The crystal structure and temperature dependence of the elpasolite Tl₂LiYCl₆

Tl₂LiYCl₆ (TLYC) is an analog to Cs₂LiYCl₆, which is currently an industry-standard inorganic scintillator for radiation detection with good gamma–neutron discrimination. The presence of thallium (Z = 81) instead of cesium (Z = 55) in the elpasolite structure increases the density of the compound and its stopping power for gamma rays. This work investigates the impact of the Tl atom on the elpasolite structure. Single-crystal X-ray diffraction at room temperature and powder neutron diffraction with temperature control were used to characterize the crystal structure of TLYC between 296 and 725 K. The presence of Tl leads to a distortion of the cubic elpasolite structure at room temperature: a tetragonal P4₂ crystal structure (space group 77, a = 10.223, c = 10.338 Å) is identified for TLYC at 296 K. A structural transition to the cubic elpasolite Fm3m phase (space group 225) is observed at 464 K. The thermal expansion of the material for each crystal direction is well described by a linear relationship, except for the region between 400 and 464 K where the lattice parameters converge.

Computing details

(I)

Crystal data

Cl6LiTl2Y	c = 10.3382 (4) Å
Mr = 717.31	V = 1080.45 (5) Å^3
Tetragonal, P42	Z = 4
a = 10.2231 (2) Å	T = 296 K

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Tl1	0.5	0.5	0.71918	0.02712*
Tl2	0.0	0.5	0.22554	0.02712*
Tl3	0.0	0.5	0.73987	0.02712*
Tl4	0.0	0.0	0.7055	0.02712*
Cl1	0.21263	0.00376	0.45297	0.01409*
Y1	0.24966	0.23851	0.45133	0.001*
Cl2	0.5225	0.23379	0.46828	0.01409*
Cl3	0.21989	0.26735	0.21243	0.01409*
Cl4	0.28476	0.20513	0.69951	0.01409*
Cl5	−0.00206	0.27812	0.49466	0.01409*
Cl6	0.26672	0.48655	0.47753	0.01409*
Li1	0.77667	0.78887	−0.01696	0.023*

Geometric parameters (Å, º)

Tl1—Cl2	3.767 (16)	Y1—Cl5	2.643 (13)
Tl1—Cl2^i	3.754 (14)	Y1—Cl6	2.556 (13)
Tl1—Cl2^ii	3.767 (16)	Cl2—Tl1	3.767 (16)
Tl1—Cl2^iii	3.754 (14)	Cl2—Tl1^xii	3.754 (14)
Tl1—Cl3^i	3.723 (11)	Cl2—Tl2^i	3.583 (14)
Tl1—Cl3^iii	3.723 (11)	Cl2—Tl3^xii	3.368 (11)
Tl1—Cl4	3.738 (10)	Cl2—Cl1	3.948 (11)
Tl1—Cl4^ii	3.738 (10)	Cl2—Cl1^xiii	3.641 (16)
Tl1—Cl6	3.457 (16)	Cl2—Y1	2.795 (12)
Tl1—Cl6^i	3.583 (14)	Cl2—Cl3^i	3.318 (12)
Tl1—Cl6^ii	3.457 (16)	Cl2—Cl4	3.422 (11)
Tl1—Cl6^iii	3.583 (14)	Cl2—Cl4^xii	3.968 (11)
Tl2—Cl1^iv	4.071 (13)	Cl2—Cl6	3.677 (15)
Tl2—Cl1^v	4.071 (13)	Cl2—Cl6^ii	3.581 (15)
Tl2—Y1	4.371 (13)	Cl2—Li1^iii	2.73 (4)
Tl2—Y1^vi	4.371 (13)	Cl3—Tl1^xii	3.723 (11)
Tl2—Cl2^iv	3.583 (14)	Cl3—Tl2	3.275 (6)
Tl2—Cl2^v	3.583 (14)	Cl3—Tl3^xii	3.969 (6)
Tl2—Cl3	3.275 (6)	Cl3—Tl4^iv	3.540 (11)
Tl2—Cl3^vi	3.275 (6)	Cl3—Cl1	3.668 (14)
Tl2—Cl4^iv	3.052 (7)	Cl3—Cl1^iv	3.569 (13)
Tl2—Cl4^v	3.052 (7)	Cl3—Y1	2.506 (12)
Tl2—Cl5	3.590 (14)	Cl3—Cl2^v	3.318 (12)
Tl2—Cl5^vi	3.590 (14)	Cl3—Cl5	3.698 (11)
Tl2—Cl6	3.774 (13)	Cl3—Cl5^xiv	3.575 (11)
Tl2—Cl6^vi	3.774 (13)	Cl3—Cl6	3.572 (13)
Tl3—Cl1^vii	3.672 (10)	Cl3—Cl6^xii	3.861 (11)
Tl3—Cl1^iii	3.672 (10)	Cl3—Li1^ii	2.44 (5)
Tl3—Y1^vii	4.156 (12)	Cl4—Tl1	3.738 (10)
Tl3—Y1^iii	4.156 (12)	Cl4—Tl2^i	3.052 (7)
Tl3—Cl2^vii	3.368 (11)	Cl4—Tl3	4.211 (7)
Tl3—Cl2^iii	3.368 (11)	Cl4—Tl4	3.588 (10)
Tl3—Cl3^vii	3.969 (6)	Cl4—Cl1	3.358 (13)
Tl3—Cl3^iii	3.969 (6)	Cl4—Cl1^vii	3.946 (11)
Tl3—Cl4	4.211 (7)	Cl4—Y1	2.613 (11)
Tl3—Cl4^vi	4.211 (7)	Cl4—Cl2	3.422 (11)
Tl3—Cl5	3.402 (15)	Cl4—Cl2^iii	3.968 (11)
Tl3—Cl5^vi	3.402 (15)	Cl4—Cl5	3.693 (13)
Tl3—Cl6	3.848 (14)	Cl4—Cl5^ix	3.691 (11)
Tl3—Cl6^vi	3.848 (14)	Cl4—Cl6	3.685 (12)
Tl4—Cl1	3.40 (2)	Cl4—Cl6^i	3.758 (12)
Tl4—Cl1^vii	3.36 (2)	Cl4—Li1^xv	3.00 (5)
Tl4—Cl1^viii	3.40 (2)	Cl5—Tl2	3.590 (14)
Tl4—Cl1^ix	3.36 (2)	Cl5—Tl3	3.402 (15)
Tl4—Y1^vii	4.350 (15)	Cl5—Tl4	3.583 (17)
