Structure of LaTi2Al9O19 and reanalysis of the crystal structure of La3Ti5Al15O37

Kasunič, M.; Meden, A.; Škapin, S.D.; Suvorov, D.; Golobič, A.

doi:10.1107/S0108768111039759

Structure of LaTi₂Al₉O₁₉ and reanalysis of the crystal structure of La₃Ti₅Al₁₅O₃₇

M. Kasunic, A. Meden, S. D. Skapin, D. Suvorov and A. Golobic

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.

Keywords: X-ray powder diffraction; ternary system; perovskite; bond-valence sum calculations.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111039759/hw5019sup1.cif Contains datablocks global, I
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768111039759/hw5019Isup2.rtv Contains datablock I
	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

(I) top

Crystal data top

Al₉LaO₁₉Ti₂	Z = 8
M_r = 781.47	D_x = 4.342 Mg m⁻³
Monoclinic, C2/c	Cu Kα₁ radiation, λ = 1.54059 Å
a = 22.59355 (18) Å	T = 293 K
b = 10.99919 (9) Å	Particle morphology: irregular
c = 9.72968 (7) Å	pale yellow
β = 98.5634 (5)°	irregular, ? × ? × ? mm
V = 2390.97 (3) Å³	Specimen preparation: Prepared at 1773 K

Data collection top

PANalytical X'Pert PRO MPD diffractometer	Data collection mode: reflection
Ge, Johansson type, primary monochromator	Scan method: step
Specimen mounting: flat plate	2θ_min = 5°, 2θ_max = 120°, 2θ_step = 0.033°

Refinement top

R_p = 0.049	Profile function: TCHZ-pseudo Voigt
R_wp = 0.067	109 parameters
R_exp = 0.034	Weighting scheme based on measured s.u.'s
χ² = 4.004	(Δ/σ)_max = 0.001
3485 data points	Background function: Chebychev polynomial, order 3
Excluded region(s): none	Preferred orientation correction: none

Crystal data top

Al₉LaO₁₉Ti₂	β = 98.5634 (5)°
M_r = 781.47	V = 2390.97 (3) Å³
Monoclinic, C2/c	Z = 8
a = 22.59355 (18) Å	Cu Kα₁ radiation, λ = 1.54059 Å
b = 10.99919 (9) Å	T = 293 K
c = 9.72968 (7) Å	irregular, ? × ? × ? mm

Data collection top

PANalytical X'Pert PRO MPD diffractometer	Scan method: step
Specimen mounting: flat plate	2θ_min = 5°, 2θ_max = 120°, 2θ_step = 0.033°
Data collection mode: reflection

Refinement top

R_p = 0.049	χ² = 4.004
R_wp = 0.067	3485 data points
R_exp = 0.034	109 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
La1	0.44578 (8)	0.8695 (3)	0.06524 (17)
Ti1	0.6045 (2)	0.8814 (9)	0.1285 (5)
Ti2	0.8105 (2)	0.8820 (8)	0.8692 (5)
Al1	0.7717 (3)	0.1275 (12)	0.6791 (8)
Al2	0.6944 (5)	0.2612 (9)	0.9082 (10)
Al3	0.5299 (3)	0.6259 (10)	0.0912 (9)
Al4	0.5	0.6247 (16)	0.75
Al5	0.6056 (5)	0.7615 (9)	0.8653 (10)
Al6	0.3985 (4)	0.6282 (16)	0.8862 (9)
Al7	0.6047 (5)	0.4902 (10)	0.8682 (11)
Al8	0.6936 (3)	0.1291 (14)	0.1587 (8)
Al9	0.6963 (4)	0.9933 (9)	0.9094 (10)
Al10	0.5	0.8835 (14)	0.75
O1	0.6549 (7)	0.871 (4)	0.8076 (15)
O2	0.5457 (10)	0.766 (2)	0.167 (2)
O3	0.5473 (11)	0.999 (2)	0.169 (2)
O4	0.7401 (6)	0.132 (2)	0.0046 (15)
O5	0.7548 (7)	0.758 (3)	0.7398 (15)
O6	0.5530 (7)	0.627 (3)	0.9240 (16)
O7	0.3544 (6)	0.873 (3)	0.1926 (15)
O8	0.7557 (6)	0.891 (2)	0.0024 (16)
O9	0.3497 (10)	1.002 (2)	0.941 (2)
O10	0.8513 (10)	0.005 (2)	0.949 (2)
O11	0.5531 (11)	0.493 (2)	0.193 (2)
O12	0.4497 (7)	0.628 (3)	0.0591 (16)
O13	0.2481 (7)	0.507 (3)	0.2595 (17)
O14	0.3564 (10)	0.751 (2)	0.953 (2)
O15	0.5463 (10)	0.246 (2)	0.205 (2)
O16	0.4455 (7)	0.130 (3)	0.0800 (15)
O17	0.3509 (6)	0.370 (3)	0.2042 (14)
O18	0.3474 (7)	0.628 (4)	0.1988 (16)
O19	0.6409 (10)	0.751 (2)	0.038 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
?	?	?	?	?	?	?

