi84.9 (10)Al2xiii—O4—Al897.7 (8)
O4vii—Al2—O18xi173.6 (11)Al2i—O4—Al9xxii98.5 (7)
O4vii—Al2—O14xii86.5 (9)Al2xiii—O4—Al9xxii162.0 (11)
O4vii—Al2—O5x90.8 (10)Al2i—O4—Al2xiii94.8 (10)
O4vii—Al2—O4xiii85.2 (9)Ti2—O5—Al8ix98.8 (15)
O7xi—Al2—O18xi90.7 (13)Ti2—O5—Al1xxiii117.4 (8)
O7xi—Al2—O14xii87.1 (9)Ti2—O5—Al2xxiii93.6 (9)
O5x—Al2—O7xi88.1 (9)Al1xxiii—O5—Al8ix115.5 (9)
O4xiii—Al2—O7xi165.2 (9)Al2xxiii—O5—Al8ix98.6 (10)
O14xii—Al2—O18xi98.0 (9)Al1xxiii—O5—Al2xxiii127.4 (17)
O5x—Al2—O18xi84.3 (10)Al4—O6—Al594.3 (10)
O4xiii—Al2—O18xi98.2 (13)Al4—O6—Al793.6 (11)
O5x—Al2—O14xii174.7 (13)Al3vii—O6—Al4125.1 (9)
O4xiii—Al2—O14xii103.3 (9)Al5—O6—Al794.6 (8)
O4xiii—Al2—O5x81.0 (9)Al3vii—O6—Al5121.7 (15)
O2—Al3—O11117.8 (11)Al3vii—O6—Al7119.9 (15)
O2—Al3—O12101.7 (13)La1—O7—Ti1iii97.4 (6)
O2—Al3—O6i108.4 (13)La1—O7—Al2xi100.1 (9)
O11—Al3—O12108.1 (13)La1—O7—Al9vi102.1 (9)
O6i—Al3—O11114.0 (13)Ti1iii—O7—Al2xi131.2 (16)
O6i—Al3—O12105.5 (8)Ti1iii—O7—Al9vi126.3 (16)
O6—Al4—O6xiv178.5 (17)Al2xi—O7—Al9vi93.8 (7)
O6—Al4—O11xi95.1 (10)Ti2i—O8—Al9i101.1 (9)
O6—Al4—O15xi94.7 (11)Ti2i—O8—Al1xvii127.5 (9)
O6—Al4—O11ix85.9 (10)Al1xvii—O8—Al9i125.7 (11)
O6—Al4—O15ix84.2 (11)La1vii—O9—Al8xi97.7 (9)
O6xiv—Al4—O11xi85.9 (10)La1vii—O9—Ti1vi94.6 (9)
O6xiv—Al4—O15xi84.2 (11)La1vii—O9—Al9xx99.4 (8)
O6xiv—Al4—O11ix95.1 (10)Ti1vi—O9—Al8xi127.6 (11)
O6xiv—Al4—O15ix94.7 (11)Al8xi—O9—Al9xx96.4 (11)
O11xi—Al4—O15xi92.9 (10)Ti1vi—O9—Al9xx131.4 (13)
O11xi—Al4—O11ix94.3 (13)Ti2xxiv—O10—Al6xviii134.3 (12)
O11xi—Al4—O15ix172.7 (12)Ti2xxiv—O10—Al7xvi127.0 (12)
O11ix—Al4—O15xi172.7 (12)Al6xviii—O10—Al7xvi92.4 (10)
O15xi—Al4—O15ix80.0 (12)Al3—O11—Al4xi124.6 (14)
O11ix—Al4—O15ix92.9 (10)Al3—O11—Al6xi118.1 (12)
O1—Al5—O6175.6 (14)Al3—O11—Al7xvii119.9 (12)
O1—Al5—O19vii97.5 (10)Al4xi—O11—Al6xi93.7 (11)
O1—Al5—O16xi95.9 (15)Al4xi—O11—Al7xvii97.6 (10)
O1—Al5—O17xi91.2 (14)Al6xi—O11—Al7xvii96.6 (11)
O1—Al5—O15ix99.7 (9)La1—O12—Al392.6 (12)
O6—Al5—O19vii83.4 (9)La1—O12—Al6i90.1 (12)
O6—Al5—O16xi88.4 (12)La1—O12—Al7xi128.3 (10)
O6—Al5—O17xi84.4 (11)Al3—O12—Al6i128.5 (10)
O6—Al5—O15ix80.1 (9)Al3—O12—Al7xi126.3 (15)