Tl4—Y1^ix	4.350 (15)	Cl5—Tl4^iv	4.126 (18)
Tl4—Cl3^vii	3.540 (11)	Cl5—Cl1	3.587 (18)
Tl4—Cl3^ix	3.540 (11)	Cl5—Cl1^viii	3.623 (14)
Tl4—Cl4	3.588 (10)	Cl5—Y1	2.643 (13)
Tl4—Cl4^viii	3.588 (10)	Cl5—Cl3	3.698 (11)
Tl4—Cl5	3.583 (17)	Cl5—Cl3^vii	3.575 (11)
Tl4—Cl5^vii	4.126 (18)	Cl5—Cl4	3.693 (13)
Tl4—Cl5^viii	3.583 (17)	Cl5—Cl4^iv	3.691 (11)
Tl4—Cl5^ix	4.126 (18)	Cl5—Cl6	3.482 (16)
Tl4—Li1^x	3.89 (4)	Cl5—Cl6^vi	3.625 (16)
Tl4—Li1^xi	3.89 (4)	Cl5—Li1^xi	2.21 (5)
Cl1—Tl2^i	4.071 (13)	Cl6—Tl1	3.457 (16)
Cl1—Tl3^xii	3.672 (10)	Cl6—Tl1^xii	3.583 (14)
Cl1—Tl4	3.40 (2)	Cl6—Tl2	3.774 (13)
Cl1—Tl4^iv	3.36 (2)	Cl6—Tl3	3.848 (14)
Cl1—Y1	2.430 (13)	Cl6—Y1	2.556 (13)
Cl1—Cl2	3.948 (11)	Cl6—Cl2	3.677 (15)
Cl1—Cl2^xiii	3.641 (16)	Cl6—Cl2^ii	3.581 (15)
Cl1—Cl3	3.668 (14)	Cl6—Cl3	3.572 (13)
Cl1—Cl3^ix	3.569 (13)	Cl6—Cl3^iii	3.861 (11)
Cl1—Cl4	3.358 (13)	Cl6—Cl4	3.685 (12)
Cl1—Cl4^xiv	3.946 (11)	Cl6—Cl4^v	3.758 (12)
Cl1—Cl5	3.587 (18)	Cl6—Cl5	3.482 (16)
Cl1—Cl5^viii	3.623 (14)	Cl6—Cl5^vi	3.625 (16)
Cl1—Li1^x	2.34 (4)	Cl6—Li1^i	3.02 (4)
Y1—Tl2	4.371 (13)	Li1—Tl4^xvi	3.89 (4)
Y1—Tl3^xii	4.156 (12)	Li1—Cl1^xvii	2.34 (4)
Y1—Tl4^iv	4.350 (15)	Li1—Cl2^xii	2.73 (4)
Y1—Cl1	2.430 (13)	Li1—Cl3^ii	2.44 (5)
Y1—Cl2	2.795 (12)	Li1—Cl4^xviii	3.00 (5)
Y1—Cl3	2.506 (12)	Li1—Cl5^xvi	2.21 (5)
Y1—Cl4	2.613 (11)	Li1—Cl6^v	3.02 (4)
Cl2—Tl1—Cl2^i	118.19 (11)	Tl3^xii—Y1—Cl6	126.6 (3)
Cl2—Tl1—Cl2^ii	93.0 (4)	Tl4^iv—Y1—Cl1	50.1 (4)
Cl2—Tl1—Cl2^iii	118.19 (11)	Tl4^iv—Y1—Cl2	127.8 (3)
Cl2—Tl1—Cl3^i	52.6 (2)	Tl4^iv—Y1—Cl3	54.5 (3)
Cl2—Tl1—Cl3^iii	125.6 (4)	Tl4^iv—Y1—Cl4	125.5 (4)
Cl2—Tl1—Cl4	54.25 (17)	Tl4^iv—Y1—Cl5	67.3 (3)
Cl2—Tl1—Cl4^ii	120.6 (4)	Tl4^iv—Y1—Cl6	131.2 (3)
Cl2—Tl1—Cl6	61.0 (3)	Cl1—Y1—Cl2	97.9 (5)
Cl2—Tl1—Cl6^i	91.7 (2)	Cl1—Y1—Cl3	96.0 (4)
Cl2—Tl1—Cl6^ii	59.3 (3)	Cl1—Y1—Cl4	83.4 (4)
Cl2—Tl1—Cl6^iii	175.2 (4)	Cl1—Y1—Cl5	89.9 (5)
Cl2^i—Tl1—Cl2^ii	118.19 (11)	Cl1—Y1—Cl6	171.8 (4)
Cl2^i—Tl1—Cl2^iii	93.4 (5)	Cl2—Y1—Cl3	100.7 (4)
Cl2^i—Tl1—Cl3^i	66.22 (19)	Cl2—Y1—Cl4	78.4 (3)
Cl2^i—Tl1—Cl3^iii	115.4 (3)	Cl2—Y1—Cl5	164.5 (4)
Cl2^i—Tl1—Cl4	120.9 (3)	Cl2—Y1—Cl6	86.7 (4)
Cl2^i—Tl1—Cl4^ii	63.96 (17)	Cl3—Y1—Cl4	178.8 (5)
Cl2^i—Tl1—Cl6	176.8 (4)	Cl3—Y1—Cl5	91.8 (4)
Cl2^i—Tl1—Cl6^i	60.1 (3)	Cl3—Y1—Cl6	89.8 (4)
Cl2^i—Tl1—Cl6^ii	89.6 (2)	Cl4—Y1—Cl5	89.3 (3)
Cl2^i—Tl1—Cl6^iii	58.4 (3)	Cl4—Y1—Cl6	90.9 (4)
Cl2^ii—Tl1—Cl2^iii	118.19 (11)	Cl5—Y1—Cl6	84.1 (4)
Cl2^ii—Tl1—Cl3^i	125.6 (4)	Tl1—Cl2—Tl1^xii	86.8 (2)
Cl2^ii—Tl1—Cl3^iii	52.6 (2)	Tl1—Cl2—Tl2^i	88.1 (3)
Cl2^ii—Tl1—Cl4	120.6 (4)	Tl1—Cl2—Tl3^xii	172.5 (3)
Cl2^ii—Tl1—Cl4^ii	54.25 (17)	Tl1—Cl2—Cl1	114.1 (3)
Cl2^ii—Tl1—Cl6	59.3 (3)	Tl1—Cl2—Cl1^xiii	123.9 (3)
Cl2^ii—Tl1—Cl6^i	175.2 (4)	Tl1—Cl2—Y1	88.3 (3)
Cl2^ii—Tl1—Cl6^ii	61.0 (3)	Tl1—Cl2—Cl3^i	63.0 (3)
Cl2^ii—Tl1—Cl6^iii	91.7 (2)	Tl1—Cl2—Cl4	62.4 (3)
Cl2^iii—Tl1—Cl3^i	115.4 (3)	Tl1—Cl2—Cl4^xii	115.5 (3)
Cl2^iii—Tl1—Cl3^iii	66.22 (19)	Tl1—Cl2—Cl6	55.32 (18)
Cl2^iii—Tl1—Cl4	63.96 (17)	Tl1—Cl2—Cl6^ii	56.1 (2)
Cl2^iii—Tl1—Cl4^ii	120.9 (3)	Tl1—Cl2—Li1^iii	92.9 (10)
Cl2^iii—Tl1—Cl6	89.6 (2)	Tl1^xii—Cl2—Tl2^i	171.4 (3)
Cl2^iii—Tl1—Cl6^i	58.4 (3)	Tl1^xii—Cl2—Tl3^xii	91.7 (3)
Cl2^iii—Tl1—Cl6^ii	176.8 (4)	Tl1^xii—Cl2—Cl1	110.8 (3)
Cl2^iii—Tl1—Cl6^iii	60.1 (3)	Tl1^xii—Cl2—Cl1^xiii	120.0 (4)
Cl3^i—Tl1—Cl3^iii	177.9 (5)	Tl1^xii—Cl2—Y1	83.3 (3)
Cl3^i—Tl1—Cl4	75.80 (11)	Tl1^xii—Cl2—Cl3^i	126.4 (3)
Cl3^i—Tl1—Cl4^ii	104.08 (11)	Tl1^xii—Cl2—Cl4	119.9 (3)
Cl3^i—Tl1—Cl6	113.4 (3)	Tl1^xii—Cl2—Cl4^xii	57.8 (2)
Cl3^i—Tl1—Cl6^i	58.5 (2)	Tl1^xii—Cl2—Cl6	57.7 (2)
Cl3^i—Tl1—Cl6^ii	64.9 (2)	Tl1^xii—Cl2—Cl6^ii	58.4 (2)
Cl3^i—Tl1—Cl6^iii	123.4 (4)	Tl1^xii—Cl2—Li1^iii	97.3 (10)
Cl3^iii—Tl1—Cl4	104.08 (11)	Tl2^i—Cl2—Tl3^xii	92.4 (4)
Cl3^iii—Tl1—Cl4^ii	75.80 (11)	Tl2^i—Cl2—Cl1	65.2 (2)
Cl3^iii—Tl1—Cl6	64.9 (2)	Tl2^i—Cl2—Cl1^xiii	68.6 (2)