Geometric parameters (Å, º) top

La1—O2	2.59 (2)	Al4—O15^ix	1.86 (3)
La1—O3	2.76 (2)	Al5—O1	1.79 (3)
La1—O7	2.562 (14)	Al5—O6	2.03 (3)
La1—O12	2.66 (3)	Al5—O19^vii	1.75 (2)
La1—O9ⁱ	2.74 (2)	Al5—O16^xi	1.80 (3)
La1—O14ⁱ	2.51 (2)	Al5—O17^xi	1.93 (3)
La1—O16ⁱⁱ	2.87 (3)	Al5—O15^ix	1.90 (2)
La1—O2ⁱⁱⁱ	2.82 (2)	Al6—O14	1.83 (3)
La1—O3ⁱⁱⁱ	2.94 (2)	Al6—O12^vii	1.894 (18)
La1—O3^iv	2.72 (2)	Al6—O11^xi	1.95 (3)
Ti1—O2	1.91 (2)	Al6—O15^xi	2.14 (3)
Ti1—O3	1.91 (2)	Al6—O17^ix	1.930 (16)
Ti1—O19	1.93 (2)	Al6—O10^xv	1.88 (3)
Ti1—O7ⁱⁱⁱ	1.849 (15)	Al7—O6	2.03 (3)
Ti1—O16^v	2.174 (15)	Al7—O12^xi	1.99 (3)
Ti1—O9^vi	1.84 (2)	Al7—O17^xi	2.02 (3)
Ti2—O5	2.14 (2)	Al7—O18^xi	1.87 (3)
Ti2—O8^vii	1.924 (15)	Al7—O11^ix	1.93 (2)
Ti2—O10ⁱⁱ	1.75 (2)	Al7—O10^xvi	1.91 (2)
Ti2—O19^viii	1.97 (2)	Al8—O4	1.955 (16)
Al1—O8^ix	1.716 (17)	Al8—O9^xi	1.92 (2)
Al1—O5^x	1.78 (3)	Al8—O14^xi	1.96 (2)
Al2—O4^vii	1.92 (2)	Al8—O1^xvii	1.800 (17)
Al2—O7^xi	2.01 (3)	Al8—O5^xvii	1.94 (3)
Al2—O18^xi	1.78 (3)	Al8—O13^xviii	1.98 (3)
Al2—O14^xii	1.90 (2)	Al9—O1	1.84 (3)
Al2—O5^x	1.971 (18)	Al9—O8^vii	1.88 (2)
Al2—O4^xiii	1.98 (2)	Al9—O4^xix	1.97 (2)
Al3—O2	1.72 (2)	Al9—O7^vi	2.03 (3)
Al3—O11	1.80 (2)	Al9—O9^xx	1.91 (2)
Al3—O12	1.793 (17)	Al10—O15^xi	1.86 (3)
Al3—O6ⁱ	1.781 (18)	Al10—O16^xi	1.915 (15)
Al4—O6	1.923 (16)	Al10—O3^vi	1.92 (3)
Al4—O6^xiv	1.923 (16)	Al10—O15^ix	1.86 (3)
Al4—O11^xi	1.90 (3)	Al10—O16^ix	1.915 (15)
Al4—O15^xi	1.86 (3)	Al10—O3^xxi	1.92 (3)
Al4—O11^ix	1.90 (3)