O16xi—Al5—O19vii88.9 (10)Al6i—O12—Al7xi89.4 (10)
O17xi—Al5—O19vii96.0 (10)Al1xxv—O13—Al8xv123.2 (10)
O15ix—Al5—O19vii161.5 (12)La1vii—O14—Al696.4 (10)
O16xi—Al5—O17xi170.8 (11)Al6—O14—Al8xi126.1 (11)
O15ix—Al5—O16xi82.3 (9)Al2xii—O14—Al6127.0 (13)
O15ix—Al5—O17xi90.8 (9)La1vii—O14—Al8xi104.6 (10)
O12vii—Al6—O1488.1 (11)La1vii—O14—Al2xii105.0 (9)
O11xi—Al6—O14175.3 (13)Al2xii—O14—Al8xi94.7 (10)
O14—Al6—O15xi92.1 (12)Al4xi—O15—Al6xi89.2 (10)
O14—Al6—O17ix94.0 (11)Al4xi—O15—Al10xi100.1 (11)
O10xv—Al6—O1493.8 (10)Al4xi—O15—Al5xvii101.1 (10)
O11xi—Al6—O12vii92.6 (11)Al6xi—O15—Al10xi167.4 (12)
O12vii—Al6—O15xi93.0 (10)Al5xvii—O15—Al6xi89.2 (10)
O12vii—Al6—O17ix176.3 (9)Al5xvii—O15—Al10xi97.3 (10)
O10xv—Al6—O12vii90.7 (11)La1xxiv—O16—Ti1v84.3 (9)
O11xi—Al6—O15xi83.3 (9)La1xxiv—O16—Al5xi133.2 (11)
O11xi—Al6—O17ix85.0 (11)La1xxiv—O16—Al10xi87.7 (11)
O10xv—Al6—O11xi90.8 (12)Ti1v—O16—Al5xi92.7 (9)
O15xi—Al6—O17ix83.8 (10)Ti1v—O16—Al10xi168.4 (15)
O10xv—Al6—O15xi173.2 (11)Al5xi—O16—Al10xi98.9 (10)
O10xv—Al6—O17ix92.3 (11)Al5xi—O17—Al7xi98.2 (7)
O6—Al7—O12xi88.8 (11)Al5xi—O17—Al6xvii94.9 (11)
O6—Al7—O17xi82.2 (10)Al1xxv—O17—Al5xi121.4 (15)
O6—Al7—O18xi174.6 (12)Al6xvii—O17—Al7xi94.3 (11)
O6—Al7—O11ix82.5 (9)Al1xxv—O17—Al7xi119.0 (15)
O6—Al7—O10xvi88.3 (9)Al1xxv—O17—Al6xvii122.7 (8)
O12xi—Al7—O17xi170.7 (11)Al2xi—O18—Al7xi123.8 (10)
O12xi—Al7—O18xi95.1 (14)Ti1—O19—Al5i103.0 (11)
O11ix—Al7—O12xi93.1 (9)Ti1—O19—Ti2viii126.2 (10)
O10xvi—Al7—O12xi87.1 (9)Ti2viii—O19—Al5i129.2 (12)
Symmetry codes: (i) x, y, z1; (ii) x, y+1, z; (iii) x+1, y, z+1/2; (iv) x+1, y+2, z; (v) x+1, y+1, z; (vi) x+1, y+2, z+1; (vii) x, y, z+1; (viii) x+3/2, y+3/2, z+1; (ix) x, y+1, z+1/2; (x) x+3/2, y1/2, z+3/2; (xi) x+1, y+1, z+1; (xii) x+1, y+1, z+2; (xiii) x+3/2, y+1/2, z+1; (xiv) x+1, y, z+3/2; (xv) x1/2, y+1/2, z; (xvi) x+3/2, y+1/2, z+2; (xvii) x, y+1, z1/2; (xviii) x+1/2, y1/2, z; (xix) x, y+1, z+1; (xx) x+1, y+2, z+2; (xxi) x, y+2, z+1/2; (xxii) x, y1, z1; (xxiii) x+3/2, y+1/2, z+3/2; (xxiv) x, y1, z; (xxv) x1/2, y+1/2, z1/2.
 

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