Cl3^iii—Tl1—Cl6^i	123.4 (4)	Tl2^i—Cl2—Y1	89.7 (2)
Cl3^iii—Tl1—Cl6^ii	113.4 (3)	Tl2^i—Cl2—Cl3^i	56.5 (2)
Cl3^iii—Tl1—Cl6^iii	58.5 (2)	Tl2^i—Cl2—Cl4	51.59 (19)
Cl4—Tl1—Cl4^ii	173.8 (5)	Tl2^i—Cl2—Cl4^xii	130.7 (3)
Cl4—Tl1—Cl6	61.5 (2)	Tl2^i—Cl2—Cl6	113.8 (3)
Cl4—Tl1—Cl6^i	61.73 (19)	Tl2^i—Cl2—Cl6^ii	123.5 (3)
Cl4—Tl1—Cl6^ii	113.5 (3)	Tl2^i—Cl2—Li1^iii	89.8 (10)
Cl4—Tl1—Cl6^iii	123.7 (4)	Tl3^xii—Cl2—Cl1	59.6 (2)
Cl4^ii—Tl1—Cl6	113.5 (3)	Tl3^xii—Cl2—Cl1^xiii	63.1 (2)
Cl4^ii—Tl1—Cl6^i	123.7 (4)	Tl3^xii—Cl2—Y1	84.3 (2)
Cl4^ii—Tl1—Cl6^ii	61.5 (2)	Tl3^xii—Cl2—Cl3^i	123.2 (4)
Cl4^ii—Tl1—Cl6^iii	61.73 (19)	Tl3^xii—Cl2—Cl4	112.4 (3)
Cl6—Tl1—Cl6^i	122.60 (14)	Tl3^xii—Cl2—Cl4^xii	69.5 (2)
Cl6—Tl1—Cl6^ii	87.4 (4)	Tl3^xii—Cl2—Cl6	117.9 (3)
Cl6—Tl1—Cl6^iii	122.60 (14)	Tl3^xii—Cl2—Cl6^ii	128.8 (3)
Cl6^i—Tl1—Cl6^ii	122.60 (14)	Tl3^xii—Cl2—Li1^iii	94.6 (10)
Cl6^i—Tl1—Cl6^iii	83.6 (5)	Cl1—Cl2—Cl1^xiii	101.4 (3)
Cl6^ii—Tl1—Cl6^iii	122.60 (14)	Cl1—Cl2—Y1	37.6 (3)
Cl1^iv—Tl2—Cl1^v	92.4 (4)	Cl1—Cl2—Cl3^i	121.6 (3)
Cl1^iv—Tl2—Y1	86.21 (15)	Cl1—Cl2—Cl4	53.6 (3)
Cl1^iv—Tl2—Y1^vi	143.7 (2)	Cl1—Cl2—Cl4^xii	127.8 (3)
Cl1^iv—Tl2—Cl2^iv	61.7 (3)	Cl1—Cl2—Cl6	81.3 (2)
Cl1^iv—Tl2—Cl2^v	56.4 (3)	Cl1—Cl2—Cl6^ii	163.6 (3)
Cl1^iv—Tl2—Cl3	56.9 (2)	Cl1—Cl2—Li1^iii	141.2 (9)
Cl1^iv—Tl2—Cl3^vi	119.3 (4)	Cl1^xiii—Cl2—Y1	138.7 (4)
Cl1^iv—Tl2—Cl4^iv	54.0 (3)	Cl1^xiii—Cl2—Cl3^i	61.5 (2)
Cl1^iv—Tl2—Cl4^v	117.8 (4)	Cl1^xiii—Cl2—Cl4	120.1 (3)
Cl1^iv—Tl2—Cl5	94.6 (2)	Cl1^xiii—Cl2—Cl4^xii	62.3 (3)
Cl1^iv—Tl2—Cl5^vi	173.0 (4)	Cl1^xiii—Cl2—Cl6	177.1 (3)
Cl1^iv—Tl2—Cl6	117.3 (2)	Cl1^xiii—Cl2—Cl6^ii	94.9 (3)
Cl1^iv—Tl2—Cl6^vi	119.8 (3)	Cl1^xiii—Cl2—Li1^iii	40.0 (9)
Cl1^v—Tl2—Y1	143.7 (2)	Y1—Cl2—Cl3^i	134.0 (3)
Cl1^v—Tl2—Y1^vi	86.21 (15)	Y1—Cl2—Cl4	48.4 (2)
Cl1^v—Tl2—Cl2^iv	56.4 (3)	Y1—Cl2—Cl4^xii	130.9 (3)
Cl1^v—Tl2—Cl2^v	61.7 (3)	Y1—Cl2—Cl6	43.9 (3)
Cl1^v—Tl2—Cl3	119.3 (4)	Y1—Cl2—Cl6^ii	126.0 (3)
Cl1^v—Tl2—Cl3^vi	56.9 (2)	Y1—Cl2—Li1^iii	178.7 (11)
Cl1^v—Tl2—Cl4^iv	117.8 (4)	Cl3^i—Cl2—Cl4	85.7 (3)
Cl1^v—Tl2—Cl4^v	54.0 (3)	Cl3^i—Cl2—Cl4^xii	94.8 (3)
Cl1^v—Tl2—Cl5	173.0 (4)	Cl3^i—Cl2—Cl6	118.1 (3)
Cl1^v—Tl2—Cl5^vi	94.6 (2)	Cl3^i—Cl2—Cl6^ii	67.9 (2)
Cl1^v—Tl2—Cl6	119.8 (3)	Cl3^i—Cl2—Li1^iii	46.4 (10)
Cl1^v—Tl2—Cl6^vi	117.3 (2)	Cl4—Cl2—Cl4^xii	177.3 (4)
Y1—Tl2—Y1^vi	115.4 (4)	Cl4—Cl2—Cl6	62.4 (2)
Y1—Tl2—Cl2^iv	145.6 (2)	Cl4—Cl2—Cl6^ii	118.5 (3)
Y1—Tl2—Cl2^v	88.15 (17)	Cl4—Cl2—Li1^iii	131.8 (11)
Y1—Tl2—Cl3	34.7 (2)	Cl4^xii—Cl2—Cl6	115.1 (3)
Y1—Tl2—Cl3^vi	150.1 (4)	Cl4^xii—Cl2—Cl6^ii	59.5 (2)
Y1—Tl2—Cl4^iv	90.4 (2)	Cl4^xii—Cl2—Li1^iii	49.0 (10)
Y1—Tl2—Cl4^v	95.0 (3)	Cl6—Cl2—Cl6^ii	82.3 (3)
Y1—Tl2—Cl5	37.17 (18)	Cl6—Cl2—Li1^iii	137.3 (10)
Y1—Tl2—Cl5^vi	88.2 (3)	Cl6^ii—Cl2—Li1^iii	55.2 (9)
Y1—Tl2—Cl6	35.63 (17)	Tl1^xii—Cl3—Tl2	93.6 (2)
Y1—Tl2—Cl6^vi	94.3 (3)	Tl1^xii—Cl3—Tl3^xii	83.32 (17)
Y1^vi—Tl2—Cl2^iv	88.15 (17)	Tl1^xii—Cl3—Tl4^iv	169.2 (2)
Y1^vi—Tl2—Cl2^v	145.6 (2)	Tl1^xii—Cl3—Cl1	118.2 (3)
Y1^vi—Tl2—Cl3	150.1 (4)	Tl1^xii—Cl3—Cl1^iv	127.4 (4)
Y1^vi—Tl2—Cl3^vi	34.7 (2)	Tl1^xii—Cl3—Y1	87.9 (4)
Y1^vi—Tl2—Cl4^iv	95.0 (3)	Tl1^xii—Cl3—Cl2^v	64.4 (4)
Y1^vi—Tl2—Cl4^v	90.4 (2)	Tl1^xii—Cl3—Cl5	116.0 (4)
Y1^vi—Tl2—Cl5	88.2 (3)	Tl1^xii—Cl3—Cl5^xiv	111.6 (3)
Y1^vi—Tl2—Cl5^vi	37.17 (18)	Tl1^xii—Cl3—Cl6	58.8 (3)
Y1^vi—Tl2—Cl6	94.3 (3)	Tl1^xii—Cl3—Cl6^xii	54.2 (3)
Y1^vi—Tl2—Cl6^vi	35.63 (17)	Tl1^xii—Cl3—Li1^ii	99.1 (8)
Cl2^iv—Tl2—Cl2^v	84.2 (5)	Tl2—Cl3—Tl3^xii	172.9 (3)
Cl2^iv—Tl2—Cl3	118.3 (4)	Tl2—Cl3—Tl4^iv	97.2 (2)
Cl2^iv—Tl2—Cl3^vi	57.7 (2)	Tl2—Cl3—Cl1	119.4 (4)
Cl2^iv—Tl2—Cl4^iv	61.5 (2)	Tl2—Cl3—Cl1^iv	72.9 (3)
Cl2^iv—Tl2—Cl4^v	110.3 (4)	Tl2—Cl3—Y1	97.4 (4)
Cl2^iv—Tl2—Cl5	127.7 (2)	Tl2—Cl3—Cl2^v	65.8 (3)
Cl2^iv—Tl2—Cl5^vi	122.6 (2)	Tl2—Cl3—Cl5	61.6 (3)
Cl2^iv—Tl2—Cl6	175.4 (4)	Tl2—Cl3—Cl5^xiv	133.7 (4)