O2—La1—O3	57.1 (7)	O17^xi—Al7—O18^xi	93.7 (13)
O2—La1—O7	122.8 (7)	O11^ix—Al7—O17^xi	83.4 (9)
O2—La1—O12	62.6 (6)	O10^xvi—Al7—O17^xi	95.0 (9)
O2—La1—O9ⁱ	172.0 (7)	O11^ix—Al7—O18^xi	93.7 (10)
O2—La1—O14ⁱ	122.5 (7)	O10^xvi—Al7—O18^xi	95.5 (9)
O2—La1—O16ⁱⁱ	115.4 (6)	O10^xvi—Al7—O11^ix	170.8 (11)
O2—La1—O2ⁱⁱⁱ	62.2 (6)	O4—Al8—O9^xi	85.2 (9)
O2—La1—O3ⁱⁱⁱ	87.0 (6)	O4—Al8—O14^xi	84.0 (9)
O2—La1—O3^iv	113.5 (7)	O1^xvii—Al8—O4	176.5 (10)
O3—La1—O7	120.1 (7)	O4—Al8—O5^xvii	82.5 (8)
O3—La1—O12	119.7 (6)	O4—Al8—O13^xviii	91.5 (8)
O3—La1—O9ⁱ	116.6 (7)	O9^xi—Al8—O14^xi	91.0 (9)
O3—La1—O14ⁱ	175.5 (6)	O1^xvii—Al8—O9^xi	97.7 (14)
O3—La1—O16ⁱⁱ	58.3 (6)	O5^xvii—Al8—O9^xi	164.9 (11)
O2ⁱⁱⁱ—La1—O3	86.1 (6)	O9^xi—Al8—O13^xviii	88.5 (12)
O3—La1—O3ⁱⁱⁱ	59.7 (7)	O1^xvii—Al8—O14^xi	97.9 (13)
O3—La1—O3^iv	83.3 (6)	O5^xvii—Al8—O14^xi	96.4 (12)
O7—La1—O12	93.3 (8)	O13^xviii—Al8—O14^xi	175.4 (9)
O7—La1—O9ⁱ	64.1 (7)	O1^xvii—Al8—O5^xvii	94.3 (12)
O7—La1—O14ⁱ	64.2 (7)	O1^xvii—Al8—O13^xviii	86.7 (12)
O7—La1—O16ⁱⁱ	87.3 (8)	O5^xvii—Al8—O13^xviii	83.1 (11)
O2ⁱⁱⁱ—La1—O7	60.6 (6)	O1—Al9—O8^vii	95.2 (12)
O3ⁱⁱⁱ—La1—O7	60.5 (7)	O1—Al9—O4^xix	175.4 (12)
O3^iv—La1—O7	123.2 (8)	O1—Al9—O7^vi	93.5 (13)
O9ⁱ—La1—O12	123.2 (6)	O1—Al9—O9^xx	98.0 (9)
O12—La1—O14ⁱ	60.0 (6)	O4^xix—Al9—O8^vii	88.0 (9)
O12—La1—O16ⁱⁱ	177.8 (5)	O7^vi—Al9—O8^vii	168.7 (10)
O2ⁱⁱⁱ—La1—O12	67.7 (6)	O8^vii—Al9—O9^xx	94.6 (9)
O3ⁱⁱⁱ—La1—O12	120.5 (5)	O4^xix—Al9—O7^vi	82.9 (9)
O3^iv—La1—O12	120.4 (6)	O4^xix—Al9—O9^xx	85.0 (9)
O9ⁱ—La1—O14ⁱ	63.4 (7)	O7^vi—Al9—O9^xx	91.2 (9)
O9ⁱ—La1—O16ⁱⁱ	58.9 (6)	O15^xi—Al10—O16^xi	92.8 (11)
O2ⁱⁱⁱ—La1—O9ⁱ	124.2 (6)	O3^vi—Al10—O15^xi	93.0 (10)
O3ⁱⁱⁱ—La1—O9ⁱ	93.7 (6)	O15^xi—Al10—O15^ix	79.9 (11)
O3^iv—La1—O9ⁱ	59.3 (7)	O15^xi—Al10—O16^ix	80.3 (11)
O14ⁱ—La1—O16ⁱⁱ	122.2 (6)	O3^xxi—Al10—O15^xi	168.7 (10)
O2ⁱⁱⁱ—La1—O14ⁱ	97.6 (6)	O3^vi—Al10—O16^xi	91.3 (10)
O3ⁱⁱⁱ—La1—O14ⁱ	124.6 (7)	O15^ix—Al10—O16^xi	80.3 (11)
O3^iv—La1—O14ⁱ	93.1 (7)	O16^xi—Al10—O16^ix	171.1 (17)
O2ⁱⁱⁱ—La1—O16ⁱⁱ	110.9 (5)	O3^xxi—Al10—O16^xi	94.7 (10)
O3ⁱⁱⁱ—La1—O16ⁱⁱ	58.1 (5)	O3^vi—Al10—O15^ix	168.7 (10)
O3^iv—La1—O16ⁱⁱ	60.8 (5)	O3^vi—Al10—O16^ix	94.7 (10)
O2ⁱⁱⁱ—La1—O3ⁱⁱⁱ	52.8 (6)	O3^vi—Al10—O3^xxi	95.4 (12)
O2ⁱⁱⁱ—La1—O3^iv	169.1 (7)	O15^ix—Al10—O16^ix	92.8 (11)
O3ⁱⁱⁱ—La1—O3^iv	118.5 (6)	O3^xxi—Al10—O15^ix	93.0 (10)
O2—Ti1—O3	84.2 (10)	O3^xxi—Al10—O16^ix	91.3 (10)
O2—Ti1—O19	87.2 (10)	Al5—O1—Al9	127.9 (9)
O2—Ti1—O7ⁱⁱⁱ	92.8 (10)	Al5—O1—Al8^ix	131 (2)
O2—Ti1—O16^v	82.2 (9)	Al8^ix—O1—Al9	99.5 (14)
O2—Ti1—O9^vi	168.3 (9)	La1—O2—Ti1	103.0 (9)
O3—Ti1—O19	160.8 (9)	La1—O2—Al3	96.7 (9)
O3—Ti1—O7ⁱⁱⁱ	95.7 (10)	La1—O2—La1ⁱⁱⁱ	96.4 (7)
O3—Ti1—O16^v	87.6 (9)	Ti1—O2—Al3	128.0 (12)
O3—Ti1—O9^vi	92.2 (11)	La1ⁱⁱⁱ—O2—Ti1	87.7 (8)
O7ⁱⁱⁱ—Ti1—O19	101.8 (11)	La1ⁱⁱⁱ—O2—Al3	137.5 (11)
O16^v—Ti1—O19	74.3 (10)	La1—O3—Ti1	97.2 (9)
O9^vi—Ti1—O19	92.8 (10)	La1—O3—La1ⁱⁱⁱ	90.2 (7)
O7ⁱⁱⁱ—Ti1—O16^v	173.7 (14)	La1—O3—La1^iv	96.7 (6)
O7ⁱⁱⁱ—Ti1—O9^vi	98.6 (10)	La1—O3—Al10^vi	90.8 (9)
O9^vi—Ti1—O16^v	86.6 (9)	La1ⁱⁱⁱ—O3—Ti1	84.5 (7)
O5—Ti2—O8^vii	92.8 (7)	La1^iv—O3—Ti1	93.6 (8)
O5—Ti2—O10ⁱⁱ	168.5 (10)	Ti1—O3—Al10^vi	167.3 (12)
O5—Ti2—O19^viii	92.0 (10)	La1ⁱⁱⁱ—O3—La1^iv	173.0 (9)
O8^vii—Ti2—O10ⁱⁱ	90.6 (9)	La1ⁱⁱⁱ—O3—Al10^vi	85.7 (7)
O8^vii—Ti2—O19^viii	95.8 (9)	La1^iv—O3—Al10^vi	95.2 (9)
O10ⁱⁱ—Ti2—O19^viii	98.6 (10)	Al8—O4—Al9^xxii	93.3 (9)
O5^x—Al1—O8^ix	120.3 (11)	Al2ⁱ—O4—Al8	94.3 (8)
O4^vii—Al2—O7^xi	84.9 (10)	Al2^xiii—O4—Al8	97.7 (8)
O4^vii—Al2—O18^xi	173.6 (11)	Al2ⁱ—O4—Al9^xxii	98.5 (7)
O4^vii—Al2—O14^xii	86.5 (9)	Al2^xiii—O4—Al9^xxii	162.0 (11)
O4^vii—Al2—O5^x	90.8 (10)	Al2ⁱ—O4—Al2^xiii	94.8 (10)
O4^vii—Al2—O4^xiii	85.2 (9)	Ti2—O5—Al8^ix	98.8 (15)
O7^xi—Al2—O18^xi	90.7 (13)	Ti2—O5—Al1^xxiii	117.4 (8)
O7^xi—Al2—O14^xii	87.1 (9)	Ti2—O5—Al2^xxiii	93.6 (9)