Cl2^iv—Tl2—Cl6^vi	91.6 (2)	Tl2—Cl3—Cl6	66.7 (3)
Cl2^v—Tl2—Cl3	57.7 (2)	Tl2—Cl3—Cl6^xii	124.1 (4)
Cl2^v—Tl2—Cl3^vi	118.3 (4)	Tl2—Cl3—Li1^ii	102.8 (12)
Cl2^v—Tl2—Cl4^iv	110.3 (4)	Tl3^xii—Cl3—Tl4^iv	85.87 (17)
Cl2^v—Tl2—Cl4^v	61.5 (2)	Tl3^xii—Cl3—Cl1	57.3 (2)
Cl2^v—Tl2—Cl5	122.6 (2)	Tl3^xii—Cl3—Cl1^iv	114.1 (3)
Cl2^v—Tl2—Cl5^vi	127.7 (2)	Tl3^xii—Cl3—Y1	76.2 (3)
Cl2^v—Tl2—Cl6	91.6 (2)	Tl3^xii—Cl3—Cl2^v	118.0 (3)
Cl2^v—Tl2—Cl6^vi	175.4 (4)	Tl3^xii—Cl3—Cl5	114.0 (3)
Cl3—Tl2—Cl3^vi	175.3 (6)	Tl3^xii—Cl3—Cl5^xiv	53.3 (3)
Cl3—Tl2—Cl4^iv	86.8 (2)	Tl3^xii—Cl3—Cl6	106.3 (3)
Cl3—Tl2—Cl4^v	92.8 (2)	Tl3^xii—Cl3—Cl6^xii	58.9 (3)
Cl3—Tl2—Cl5	65.0 (3)	Tl3^xii—Cl3—Li1^ii	84.1 (12)
Cl3—Tl2—Cl5^vi	119.1 (4)	Tl4^iv—Cl3—Cl1	55.5 (4)
Cl3—Tl2—Cl6	60.4 (2)	Tl4^iv—Cl3—Cl1^iv	57.1 (5)
Cl3—Tl2—Cl6^vi	123.4 (4)	Tl4^iv—Cl3—Y1	90.4 (5)
Cl3^vi—Tl2—Cl4^iv	92.8 (2)	Tl4^iv—Cl3—Cl2^v	120.8 (5)
Cl3^vi—Tl2—Cl4^v	86.8 (2)	Tl4^iv—Cl3—Cl5	69.5 (3)
Cl3^vi—Tl2—Cl5	119.1 (4)	Tl4^iv—Cl3—Cl5^xiv	60.5 (4)
Cl3^vi—Tl2—Cl5^vi	65.0 (3)	Tl4^iv—Cl3—Cl6	125.8 (5)
Cl3^vi—Tl2—Cl6	123.4 (4)	Tl4^iv—Cl3—Cl6^xii	118.7 (5)
Cl3^vi—Tl2—Cl6^vi	60.4 (2)	Tl4^iv—Cl3—Li1^ii	78.9 (9)
Cl4^iv—Tl2—Cl4^v	169.9 (5)	Cl1—Cl3—Cl1^iv	112.4 (4)
Cl4^iv—Tl2—Cl5	67.0 (2)	Cl1—Cl3—Y1	41.2 (3)
Cl4^iv—Tl2—Cl5^vi	121.9 (4)	Cl1—Cl3—Cl2^v	173.0 (3)
Cl4^iv—Tl2—Cl6	122.1 (3)	Cl1—Cl3—Cl5	58.3 (3)
Cl4^iv—Tl2—Cl6^vi	65.8 (3)	Cl1—Cl3—Cl5^xiv	82.7 (3)
Cl4^v—Tl2—Cl5	121.9 (4)	Cl1—Cl3—Cl6	86.8 (3)
Cl4^v—Tl2—Cl5^vi	67.0 (2)	Cl1—Cl3—Cl6^xii	116.2 (3)
Cl4^v—Tl2—Cl6	65.8 (3)	Cl1—Cl3—Li1^ii	119.1 (11)
Cl4^v—Tl2—Cl6^vi	122.1 (3)	Cl1^iv—Cl3—Y1	143.1 (5)
Cl5—Tl2—Cl5^vi	78.4 (4)	Cl1^iv—Cl3—Cl2^v	63.7 (3)
Cl5—Tl2—Cl6	56.4 (3)	Cl1^iv—Cl3—Cl5	101.8 (3)
Cl5—Tl2—Cl6^vi	58.9 (3)	Cl1^iv—Cl3—Cl5^xiv	61.0 (3)
Cl5^vi—Tl2—Cl6	58.9 (3)	Cl1^iv—Cl3—Cl6	139.5 (3)
Cl5^vi—Tl2—Cl6^vi	56.4 (3)	Cl1^iv—Cl3—Cl6^xii	91.4 (3)
Cl6—Tl2—Cl6^vi	92.7 (4)	Cl1^iv—Cl3—Li1^ii	40.7 (9)
Cl1^vii—Tl3—Cl1^iii	106.3 (5)	Y1—Cl3—Cl2^v	145.2 (5)
Cl1^vii—Tl3—Y1^vii	35.5 (2)	Y1—Cl3—Cl5	45.6 (3)
Cl1^vii—Tl3—Y1^iii	100.6 (3)	Y1—Cl3—Cl5^xiv	120.8 (3)
Cl1^vii—Tl3—Cl2^vii	68.1 (3)	Y1—Cl3—Cl6	45.7 (3)
Cl1^vii—Tl3—Cl2^iii	62.1 (3)	Y1—Cl3—Cl6^xii	121.7 (4)
Cl1^vii—Tl3—Cl3^vii	57.2 (2)	Y1—Cl3—Li1^ii	158.2 (12)
Cl1^vii—Tl3—Cl3^iii	128.9 (3)	Cl2^v—Cl3—Cl5	127.4 (3)
Cl1^vii—Tl3—Cl4	59.60 (17)	Cl2^v—Cl3—Cl5^xiv	90.3 (3)
Cl1^vii—Tl3—Cl4^vi	128.7 (3)	Cl2^v—Cl3—Cl6	99.9 (3)
Cl1^vii—Tl3—Cl5	85.0 (2)	Cl2^v—Cl3—Cl6^xii	59.3 (3)
Cl1^vii—Tl3—Cl5^vi	168.7 (4)	Cl2^v—Cl3—Li1^ii	54.0 (9)
Cl1^vii—Tl3—Cl6	113.7 (2)	Cl5—Cl3—Cl5^xiv	128.4 (4)
Cl1^vii—Tl3—Cl6^vi	116.4 (3)	Cl5—Cl3—Cl6	57.2 (3)
Cl1^iii—Tl3—Y1^vii	100.6 (3)	Cl5—Cl3—Cl6^xii	166.8 (3)
Cl1^iii—Tl3—Y1^iii	35.5 (2)	Cl5—Cl3—Li1^ii	141.5 (9)
Cl1^iii—Tl3—Cl2^vii	62.1 (3)	Cl5^xiv—Cl3—Cl6	159.5 (3)
Cl1^iii—Tl3—Cl2^iii	68.1 (3)	Cl5^xiv—Cl3—Cl6^xii	58.2 (3)
Cl1^iii—Tl3—Cl3^vii	128.9 (3)	Cl5^xiv—Cl3—Li1^ii	37.5 (11)
Cl1^iii—Tl3—Cl3^iii	57.2 (2)	Cl6—Cl3—Cl6^xii	112.3 (4)
Cl1^iii—Tl3—Cl4	128.7 (3)	Cl6—Cl3—Li1^ii	153.0 (9)
Cl1^iii—Tl3—Cl4^vi	59.60 (17)	Cl6^xii—Cl3—Li1^ii	51.5 (9)
Cl1^iii—Tl3—Cl5	168.7 (4)	Tl1—Cl4—Tl2^i	97.2 (2)
Cl1^iii—Tl3—Cl5^vi	85.0 (2)	Tl1—Cl4—Tl3	79.88 (15)
Cl1^iii—Tl3—Cl6	116.4 (3)	Tl1—Cl4—Tl4	161.4 (2)
Cl1^iii—Tl3—Cl6^vi	113.7 (2)	Tl1—Cl4—Cl1	131.7 (4)
Y1^vii—Tl3—Y1^iii	116.5 (3)	Tl1—Cl4—Cl1^vii	112.9 (3)
Y1^vii—Tl3—Cl2^vii	42.00 (18)	Tl1—Cl4—Y1	91.7 (4)
Y1^vii—Tl3—Cl2^iii	90.3 (3)	Tl1—Cl4—Cl2	63.3 (3)
Y1^vii—Tl3—Cl3^vii	35.83 (17)	Tl1—Cl4—Cl2^iii	58.2 (3)
Y1^vii—Tl3—Cl3^iii	152.4 (3)	Tl1—Cl4—Cl5	109.6 (3)
Y1^vii—Tl3—Cl4	90.97 (19)	Tl1—Cl4—Cl5^ix	114.8 (4)
Y1^vii—Tl3—Cl4^vi	95.01 (18)	Tl1—Cl4—Cl6	55.5 (3)
Y1^vii—Tl3—Cl5	88.72 (16)	Tl1—Cl4—Cl6^i	57.1 (3)
Y1^vii—Tl3—Cl5^vi	143.7 (2)	Tl1—Cl4—Li1^xv	93.1 (7)
Y1^vii—Tl3—Cl6	139.9 (2)	Tl2^i—Cl4—Tl3	169.0 (3)
Y1^vii—Tl3—Cl6^vi	88.68 (16)	Tl2^i—Cl4—Tl4	100.5 (2)
Y1^iii—Tl3—Cl2^vii	90.3 (3)	Tl2^i—Cl4—Cl1	78.7 (3)
Y1^iii—Tl3—Cl2^iii	42.00 (18)	Tl2^i—Cl4—Cl1^vii	119.6 (3)
Y1^iii—Tl3—Cl3^vii	152.4 (3)	Tl2^i—Cl4—Y1	106.0 (4)
Y1^iii—Tl3—Cl3^iii	35.83 (17)	Tl2^i—Cl4—Cl2	66.9 (3)
Y1^iii—Tl3—Cl4	95.01 (18)	Tl2^i—Cl4—Cl2^iii	121.0 (3)
Y1^iii—Tl3—Cl4^vi	90.97 (19)	Tl2^i—Cl4—Cl5	139.6 (4)
Y1^iii—Tl3—Cl5	143.7 (2)	Tl2^i—Cl4—Cl5^ix	63.5 (3)
Y1^iii—Tl3—Cl5^vi	88.72 (16)	Tl2^i—Cl4—Cl6	128.9 (3)
Y1^iii—Tl3—Cl6	88.68 (16)	Tl2^i—Cl4—Cl6^i	66.4 (3)
Y1^iii—Tl3—Cl6^vi	139.9 (2)	Tl2^i—Cl4—Li1^xv	94.5 (10)
Cl2^vii—Tl3—Cl2^iii	91.0 (4)	Tl3—Cl4—Tl4	81.71 (15)
Cl2^vii—Tl3—Cl3^vii	67.1 (2)	Tl3—Cl4—Cl1	111.2 (3)
Cl2^vii—Tl3—Cl3^iii	119.3 (3)	Tl3—Cl4—Cl1^vii	53.39 (18)
Cl2^vii—Tl3—Cl4	127.5 (3)	Tl3—Cl4—Y1	84.8 (4)
Cl2^vii—Tl3—Cl4^vi	61.96 (17)	Tl3—Cl4—Cl2	119.9 (3)
Cl2^vii—Tl3—Cl5	124.3 (2)	Tl3—Cl4—Cl2^iii	48.51 (17)
Cl2^vii—Tl3—Cl5^vi	118.8 (2)	Tl3—Cl4—Cl5	50.5 (2)
Cl2^vii—Tl3—Cl6	178.1 (2)	Tl3—Cl4—Cl5^ix	107.9 (3)
Cl2^vii—Tl3—Cl6^vi	89.4 (2)	Tl3—Cl4—Cl6	57.9 (2)
Cl2^iii—Tl3—Cl3^vii	119.3 (3)	Tl3—Cl4—Cl6^i	103.6 (3)
Cl2^iii—Tl3—Cl3^iii	67.1 (2)	Tl3—Cl4—Li1^xv	75.2 (10)
Cl2^iii—Tl3—Cl4	61.96 (17)	Tl4—Cl4—Cl1	58.4 (4)
Cl2^iii—Tl3—Cl4^vi	127.5 (3)	Tl4—Cl4—Cl1^vii	52.7 (4)
Cl2^iii—Tl3—Cl5	118.8 (2)	Tl4—Cl4—Y1	89.0 (5)
Cl2^iii—Tl3—Cl5^vi	124.3 (2)	Tl4—Cl4—Cl2	129.7 (5)
Cl2^iii—Tl3—Cl6	89.4 (2)	Tl4—Cl4—Cl2^iii	107.0 (3)
Cl2^iii—Tl3—Cl6^vi	178.1 (2)	Tl4—Cl4—Cl5	58.9 (4)
Cl3^vii—Tl3—Cl3^iii	171.8 (4)	Tl4—Cl4—Cl5^ix	69.0 (4)
Cl3^vii—Tl3—Cl4	87.28 (19)	Tl4—Cl4—Cl6	115.2 (4)
Cl3^vii—Tl3—Cl4^vi	91.91 (19)	Tl4—Cl4—Cl6^i	126.1 (4)
Cl3^vii—Tl3—Cl5	57.41 (19)	Tl4—Cl4—Li1^xv	79.9 (7)
Cl3^vii—Tl3—Cl5^vi	115.6 (3)	Cl1—Cl4—Cl1^vii	110.6 (4)
Cl3^vii—Tl3—Cl6	114.3 (3)	Cl1—Cl4—Y1	46.0 (3)
Cl3^vii—Tl3—Cl6^vi	59.17 (19)	Cl1—Cl4—Cl2	71.2 (3)
Cl3^iii—Tl3—Cl4	91.91 (19)	Cl1—Cl4—Cl2^iii	158.9 (3)
Cl3^iii—Tl3—Cl4^vi	87.28 (19)	Cl1—Cl4—Cl5	60.9 (4)
Cl3^iii—Tl3—Cl5	115.6 (3)	Cl1—Cl4—Cl5^ix	106.2 (3)
Cl3^iii—Tl3—Cl5^vi	57.41 (19)	Cl1—Cl4—Cl6	89.7 (3)
Cl3^iii—Tl3—Cl6	59.17 (19)	Cl1—Cl4—Cl6^i	145.1 (4)
Cl3^iii—Tl3—Cl6^vi	114.3 (3)	Cl1—Cl4—Li1^xv	135.1 (7)
Cl4—Tl3—Cl4^vi	168.6 (4)	Cl1^vii—Cl4—Y1	123.1 (4)
Cl4—Tl3—Cl5	56.9 (2)	Cl1^vii—Cl4—Cl2	173.3 (3)
Cl4—Tl3—Cl5^vi	113.5 (3)	Cl1^vii—Cl4—Cl2^iii	54.8 (2)
Cl4—Tl3—Cl6	54.18 (18)	Cl1^vii—Cl4—Cl5	77.5 (2)
Cl4—Tl3—Cl6^vi	116.5 (3)	Cl1^vii—Cl4—Cl5^ix	56.5 (2)
Cl4^vi—Tl3—Cl5	113.5 (3)	Cl1^vii—Cl4—Cl6	111.2 (3)
Cl4^vi—Tl3—Cl5^vi	56.9 (2)	Cl1^vii—Cl4—Cl6^i	87.4 (2)
Cl4^vi—Tl3—Cl6	116.5 (3)	Cl1^vii—Cl4—Li1^xv	36.3 (8)
Cl4^vi—Tl3—Cl6^vi	54.18 (18)	Y1—Cl4—Cl2	53.2 (3)
Cl5—Tl3—Cl5^vi	83.6 (4)	Y1—Cl4—Cl2^iii	125.3 (3)
Cl5—Tl3—Cl6	57.0 (2)	Y1—Cl4—Cl5	45.7 (3)
Cl5—Tl3—Cl6^vi	59.6 (3)	Y1—Cl4—Cl5^ix	152.0 (4)
Cl5^vi—Tl3—Cl6	59.6 (3)	Y1—Cl4—Cl6	43.9 (3)
Cl5^vi—Tl3—Cl6^vi	57.0 (2)	Y1—Cl4—Cl6^i	144.5 (4)
Cl6—Tl3—Cl6^vi	90.4 (3)	Y1—Cl4—Li1^xv	158.2 (10)
Cl1—Tl4—Cl1^vii	125.84 (15)	Cl2—Cl4—Cl2^iii	121.5 (4)
Cl1—Tl4—Cl1^viii	79.6 (6)	Cl2—Cl4—Cl5	98.4 (3)
Cl1—Tl4—Cl1^ix	125.84 (15)	Cl2—Cl4—Cl5^ix	129.7 (3)
Cl1—Tl4—Y1^vii	143.2 (3)	Cl2—Cl4—Cl6	62.2 (3)
Cl1—Tl4—Y1^ix	95.6 (2)	Cl2—Cl4—Cl6^i	94.5 (3)
Cl1—Tl4—Cl3^vii	120.2 (6)	Cl2—Cl4—Li1^xv	146.1 (8)
Cl1—Tl4—Cl3^ix	61.9 (3)	Cl2^iii—Cl4—Cl5	99.0 (2)
Cl1—Tl4—Cl4	57.4 (2)	Cl2^iii—Cl4—Cl5^ix	79.3 (2)
Cl1—Tl4—Cl4^viii	120.8 (6)	Cl2^iii—Cl4—Cl6	83.2 (2)
Cl1—Tl4—Cl5	61.8 (4)	Cl2^iii—Cl4—Cl6^i	55.2 (3)
Cl1—Tl4—Cl5^vii	176.2 (5)	Cl2^iii—Cl4—Li1^xv	43.4 (8)
Cl1—Tl4—Cl5^viii	62.5 (4)	Cl5—Cl4—Cl5^ix	125.0 (4)
Cl1—Tl4—Cl5^ix	96.7 (2)	Cl5—Cl4—Cl6	56.3 (3)
Cl1—Tl4—Li1^x	36.7 (7)	Cl5—Cl4—Cl6^i	154.0 (3)
Cl1—Tl4—Li1^xi	83.9 (9)	Cl5—Cl4—Li1^xv	113.0 (8)
Cl1^vii—Tl4—Cl1^viii	125.84 (15)	Cl5^ix—Cl4—Cl6	162.4 (3)