O5^x—Al2—O7^xi	88.1 (9)	Al1^xxiii—O5—Al8^ix	115.5 (9)
O4^xiii—Al2—O7^xi	165.2 (9)	Al2^xxiii—O5—Al8^ix	98.6 (10)
O14^xii—Al2—O18^xi	98.0 (9)	Al1^xxiii—O5—Al2^xxiii	127.4 (17)
O5^x—Al2—O18^xi	84.3 (10)	Al4—O6—Al5	94.3 (10)
O4^xiii—Al2—O18^xi	98.2 (13)	Al4—O6—Al7	93.6 (11)
O5^x—Al2—O14^xii	174.7 (13)	Al3^vii—O6—Al4	125.1 (9)
O4^xiii—Al2—O14^xii	103.3 (9)	Al5—O6—Al7	94.6 (8)
O4^xiii—Al2—O5^x	81.0 (9)	Al3^vii—O6—Al5	121.7 (15)
O2—Al3—O11	117.8 (11)	Al3^vii—O6—Al7	119.9 (15)
O2—Al3—O12	101.7 (13)	La1—O7—Ti1ⁱⁱⁱ	97.4 (6)
O2—Al3—O6ⁱ	108.4 (13)	La1—O7—Al2^xi	100.1 (9)
O11—Al3—O12	108.1 (13)	La1—O7—Al9^vi	102.1 (9)
O6ⁱ—Al3—O11	114.0 (13)	Ti1ⁱⁱⁱ—O7—Al2^xi	131.2 (16)
O6ⁱ—Al3—O12	105.5 (8)	Ti1ⁱⁱⁱ—O7—Al9^vi	126.3 (16)
O6—Al4—O6^xiv	178.5 (17)	Al2^xi—O7—Al9^vi	93.8 (7)
O6—Al4—O11^xi	95.1 (10)	Ti2ⁱ—O8—Al9ⁱ	101.1 (9)
O6—Al4—O15^xi	94.7 (11)	Ti2ⁱ—O8—Al1^xvii	127.5 (9)
O6—Al4—O11^ix	85.9 (10)	Al1^xvii—O8—Al9ⁱ	125.7 (11)
O6—Al4—O15^ix	84.2 (11)	La1^vii—O9—Al8^xi	97.7 (9)
O6^xiv—Al4—O11^xi	85.9 (10)	La1^vii—O9—Ti1^vi	94.6 (9)
O6^xiv—Al4—O15^xi	84.2 (11)	La1^vii—O9—Al9^xx	99.4 (8)
O6^xiv—Al4—O11^ix	95.1 (10)	Ti1^vi—O9—Al8^xi	127.6 (11)
O6^xiv—Al4—O15^ix	94.7 (11)	Al8^xi—O9—Al9^xx	96.4 (11)
O11^xi—Al4—O15^xi	92.9 (10)	Ti1^vi—O9—Al9^xx	131.4 (13)
O11^xi—Al4—O11^ix	94.3 (13)	Ti2^xxiv—O10—Al6^xviii	134.3 (12)
O11^xi—Al4—O15^ix	172.7 (12)	Ti2^xxiv—O10—Al7^xvi	127.0 (12)
O11^ix—Al4—O15^xi	172.7 (12)	Al6^xviii—O10—Al7^xvi	92.4 (10)
O15^xi—Al4—O15^ix	80.0 (12)	Al3—O11—Al4^xi	124.6 (14)
O11^ix—Al4—O15^ix	92.9 (10)	Al3—O11—Al6^xi	118.1 (12)
O1—Al5—O6	175.6 (14)	Al3—O11—Al7^xvii	119.9 (12)
O1—Al5—O19^vii	97.5 (10)	Al4^xi—O11—Al6^xi	93.7 (11)
O1—Al5—O16^xi	95.9 (15)	Al4^xi—O11—Al7^xvii	97.6 (10)
O1—Al5—O17^xi	91.2 (14)	Al6^xi—O11—Al7^xvii	96.6 (11)
O1—Al5—O15^ix	99.7 (9)	La1—O12—Al3	92.6 (12)
O6—Al5—O19^vii	83.4 (9)	La1—O12—Al6ⁱ	90.1 (12)
O6—Al5—O16^xi	88.4 (12)	La1—O12—Al7^xi	128.3 (10)
O6—Al5—O17^xi	84.4 (11)	Al3—O12—Al6ⁱ	128.5 (10)
O6—Al5—O15^ix	80.1 (9)	Al3—O12—Al7^xi	126.3 (15)
O16^xi—Al5—O19^vii	88.9 (10)	Al6ⁱ—O12—Al7^xi	89.4 (10)
O17^xi—Al5—O19^vii	96.0 (10)	Al1^xxv—O13—Al8^xv	123.2 (10)
O15^ix—Al5—O19^vii	161.5 (12)	La1^vii—O14—Al6	96.4 (10)
O16^xi—Al5—O17^xi	170.8 (11)	Al6—O14—Al8^xi	126.1 (11)
O15^ix—Al5—O16^xi	82.3 (9)	Al2^xii—O14—Al6	127.0 (13)
O15^ix—Al5—O17^xi	90.8 (9)	La1^vii—O14—Al8^xi	104.6 (10)
O12^vii—Al6—O14	88.1 (11)	La1^vii—O14—Al2^xii	105.0 (9)
O11^xi—Al6—O14	175.3 (13)	Al2^xii—O14—Al8^xi	94.7 (10)
O14—Al6—O15^xi	92.1 (12)	Al4^xi—O15—Al6^xi	89.2 (10)
O14—Al6—O17^ix	94.0 (11)	Al4^xi—O15—Al10^xi	100.1 (11)
O10^xv—Al6—O14	93.8 (10)	Al4^xi—O15—Al5^xvii	101.1 (10)
O11^xi—Al6—O12^vii	92.6 (11)	Al6^xi—O15—Al10^xi	167.4 (12)
O12^vii—Al6—O15^xi	93.0 (10)	Al5^xvii—O15—Al6^xi	89.2 (10)
O12^vii—Al6—O17^ix	176.3 (9)	Al5^xvii—O15—Al10^xi	97.3 (10)
O10^xv—Al6—O12^vii	90.7 (11)	La1^xxiv—O16—Ti1^v	84.3 (9)
O11^xi—Al6—O15^xi	83.3 (9)	La1^xxiv—O16—Al5^xi	133.2 (11)
O11^xi—Al6—O17^ix	85.0 (11)	La1^xxiv—O16—Al10^xi	87.7 (11)
O10^xv—Al6—O11^xi	90.8 (12)	Ti1^v—O16—Al5^xi	92.7 (9)
O15^xi—Al6—O17^ix	83.8 (10)	Ti1^v—O16—Al10^xi	168.4 (15)
O10^xv—Al6—O15^xi	173.2 (11)	Al5^xi—O16—Al10^xi	98.9 (10)
O10^xv—Al6—O17^ix	92.3 (11)	Al5^xi—O17—Al7^xi	98.2 (7)
O6—Al7—O12^xi	88.8 (11)	Al5^xi—O17—Al6^xvii	94.9 (11)
O6—Al7—O17^xi	82.2 (10)	Al1^xxv—O17—Al5^xi	121.4 (15)
O6—Al7—O18^xi	174.6 (12)	Al6^xvii—O17—Al7^xi	94.3 (11)
O6—Al7—O11^ix	82.5 (9)	Al1^xxv—O17—Al7^xi	119.0 (15)
O6—Al7—O10^xvi	88.3 (9)	Al1^xxv—O17—Al6^xvii	122.7 (8)
O12^xi—Al7—O17^xi	170.7 (11)	Al2^xi—O18—Al7^xi	123.8 (10)
O12^xi—Al7—O18^xi	95.1 (14)	Ti1—O19—Al5ⁱ	103.0 (11)
O11^ix—Al7—O12^xi	93.1 (9)	Ti1—O19—Ti2^viii	126.2 (10)
O10^xvi—Al7—O12^xi	87.1 (9)	Ti2^viii—O19—Al5ⁱ	129.2 (12)