Cl1^vii—Tl4—Cl1^ix	80.7 (6)	Cl5^ix—Cl4—Cl6^i	58.2 (3)
Cl1^vii—Tl4—Y1^vii	33.7 (3)	Cl5^ix—Cl4—Li1^xv	36.8 (9)
Cl1^vii—Tl4—Y1^ix	86.6 (5)	Cl6—Cl4—Cl6^i	112.1 (4)
Cl1^vii—Tl4—Cl3^vii	64.2 (3)	Cl6—Cl4—Li1^xv	125.6 (9)
Cl1^vii—Tl4—Cl3^ix	113.9 (5)	Cl6^i—Cl4—Li1^xv	51.6 (7)
Cl1^vii—Tl4—Cl4	69.2 (3)	Tl2—Cl5—Tl3	99.0 (4)
Cl1^vii—Tl4—Cl4^viii	112.5 (5)	Tl2—Cl5—Tl4	166.6 (4)
Cl1^vii—Tl4—Cl5	87.1 (2)	Tl2—Cl5—Tl4^iv	82.8 (3)
Cl1^vii—Tl4—Cl5^vii	56.2 (4)	Tl2—Cl5—Cl1	113.4 (3)
Cl1^vii—Tl4—Cl5^viii	167.8 (6)	Tl2—Cl5—Cl1^viii	114.5 (3)
Cl1^vii—Tl4—Cl5^ix	56.8 (3)	Tl2—Cl5—Y1	87.7 (3)
Cl1^vii—Tl4—Li1^x	146.7 (8)	Tl2—Cl5—Cl3	53.39 (16)
Cl1^vii—Tl4—Li1^xi	93.7 (7)	Tl2—Cl5—Cl3^vii	126.7 (4)
Cl1^viii—Tl4—Cl1^ix	125.84 (15)	Tl2—Cl5—Cl4	124.6 (3)
Cl1^viii—Tl4—Y1^vii	95.6 (2)	Tl2—Cl5—Cl4^iv	49.53 (17)
Cl1^viii—Tl4—Y1^ix	143.2 (3)	Tl2—Cl5—Cl6	64.5 (2)
Cl1^viii—Tl4—Cl3^vii	61.9 (3)	Tl2—Cl5—Cl6^vi	63.1 (2)
Cl1^viii—Tl4—Cl3^ix	120.2 (6)	Tl2—Cl5—Li1^xi	97.1 (11)
Cl1^viii—Tl4—Cl4	120.8 (6)	Tl3—Cl5—Tl4	94.3 (4)
Cl1^viii—Tl4—Cl4^viii	57.4 (2)	Tl3—Cl5—Tl4^iv	178.1 (4)
Cl1^viii—Tl4—Cl5	62.5 (4)	Tl3—Cl5—Cl1	127.4 (3)
Cl1^viii—Tl4—Cl5^vii	96.7 (2)	Tl3—Cl5—Cl1^viii	128.5 (3)
Cl1^viii—Tl4—Cl5^viii	61.8 (4)	Tl3—Cl5—Y1	102.9 (3)
Cl1^viii—Tl4—Cl5^ix	176.2 (5)	Tl3—Cl5—Cl3	127.2 (3)
Cl1^viii—Tl4—Li1^x	83.9 (9)	Tl3—Cl5—Cl3^vii	69.3 (2)
Cl1^viii—Tl4—Li1^xi	36.7 (7)	Tl3—Cl5—Cl4	72.7 (2)
Cl1^ix—Tl4—Y1^vii	86.6 (5)	Tl3—Cl5—Cl4^iv	127.4 (4)
Cl1^ix—Tl4—Y1^ix	33.7 (3)	Tl3—Cl5—Cl6	68.0 (2)
Cl1^ix—Tl4—Cl3^vii	113.9 (5)	Tl3—Cl5—Cl6^vi	66.3 (2)
Cl1^ix—Tl4—Cl3^ix	64.2 (3)	Tl3—Cl5—Li1^xi	102.4 (12)
Cl1^ix—Tl4—Cl4	112.5 (5)	Tl4—Cl5—Tl4^iv	83.9 (2)
Cl1^ix—Tl4—Cl4^viii	69.2 (3)	Tl4—Cl5—Cl1	56.6 (3)
Cl1^ix—Tl4—Cl5	167.8 (6)	Tl4—Cl5—Cl1^viii	56.3 (3)
Cl1^ix—Tl4—Cl5^vii	56.8 (3)	Tl4—Cl5—Y1	88.6 (3)
Cl1^ix—Tl4—Cl5^viii	87.1 (2)	Tl4—Cl5—Cl3	116.9 (4)
Cl1^ix—Tl4—Cl5^ix	56.2 (4)	Tl4—Cl5—Cl3^vii	59.3 (3)
Cl1^ix—Tl4—Li1^x	93.7 (7)	Tl4—Cl5—Cl4	59.1 (2)
Cl1^ix—Tl4—Li1^xi	146.7 (8)	Tl4—Cl5—Cl4^iv	121.4 (4)
Y1^vii—Tl4—Y1^ix	108.5 (5)	Tl4—Cl5—Cl6	120.8 (4)
Y1^vii—Tl4—Cl3^vii	35.2 (3)	Tl4—Cl5—Cl6^vi	124.1 (3)
Y1^vii—Tl4—Cl3^ix	142.5 (6)	Tl4—Cl5—Li1^xi	80.7 (10)
Y1^vii—Tl4—Cl4	97.0 (3)	Tl4^iv—Cl5—Cl1	51.0 (3)
Y1^vii—Tl4—Cl4^viii	84.2 (3)	Tl4^iv—Cl5—Cl1^viii	50.9 (2)
Y1^vii—Tl4—Cl5	83.48 (18)	Tl4^iv—Cl5—Y1	76.5 (3)
Y1^vii—Tl4—Cl5^vii	36.2 (2)	Tl4^iv—Cl5—Cl3	53.46 (18)
Y1^vii—Tl4—Cl5^viii	145.5 (2)	Tl4^iv—Cl5—Cl3^vii	110.2 (3)
Y1^vii—Tl4—Cl5^ix	87.7 (4)	Tl4^iv—Cl5—Cl4	105.8 (3)
Y1^vii—Tl4—Li1^x	180.000 (8)	Tl4^iv—Cl5—Cl4^iv	54.3 (2)
Y1^vii—Tl4—Li1^xi	72.0 (7)	Tl4^iv—Cl5—Cl6	112.4 (3)
Y1^ix—Tl4—Cl3^vii	142.5 (6)	Tl4^iv—Cl5—Cl6^vi	115.2 (3)
Y1^ix—Tl4—Cl3^ix	35.2 (3)	Tl4^iv—Cl5—Li1^xi	77.9 (12)
Y1^ix—Tl4—Cl4	84.2 (3)	Cl1—Cl5—Cl1^viii	74.2 (3)
Y1^ix—Tl4—Cl4^viii	97.0 (3)	Cl1—Cl5—Y1	42.6 (3)
Y1^ix—Tl4—Cl5	145.5 (2)	Cl1—Cl5—Cl3	60.4 (3)
Y1^ix—Tl4—Cl5^vii	87.7 (4)	Cl1—Cl5—Cl3^vii	114.2 (3)
Y1^ix—Tl4—Cl5^viii	83.48 (18)	Cl1—Cl5—Cl4	54.9 (2)
Y1^ix—Tl4—Cl5^ix	36.2 (2)	Cl1—Cl5—Cl4^iv	105.0 (3)
Y1^ix—Tl4—Li1^x	72.0 (7)	Cl1—Cl5—Cl6	89.4 (3)
Y1^ix—Tl4—Li1^xi	180.000 (8)	Cl1—Cl5—Cl6^vi	165.9 (3)
Cl3^vii—Tl4—Cl3^ix	177.7 (8)	Cl1—Cl5—Li1^xi	112.7 (10)
Cl3^vii—Tl4—Cl4	104.81 (12)	Cl1^viii—Cl5—Y1	115.9 (4)
Cl3^vii—Tl4—Cl4^viii	75.23 (12)	Cl1^viii—Cl5—Cl3	104.3 (3)
Cl3^vii—Tl4—Cl5	60.3 (3)	Cl1^viii—Cl5—Cl3^vii	59.5 (3)
Cl3^vii—Tl4—Cl5^vii	57.1 (3)	Cl1^viii—Cl5—Cl4	112.3 (3)
Cl3^vii—Tl4—Cl5^viii	121.4 (4)	Cl1^viii—Cl5—Cl4^iv	65.3 (2)
Cl3^vii—Tl4—Cl5^ix	120.9 (5)	Cl1^viii—Cl5—Cl6	161.8 (3)
Cl3^vii—Tl4—Li1^x	144.3 (11)	Cl1^viii—Cl5—Cl6^vi	94.5 (3)
Cl3^vii—Tl4—Li1^xi	38.0 (6)	Cl1^viii—Cl5—Li1^xi	38.6 (10)
Cl3^ix—Tl4—Cl4	75.23 (12)	Y1—Cl5—Cl3	42.6 (3)
Cl3^ix—Tl4—Cl4^viii	104.81 (12)	Y1—Cl5—Cl3^vii	145.1 (4)
Cl3^ix—Tl4—Cl5	121.4 (4)	Y1—Cl5—Cl4	45.0 (3)
Cl3^ix—Tl4—Cl5^vii	120.9 (5)	Y1—Cl5—Cl4^iv	114.2 (3)
Cl3^ix—Tl4—Cl5^viii	60.3 (3)	Y1—Cl5—Cl6	46.9 (3)
Cl3^ix—Tl4—Cl5^ix	57.1 (3)	Y1—Cl5—Cl6^vi	145.1 (4)
Cl3^ix—Tl4—Li1^x	38.0 (6)	Y1—Cl5—Li1^xi	153.2 (12)
Cl3^ix—Tl4—Li1^xi	144.3 (11)	Cl3—Cl5—Cl3^vii	163.2 (4)
Cl4—Tl4—Cl4^viii	178.0 (8)	Cl3—Cl5—Cl4	87.7 (3)
Cl4—Tl4—Cl5	62.0 (2)	Cl3—Cl5—Cl4^iv	72.2 (2)
Cl4—Tl4—Cl5^vii	125.1 (5)	Cl3—Cl5—Cl6	59.6 (3)
Cl4—Tl4—Cl5^viii	116.7 (4)	Cl3—Cl5—Cl6^vi	116.1 (3)
Cl4—Tl4—Cl5^ix	56.7 (2)	Cl3—Cl5—Li1^xi	122.8 (13)
Cl4—Tl4—Li1^x	83.3 (8)	Cl3^vii—Cl5—Cl4	102.0 (3)
Cl4—Tl4—Li1^xi	95.6 (8)	Cl3^vii—Cl5—Cl4^iv	95.6 (3)
Cl4^viii—Tl4—Cl5	116.7 (4)	Cl3^vii—Cl5—Cl6	137.1 (4)
Cl4^viii—Tl4—Cl5^vii	56.7 (2)	Cl3^vii—Cl5—Cl6^vi	64.9 (3)
Cl4^viii—Tl4—Cl5^viii	62.0 (2)	Cl3^vii—Cl5—Li1^xi	42.2 (12)
Cl4^viii—Tl4—Cl5^ix	125.1 (5)	Cl4—Cl5—Cl4^iv	157.6 (4)
Cl4^viii—Tl4—Li1^x	95.6 (8)	Cl4—Cl5—Cl6	61.7 (3)
Cl4^viii—Tl4—Li1^xi	83.3 (8)	Cl4—Cl5—Cl6^vi	139.0 (3)
Cl5—Tl4—Cl5^vii	116.16 (15)	Cl4—Cl5—Li1^xi	138.3 (11)
Cl5—Tl4—Cl5^viii	105.1 (6)	Cl4^iv—Cl5—Cl6	113.0 (3)
Cl5—Tl4—Cl5^ix	116.16 (15)	Cl4^iv—Cl5—Cl6^vi	61.8 (3)
Cl5—Tl4—Li1^x	96.3 (9)	Cl4^iv—Cl5—Li1^xi	54.3 (12)
Cl5—Tl4—Li1^xi	34.1 (7)	Cl6—Cl5—Cl6^vi	100.4 (3)
Cl5^vii—Tl4—Cl5^viii	116.16 (15)	Cl6—Cl5—Li1^xi	156.1 (10)
Cl5^vii—Tl4—Cl5^ix	87.1 (5)	Cl6^vi—Cl5—Li1^xi	56.2 (9)
Cl5^vii—Tl4—Li1^x	143.8 (7)	Tl1—Cl6—Tl1^xii	94.5 (3)
Cl5^vii—Tl4—Li1^xi	92.8 (7)	Tl1—Cl6—Tl2	174.9 (3)
Cl5^viii—Tl4—Cl5^ix	116.16 (15)	Tl1—Cl6—Tl3	88.7 (3)
Cl5^viii—Tl4—Li1^x	34.1 (7)	Tl1—Cl6—Y1	99.4 (3)
Cl5^viii—Tl4—Li1^xi	96.3 (9)	Tl1—Cl6—Cl2	63.7 (2)
Cl5^ix—Tl4—Li1^x	92.8 (7)	Tl1—Cl6—Cl2^ii	64.7 (2)
Cl5^ix—Tl4—Li1^xi	143.8 (7)	Tl1—Cl6—Cl3	132.2 (3)
Li1^x—Tl4—Li1^xi	107.6 (16)	Tl1—Cl6—Cl3^iii	60.9 (3)
Tl2^i—Cl1—Tl3^xii	80.7 (4)	Tl1—Cl6—Cl4	63.0 (2)
Tl2^i—Cl1—Tl4	86.0 (4)	Tl1—Cl6—Cl4^v	130.1 (3)
Tl2^i—Cl1—Tl4^iv	174.0 (4)	Tl1—Cl6—Cl5	122.2 (4)
Tl2^i—Cl1—Y1	84.4 (3)	Tl1—Cl6—Cl5^vi	117.0 (3)
Tl2^i—Cl1—Cl2	53.1 (2)	Tl1—Cl6—Li1^i	94.4 (10)
Tl2^i—Cl1—Cl2^xiii	55.0 (3)	Tl1^xii—Cl6—Tl2	88.0 (3)
Tl2^i—Cl1—Cl3	117.5 (3)	Tl1^xii—Cl6—Tl3	174.6 (3)
Tl2^i—Cl1—Cl3^ix	50.25 (17)	Tl1^xii—Cl6—Y1	90.3 (3)
Tl2^i—Cl1—Cl4	47.31 (19)	Tl1^xii—Cl6—Cl2	62.3 (2)
Tl2^i—Cl1—Cl4^xiv	117.8 (3)	Tl1^xii—Cl6—Cl2^ii	63.2 (2)
Tl2^i—Cl1—Cl5	111.5 (3)	Tl1^xii—Cl6—Cl3	62.7 (2)
Tl2^i—Cl1—Cl5^viii	109.8 (3)	Tl1^xii—Cl6—Cl3^iii	116.0 (3)
Tl2^i—Cl1—Li1^x	84.5 (13)	Tl1^xii—Cl6—Cl4	117.4 (3)
Tl3^xii—Cl1—Tl4	166.6 (5)	Tl1^xii—Cl6—Cl4^v	61.2 (2)
Tl3^xii—Cl1—Tl4^iv	93.5 (4)	Tl1^xii—Cl6—Cl5	125.9 (3)
Tl3^xii—Cl1—Y1	83.2 (3)	Tl1^xii—Cl6—Cl5^vi	120.5 (3)
Tl3^xii—Cl1—Cl2	52.30 (19)	Tl1^xii—Cl6—Li1^i	95.8 (9)
Tl3^xii—Cl1—Cl2^xiii	54.8 (2)	Tl2—Cl6—Tl3	88.5 (3)
Tl3^xii—Cl1—Cl3	65.46 (19)	Tl2—Cl6—Y1	85.1 (3)
Tl3^xii—Cl1—Cl3^ix	108.6 (4)	Tl2—Cl6—Cl2	121.4 (2)
Tl3^xii—Cl1—Cl4	106.6 (3)	Tl2—Cl6—Cl2^ii	112.8 (2)
Tl3^xii—Cl1—Cl4^xiv	67.01 (18)	Tl2—Cl6—Cl3	52.87 (18)
Tl3^xii—Cl1—Cl5	124.7 (3)	Tl2—Cl6—Cl3^iii	114.0 (3)
Tl3^xii—Cl1—Cl5^viii	122.6 (3)	Tl2—Cl6—Cl4	119.6 (3)
Tl3^xii—Cl1—Li1^x	94.3 (10)	Tl2—Cl6—Cl4^v	47.80 (15)
Tl4—Cl1—Tl4^iv	99.9 (3)	Tl2—Cl6—Cl5	59.2 (2)
Tl4—Cl1—Y1	96.7 (4)	Tl2—Cl6—Cl5^vi	58.0 (2)
Tl4—Cl1—Cl2	119.3 (4)	Tl2—Cl6—Li1^i	80.9 (10)
Tl4—Cl1—Cl2^xiii	115.8 (4)	Tl3—Cl6—Y1	93.5 (3)
Tl4—Cl1—Cl3	122.8 (4)	Tl3—Cl6—Cl2	123.2 (3)
Tl4—Cl1—Cl3^ix	61.0 (3)	Tl3—Cl6—Cl2^ii	114.6 (2)
Tl4—Cl1—Cl4	64.2 (3)	Tl3—Cl6—Cl3	117.9 (3)
Tl4—Cl1—Cl4^xiv	119.3 (3)	Tl3—Cl6—Cl3^iii	61.97 (17)
Tl4—Cl1—Cl5	61.6 (2)	Tl3—Cl6—Cl4	67.9 (2)
Tl4—Cl1—Cl5^viii	61.27 (19)	Tl3—Cl6—Cl4^v	113.5 (3)
Tl4—Cl1—Li1^x	83.3 (10)	Tl3—Cl6—Cl5	55.03 (19)
Tl4^iv—Cl1—Y1	96.1 (5)	Tl3—Cl6—Cl5^vi	54.1 (2)
Tl4^iv—Cl1—Cl2	123.8 (4)	Tl3—Cl6—Li1^i	79.5 (9)
Tl4^iv—Cl1—Cl2^xiii	120.5 (4)	Y1—Cl6—Cl2	49.4 (3)