Symmetry codes: (i) x, y, z−1; (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, y−1/2, −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) x−1/2, y+1/2, z; (xvi) −x+3/2, −y+1/2, −z+2; (xvii) x, −y+1, z−1/2; (xviii) x+1/2, y−1/2, z; (xix) x, y+1, z+1; (xx) −x+1, −y+2, −z+2; (xxi) x, −y+2, z+1/2; (xxii) x, y−1, z−1; (xxiii) −x+3/2, y+1/2, −z+3/2; (xxiv) x, y−1, z; (xxv) x−1/2, −y+1/2, z−1/2.

Experimental details

Crystal data
Chemical formula	Al₉LaO₁₉Ti₂
M_r	781.47
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	293
a, b, c (Å)	22.59355 (18), 10.99919 (9), 9.72968 (7)
β (°)	98.5634 (5)
V (Å³)	2390.97 (3)
Z	8
Radiation type	Cu Kα₁, λ = 1.54059 Å
Specimen shape, size (mm)	Irregular, ? × ? × ?

Data collection
Diffractometer	PANalytical X'Pert PRO MPD diffractometer
Specimen mounting	Flat plate
Data collection mode	Reflection
Scan method	Step
2θ values (°)	2θ_min = 5 2θ_max = 120 2θ_step = 0.033

Refinement
R factors and goodness of fit	R_p = 0.049, R_wp = 0.067, R_exp = 0.034, χ² = 4.004
No. of data points	3485
No. of parameters	109
No. of restraints	?

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

Selected geometric parameters (Å, º) top

La1—O2	2.59 (2)	Al4—O15^ix	1.86 (3)
La1—O3	2.76 (2)	Al5—O1	1.79 (3)
La1—O7	2.562 (14)	Al5—O6	2.03 (3)
La1—O12	2.66 (3)	Al5—O19^vii	1.75 (2)
La1—O9ⁱ	2.74 (2)	Al5—O16^xi	1.80 (3)
La1—O14ⁱ	2.51 (2)	Al5—O17^xi	1.93 (3)
La1—O16ⁱⁱ	2.87 (3)	Al5—O15^ix	1.90 (2)
La1—O2ⁱⁱⁱ	2.82 (2)	Al6—O14	1.83 (3)
La1—O3ⁱⁱⁱ	2.94 (2)	Al6—O12^vii	1.894 (18)
La1—O3^iv	2.72 (2)	Al6—O11^xi	1.95 (3)
Ti1—O2	1.91 (2)	Al6—O15^xi	2.14 (3)
Ti1—O3	1.91 (2)	Al6—O17^ix	1.930 (16)
Ti1—O19	1.93 (2)	Al6—O10^xv	1.88 (3)
Ti1—O7ⁱⁱⁱ	1.849 (15)	Al7—O6	2.03 (3)
Ti1—O16^v	2.174 (15)	Al7—O12^xi	1.99 (3)
Ti1—O9^vi	1.84 (2)	Al7—O17^xi	2.02 (3)
Ti2—O5	2.14 (2)	Al7—O18^xi	1.87 (3)
Ti2—O8^vii	1.924 (15)	Al7—O11^ix	1.93 (2)
Ti2—O10ⁱⁱ	1.75 (2)	Al7—O10^xvi	1.91 (2)
Ti2—O19^viii	1.97 (2)	Al8—O4	1.955 (16)
Al1—O8^ix	1.716 (17)	Al8—O9^xi	1.92 (2)
Al1—O5^x	1.78 (3)	Al8—O14^xi	1.96 (2)
Al2—O4^vii	1.92 (2)	Al8—O1^xvii	1.800 (17)
Al2—O7^xi	2.01 (3)	Al8—O5^xvii	1.94 (3)
Al2—O18^xi	1.78 (3)	Al8—O13^xviii	1.98 (3)
Al2—O14^xii	1.90 (2)	Al9—O1	1.84 (3)
Al2—O5^x	1.971 (18)	Al9—O8^vii	1.88 (2)
Al2—O4^xiii	1.98 (2)	Al9—O4^xix	1.97 (2)
Al3—O2	1.72 (2)	Al9—O7^vi	2.03 (3)
Al3—O11	1.80 (2)	Al9—O9^xx	1.91 (2)
Al3—O12	1.793 (17)	Al10—O15^xi	1.86 (3)
Al3—O6ⁱ	1.781 (18)	Al10—O16^xi	1.915 (15)
Al4—O6	1.923 (16)	Al10—O3^vi	1.92 (3)
Al4—O6^xiv	1.923 (16)	Al10—O15^ix	1.86 (3)
Al4—O11^xi	1.90 (3)	Al10—O16^ix	1.915 (15)
Al4—O15^xi	1.86 (3)	Al10—O3^xxi	1.92 (3)
Al4—O11^ix	1.90 (3)

O2—La1—O3	57.1 (7)	O17^xi—Al7—O18^xi	93.7 (13)
O2—La1—O7	122.8 (7)	O11^ix—Al7—O17^xi	83.4 (9)
O2—La1—O12	62.6 (6)	O10^xvi—Al7—O17^xi	95.0 (9)
O2—La1—O9ⁱ	172.0 (7)	O11^ix—Al7—O18^xi	93.7 (10)
O2—La1—O14ⁱ	122.5 (7)	O10^xvi—Al7—O18^xi	95.5 (9)
O2—La1—O16ⁱⁱ	115.4 (6)	O10^xvi—Al7—O11^ix	170.8 (11)
O2—La1—O2ⁱⁱⁱ	62.2 (6)	O4—Al8—O9^xi	85.2 (9)
O2—La1—O3ⁱⁱⁱ	87.0 (6)	O4—Al8—O14^xi	84.0 (9)
O2—La1—O3^iv	113.5 (7)	O1^xvii—Al8—O4	176.5 (10)
O3—La1—O7	120.1 (7)	O4—Al8—O5^xvii	82.5 (8)
O3—La1—O12	119.7 (6)	O4—Al8—O13^xviii	91.5 (8)
O3—La1—O9ⁱ	116.6 (7)	O9^xi—Al8—O14^xi	91.0 (9)
O3—La1—O14ⁱ	175.5 (6)	O1^xvii—Al8—O9^xi	97.7 (14)
O3—La1—O16ⁱⁱ	58.3 (6)	O5^xvii—Al8—O9^xi	164.9 (11)
O2ⁱⁱⁱ—La1—O3	86.1 (6)	O9^xi—Al8—O13^xviii	88.5 (12)
O3—La1—O3ⁱⁱⁱ	59.7 (7)	O1^xvii—Al8—O14^xi	97.9 (13)
O3—La1—O3^iv	83.3 (6)	O5^xvii—Al8—O14^xi	96.4 (12)
O7—La1—O12	93.3 (8)	O13^xviii—Al8—O14^xi	175.4 (9)
O7—La1—O9ⁱ	64.1 (7)	O1^xvii—Al8—O5^xvii	94.3 (12)
O7—La1—O14ⁱ	64.2 (7)	O1^xvii—Al8—O13^xviii	86.7 (12)
O7—La1—O16ⁱⁱ	87.3 (8)	O5^xvii—Al8—O13^xviii	83.1 (11)
O2ⁱⁱⁱ—La1—O7	60.6 (6)	O1—Al9—O8^vii	95.2 (12)
O3ⁱⁱⁱ—La1—O7	60.5 (7)	O1—Al9—O4^xix	175.4 (12)
O3^iv—La1—O7	123.2 (8)	O1—Al9—O7^vi	93.5 (13)
O9ⁱ—La1—O12	123.2 (6)	O1—Al9—O9^xx	98.0 (9)
O12—La1—O14ⁱ	60.0 (6)	O4^xix—Al9—O8^vii	88.0 (9)
O12—La1—O16ⁱⁱ	177.8 (5)	O7^vi—Al9—O8^vii	168.7 (10)
O2ⁱⁱⁱ—La1—O12	67.7 (6)	O8^vii—Al9—O9^xx	94.6 (9)
O3ⁱⁱⁱ—La1—O12	120.5 (5)	O4^xix—Al9—O7^vi	82.9 (9)
O3^iv—La1—O12	120.4 (6)	O4^xix—Al9—O9^xx	85.0 (9)
O9ⁱ—La1—O14ⁱ	63.4 (7)	O7^vi—Al9—O9^xx	91.2 (9)
O9ⁱ—La1—O16ⁱⁱ	58.9 (6)	O15^xi—Al10—O16^xi	92.8 (11)
O2ⁱⁱⁱ—La1—O9ⁱ	124.2 (6)	O3^vi—Al10—O15^xi	93.0 (10)
O3ⁱⁱⁱ—La1—O9ⁱ	93.7 (6)	O15^xi—Al10—O15^ix	79.9 (11)
O3^iv—La1—O9ⁱ	59.3 (7)	O15^xi—Al10—O16^ix	80.3 (11)
O14ⁱ—La1—O16ⁱⁱ	122.2 (6)	O3^xxi—Al10—O15^xi	168.7 (10)
O2ⁱⁱⁱ—La1—O14ⁱ	97.6 (6)	O3^vi—Al10—O16^xi	91.3 (10)
O3ⁱⁱⁱ—La1—O14ⁱ	124.6 (7)	O15^ix—Al10—O16^xi	80.3 (11)
O3^iv—La1—O14ⁱ	93.1 (7)	O16^xi—Al10—O16^ix	171.1 (17)
O2ⁱⁱⁱ—La1—O16ⁱⁱ	110.9 (5)	O3^xxi—Al10—O16^xi	94.7 (10)
O3ⁱⁱⁱ—La1—O16ⁱⁱ	58.1 (5)	O3^vi—Al10—O15^ix	168.7 (10)
O3^iv—La1—O16ⁱⁱ	60.8 (5)	O3^vi—Al10—O16^ix	94.7 (10)
O2ⁱⁱⁱ—La1—O3ⁱⁱⁱ	52.8 (6)	O3^vi—Al10—O3^xxi	95.4 (12)
O2ⁱⁱⁱ—La1—O3^iv	169.1 (7)	O15^ix—Al10—O16^ix	92.8 (11)
O3ⁱⁱⁱ—La1—O3^iv	118.5 (6)	O3^xxi—Al10—O15^ix	93.0 (10)
O2—Ti1—O3	84.2 (10)	O3^xxi—Al10—O16^ix	91.3 (10)
O2—Ti1—O19	87.2 (10)	Al5—O1—Al9	127.9 (9)
O2—Ti1—O7ⁱⁱⁱ	92.8 (10)	Al5—O1—Al8^ix	131 (2)
O2—Ti1—O16^v	82.2 (9)	Al8^ix—O1—Al9	99.5 (14)
O2—Ti1—O9^vi	168.3 (9)	La1—O2—Ti1	103.0 (9)
O3—Ti1—O19	160.8 (9)	La1—O2—Al3	96.7 (9)
O3—Ti1—O7ⁱⁱⁱ	95.7 (10)	La1—O2—La1ⁱⁱⁱ	96.4 (7)
O3—Ti1—O16^v	87.6 (9)	Ti1—O2—Al3	128.0 (12)
O3—Ti1—O9^vi	92.2 (11)	La1ⁱⁱⁱ—O2—Ti1	87.7 (8)
O7ⁱⁱⁱ—Ti1—O19	101.8 (11)	La1ⁱⁱⁱ—O2—Al3	137.5 (11)
O16^v—Ti1—O19	74.3 (10)	La1—O3—Ti1	97.2 (9)
O9^vi—Ti1—O19	92.8 (10)	La1—O3—La1ⁱⁱⁱ	90.2 (7)
O7ⁱⁱⁱ—Ti1—O16^v	173.7 (14)	La1—O3—La1^iv	96.7 (6)
O7ⁱⁱⁱ—Ti1—O9^vi	98.6 (10)	La1—O3—Al10^vi	90.8 (9)
O9^vi—Ti1—O16^v	86.6 (9)	La1ⁱⁱⁱ—O3—Ti1	84.5 (7)
O5—Ti2—O8^vii	92.8 (7)	La1^iv—O3—Ti1	93.6 (8)
O5—Ti2—O10ⁱⁱ	168.5 (10)	Ti1—O3—Al10^vi	167.3 (12)
O5—Ti2—O19^viii	92.0 (10)	La1ⁱⁱⁱ—O3—La1^iv	173.0 (9)
O8^vii—Ti2—O10ⁱⁱ	90.6 (9)	La1ⁱⁱⁱ—O3—Al10^vi	85.7 (7)
O8^vii—Ti2—O19^viii	95.8 (9)	La1^iv—O3—Al10^vi	95.2 (9)
O10ⁱⁱ—Ti2—O19^viii	98.6 (10)	Al8—O4—Al9^xxii	93.3 (9)
O5^x—Al1—O8^ix	120.3 (11)	Al2ⁱ—O4—Al8	94.3 (8)
O4^vii—Al2—O7^xi	84.9 (10)	Al2^xiii—O4—Al8	97.7 (8)
O4^vii—Al2—O18^xi	173.6 (11)	Al2ⁱ—O4—Al9^xxii	98.5 (7)
O4^vii—Al2—O14^xii	86.5 (9)	Al2^xiii—O4—Al9^xxii	162.0 (11)
O4^vii—Al2—O5^x	90.8 (10)	Al2ⁱ—O4—Al2^xiii	94.8 (10)
O4^vii—Al2—O4^xiii	85.2 (9)	Ti2—O5—Al8^ix	98.8 (15)
O7^xi—Al2—O18^xi	90.7 (13)	Ti2—O5—Al1^xxiii	117.4 (8)
O7^xi—Al2—O14^xii	87.1 (9)	Ti2—O5—Al2^xxiii	93.6 (9)
O5^x—Al2—O7^xi	88.1 (9)	Al1^xxiii—O5—Al8^ix	115.5 (9)
O4^xiii—Al2—O7^xi	165.2 (9)	Al2^xxiii—O5—Al8^ix	98.6 (10)
O14^xii—Al2—O18^xi	98.0 (9)	Al1^xxiii—O5—Al2^xxiii	127.4 (17)
O5^x—Al2—O18^xi	84.3 (10)	Al4—O6—Al5	94.3 (10)
O4^xiii—Al2—O18^xi	98.2 (13)	Al4—O6—Al7	93.6 (11)
O5^x—Al2—O14^xii	174.7 (13)	Al3^vii—O6—Al4	125.1 (9)
O4^xiii—Al2—O14^xii	103.3 (9)	Al5—O6—Al7	94.6 (8)
O4^xiii—Al2—O5^x	81.0 (9)	Al3^vii—O6—Al5	121.7 (15)
O2—Al3—O11	117.8 (11)	Al3^vii—O6—Al7	119.9 (15)
O2—Al3—O12	101.7 (13)	La1—O7—Ti1ⁱⁱⁱ	97.4 (6)
O2—Al3—O6ⁱ	108.4 (13)	La1—O7—Al2^xi	100.1 (9)
O11—Al3—O12	108.1 (13)	La1—O7—Al9^vi	102.1 (9)
O6ⁱ—Al3—O11	114.0 (13)	Ti1ⁱⁱⁱ—O7—Al2^xi	131.2 (16)
O6ⁱ—Al3—O12	105.5 (8)	Ti1ⁱⁱⁱ—O7—Al9^vi	126.3 (16)
O6—Al4—O6^xiv	178.5 (17)	Al2^xi—O7—Al9^vi	93.8 (7)
O6—Al4—O11^xi	95.1 (10)	Ti2ⁱ—O8—Al9ⁱ	101.1 (9)
O6—Al4—O15^xi	94.7 (11)	Ti2ⁱ—O8—Al1^xvii	127.5 (9)
O6—Al4—O11^ix	85.9 (10)	Al1^xvii—O8—Al9ⁱ	125.7 (11)
O6—Al4—O15^ix	84.2 (11)	La1^vii—O9—Al8^xi	97.7 (9)
O6^xiv—Al4—O11^xi	85.9 (10)	La1^vii—O9—Ti1^vi	94.6 (9)
O6^xiv—Al4—O15^xi	84.2 (11)	La1^vii—O9—Al9^xx	99.4 (8)
O6^xiv—Al4—O11^ix	95.1 (10)	Ti1^vi—O9—Al8^xi	127.6 (11)
O6^xiv—Al4—O15^ix	94.7 (11)	Al8^xi—O9—Al9^xx	96.4 (11)
O11^xi—Al4—O15^xi	92.9 (10)	Ti1^vi—O9—Al9^xx	131.4 (13)
O11^xi—Al4—O11^ix	94.3 (13)	Ti2^xxiv—O10—Al6^xviii	134.3 (12)
O11^xi—Al4—O15^ix	172.7 (12)	Ti2^xxiv—O10—Al7^xvi	127.0 (12)
O11^ix—Al4—O15^xi	172.7 (12)	Al6^xviii—O10—Al7^xvi	92.4 (10)
O15^xi—Al4—O15^ix	80.0 (12)	Al3—O11—Al4^xi	124.6 (14)
O11^ix—Al4—O15^ix	92.9 (10)	Al3—O11—Al6^xi	118.1 (12)
O1—Al5—O6	175.6 (14)	Al3—O11—Al7^xvii	119.9 (12)
O1—Al5—O19^vii	97.5 (10)	Al4^xi—O11—Al6^xi	93.7 (11)
O1—Al5—O16^xi	95.9 (15)	Al4^xi—O11—Al7^xvii	97.6 (10)
O1—Al5—O17^xi	91.2 (14)	Al6^xi—O11—Al7^xvii	96.6 (11)
O1—Al5—O15^ix	99.7 (9)	La1—O12—Al3	92.6 (12)
O6—Al5—O19^vii	83.4 (9)	La1—O12—Al6ⁱ	90.1 (12)
O6—Al5—O16^xi	88.4 (12)	La1—O12—Al7^xi	128.3 (10)
O6—Al5—O17^xi	84.4 (11)	Al3—O12—Al6ⁱ	128.5 (10)
O6—Al5—O15^ix	80.1 (9)	Al3—O12—Al7^xi	126.3 (15)
O16^xi—Al5—O19^vii	88.9 (10)	Al6ⁱ—O12—Al7^xi	89.4 (10)
O17^xi—Al5—O19^vii	96.0 (10)	Al1^xxv—O13—Al8^xv	123.2 (10)
O15^ix—Al5—O19^vii	161.5 (12)	La1^vii—O14—Al6	96.4 (10)
O16^xi—Al5—O17^xi	170.8 (11)	Al6—O14—Al8^xi	126.1 (11)
O15^ix—Al5—O16^xi	82.3 (9)	Al2^xii—O14—Al6	127.0 (13)
O15^ix—Al5—O17^xi	90.8 (9)	La1^vii—O14—Al8^xi	104.6 (10)
O12^vii—Al6—O14	88.1 (11)	La1^vii—O14—Al2^xii	105.0 (9)
O11^xi—Al6—O14	175.3 (13)	Al2^xii—O14—Al8^xi	94.7 (10)
O14—Al6—O15^xi	92.1 (12)	Al4^xi—O15—Al6^xi	89.2 (10)
O14—Al6—O17^ix	94.0 (11)	Al4^xi—O15—Al10^xi	100.1 (11)
O10^xv—Al6—O14	93.8 (10)	Al4^xi—O15—Al5^xvii	101.1 (10)
O11^xi—Al6—O12^vii	92.6 (11)	Al6^xi—O15—Al10^xi	167.4 (12)
O12^vii—Al6—O15^xi	93.0 (10)	Al5^xvii—O15—Al6^xi	89.2 (10)
O12^vii—Al6—O17^ix	176.3 (9)	Al5^xvii—O15—Al10^xi	97.3 (10)
O10^xv—Al6—O12^vii	90.7 (11)	La1^xxiv—O16—Ti1^v	84.3 (9)
O11^xi—Al6—O15^xi	83.3 (9)	La1^xxiv—O16—Al5^xi	133.2 (11)
O11^xi—Al6—O17^ix	85.0 (11)	La1^xxiv—O16—Al10^xi	87.7 (11)
O10^xv—Al6—O11^xi	90.8 (12)	Ti1^v—O16—Al5^xi	92.7 (9)
O15^xi—Al6—O17^ix	83.8 (10)	Ti1^v—O16—Al10^xi	168.4 (15)
O10^xv—Al6—O15^xi	173.2 (11)	Al5^xi—O16—Al10^xi	98.9 (10)
O10^xv—Al6—O17^ix	92.3 (11)	Al5^xi—O17—Al7^xi	98.2 (7)
O6—Al7—O12^xi	88.8 (11)	Al5^xi—O17—Al6^xvii	94.9 (11)
O6—Al7—O17^xi	82.2 (10)	Al1^xxv—O17—Al5^xi	121.4 (15)
O6—Al7—O18^xi	174.6 (12)	Al6^xvii—O17—Al7^xi	94.3 (11)
O6—Al7—O11^ix	82.5 (9)	Al1^xxv—O17—Al7^xi	119.0 (15)
O6—Al7—O10^xvi	88.3 (9)	Al1^xxv—O17—Al6^xvii	122.7 (8)
O12^xi—Al7—O17^xi	170.7 (11)	Al2^xi—O18—Al7^xi	123.8 (10)
O12^xi—Al7—O18^xi	95.1 (14)	Ti1—O19—Al5ⁱ	103.0 (11)
O11^ix—Al7—O12^xi	93.1 (9)	Ti1—O19—Ti2^viii	126.2 (10)
O10^xvi—Al7—O12^xi	87.1 (9)	Ti2^viii—O19—Al5ⁱ	129.2 (12)

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page