Tl4^iv—Cl1—Cl3	60.3 (2)	Y1—Cl6—Cl2^ii	146.1 (4)
Tl4^iv—Cl1—Cl3^ix	131.8 (3)	Y1—Cl6—Cl3	44.5 (2)
Tl4^iv—Cl1—Cl4	136.7 (4)	Y1—Cl6—Cl3^iii	146.9 (3)
Tl4^iv—Cl1—Cl4^xiv	58.2 (2)	Y1—Cl6—Cl4	45.2 (3)
Tl4^iv—Cl1—Cl5	72.8 (2)	Y1—Cl6—Cl4^v	121.7 (3)
Tl4^iv—Cl1—Cl5^viii	72.4 (2)	Y1—Cl6—Cl5	49.0 (3)
Tl4^iv—Cl1—Li1^x	94.9 (12)	Y1—Cl6—Cl5^vi	127.8 (4)
Y1—Cl1—Cl2	44.5 (3)	Y1—Cl6—Li1^i	164.4 (10)
Y1—Cl1—Cl2^xiii	122.9 (4)	Cl2—Cl6—Cl2^ii	97.6 (3)
Y1—Cl1—Cl3	42.8 (3)	Cl2—Cl6—Cl3	68.6 (2)
Y1—Cl1—Cl3^ix	127.9 (4)	Cl2—Cl6—Cl3^iii	124.2 (3)
Y1—Cl1—Cl4	50.6 (3)	Cl2—Cl6—Cl4	55.4 (2)
Y1—Cl1—Cl4^xiv	137.5 (4)	Cl2—Cl6—Cl4^v	122.4 (3)
Y1—Cl1—Cl5	47.5 (4)	Cl2—Cl6—Cl5	97.6 (4)
Y1—Cl1—Cl5^viii	151.5 (5)	Cl2—Cl6—Cl5^vi	176.7 (3)
Y1—Cl1—Li1^x	168.8 (14)	Cl2—Cl6—Li1^i	145.5 (10)
Cl2—Cl1—Cl2^xiii	78.4 (3)	Cl2^ii—Cl6—Cl3	124.1 (3)
Cl2—Cl1—Cl3	64.7 (3)	Cl2^ii—Cl6—Cl3^iii	52.8 (2)
Cl2—Cl1—Cl3^ix	103.0 (3)	Cl2^ii—Cl6—Cl4	127.6 (3)
Cl2—Cl1—Cl4	55.1 (3)	Cl2^ii—Cl6—Cl4^v	65.4 (2)
Cl2—Cl1—Cl4^xiv	119.2 (3)	Cl2^ii—Cl6—Cl5	164.7 (3)
Cl2—Cl1—Cl5	91.2 (3)	Cl2^ii—Cl6—Cl5^vi	85.4 (3)
Cl2—Cl1—Cl5^viii	161.0 (4)	Cl2^ii—Cl6—Li1^i	47.9 (8)
Cl2—Cl1—Li1^x	126.2 (11)	Cl3—Cl6—Cl3^iii	166.0 (4)
Cl2^xiii—Cl1—Cl3	120.3 (3)	Cl3—Cl6—Cl4	89.7 (3)
Cl2^xiii—Cl1—Cl3^ix	54.8 (3)	Cl3—Cl6—Cl4^v	77.35 (17)
Cl2^xiii—Cl1—Cl4	102.3 (4)	Cl3—Cl6—Cl5	63.2 (3)
Cl2^xiii—Cl1—Cl4^xiv	62.9 (2)	Cl3—Cl6—Cl5^vi	110.7 (3)
Cl2^xiii—Cl1—Cl5	166.2 (3)	Cl3—Cl6—Li1^i	127.2 (10)
Cl2^xiii—Cl1—Cl5^viii	84.6 (3)	Cl3^iii—Cl6—Cl4	102.4 (3)
Cl2^xiii—Cl1—Li1^x	48.5 (11)	Cl3^iii—Cl6—Cl4^v	89.9 (3)
Cl3—Cl1—Cl3^ix	167.7 (4)	Cl3^iii—Cl6—Cl5	116.4 (3)
Cl3—Cl1—Cl4	93.4 (4)	Cl3^iii—Cl6—Cl5^vi	57.0 (2)
Cl3—Cl1—Cl4^xiv	95.7 (2)	Cl3^iii—Cl6—Li1^i	39.2 (9)
Cl3—Cl1—Cl5	61.3 (3)	Cl4—Cl6—Cl4^v	166.0 (3)
Cl3—Cl1—Cl5^viii	132.6 (3)	Cl4—Cl6—Cl5	62.0 (3)
Cl3—Cl1—Li1^x	144.9 (12)	Cl4—Cl6—Cl5^vi	121.7 (3)
Cl3^ix—Cl1—Cl4	77.8 (2)	Cl4—Cl6—Li1^i	139.9 (10)
Cl3^ix—Cl1—Cl4^xiv	91.3 (3)	Cl4^v—Cl6—Cl5	106.7 (3)
Cl3^ix—Cl1—Cl5	120.4 (3)	Cl4^v—Cl6—Cl5^vi	60.0 (3)
Cl3^ix—Cl1—Cl5^viii	59.6 (3)	Cl4^v—Cl6—Li1^i	51.1 (9)
Cl3^ix—Cl1—Li1^x	42.8 (12)	Cl5—Cl6—Cl5^vi	79.3 (3)
Cl4—Cl1—Cl4^xiv	165.1 (4)	Cl5—Cl6—Li1^i	116.8 (9)
Cl4—Cl1—Cl5	64.1 (3)	Cl5^vi—Cl6—Li1^i	37.5 (9)
Cl4—Cl1—Cl5^viii	121.9 (3)	Tl4^xvi—Li1—Cl1^xvii	60.1 (7)
Cl4—Cl1—Li1^x	120.6 (13)	Tl4^xvi—Li1—Cl2^xii	127.5 (16)
Cl4^xiv—Cl1—Cl5	130.7 (3)	Tl4^xvi—Li1—Cl3^ii	63.1 (9)
Cl4^xiv—Cl1—Cl5^viii	58.2 (2)	Tl4^xvi—Li1—Cl4^xviii	133.5 (13)
Cl4^xiv—Cl1—Li1^x	49.2 (12)	Tl4^xvi—Li1—Cl5^xvi	65.2 (8)
Cl5—Cl1—Cl5^viii	104.1 (2)	Tl4^xvi—Li1—Cl6^v	133.7 (15)
Cl5—Cl1—Li1^x	139.0 (10)	Cl1^xvii—Li1—Cl2^xii	91.4 (17)
Cl5^viii—Cl1—Li1^x	36.1 (10)	Cl1^xvii—Li1—Cl3^ii	96.5 (16)
Tl2—Y1—Tl3^xii	115.9 (2)	Cl1^xvii—Li1—Cl4^xviii	94.5 (15)
Tl2—Y1—Tl4^iv	71.83 (18)	Cl1^xvii—Li1—Cl5^xvi	105.3 (13)
Tl2—Y1—Cl1	121.1 (4)	Cl1^xvii—Li1—Cl6^v	165.8 (18)
Tl2—Y1—Cl2	128.8 (3)	Cl2^xii—Li1—Cl3^ii	79.6 (14)
Tl2—Y1—Cl3	48.0 (3)	Cl2^xii—Li1—Cl4^xviii	87.6 (11)
Tl2—Y1—Cl4	133.2 (4)	Cl2^xii—Li1—Cl5^xvi	163.1 (18)
Tl2—Y1—Cl5	55.1 (3)	Cl2^xii—Li1—Cl6^v	76.9 (8)
Tl2—Y1—Cl6	59.3 (2)	Cl3^ii—Li1—Cl4^xviii	163.3 (13)
Tl3^xii—Y1—Tl4^iv	74.04 (18)	Cl3^ii—Li1—Cl5^xvi	100.3 (17)
Tl3^xii—Y1—Cl1	61.3 (3)	Cl3^ii—Li1—Cl6^v	89.3 (13)
Tl3^xii—Y1—Cl2	53.7 (2)	Cl4^xviii—Li1—Cl5^xvi	88.9 (17)
Tl3^xii—Y1—Cl3	68.0 (3)	Cl4^xviii—Li1—Cl6^v	77.3 (10)
Tl3^xii—Y1—Cl4	110.8 (3)	Cl5^xvi—Li1—Cl6^v	86.2 (15)
Tl3^xii—Y1—Cl5	141.1 (4)

Symmetry codes: (i) −y+1, x, z+1/2; (ii) −x+1, −y+1, z; (iii) y, −x+1, z+1/2; (iv) −y, x, z−1/2; (v) y, −x+1, z−1/2; (vi) −x, −y+1, z; (vii) −y, x, z+1/2; (viii) −x, −y, z; (ix) y, −x, z+1/2; (x) −y+1, x−1, z+1/2; (xi) y−1, −x+1, z+1/2; (xii) −y+1, x, z−1/2; (xiii) −x+1, −y, z; (xiv) y, −x, z−1/2; (xv) −x+1, −y+1, z+1; (xvi) −y+1, x+1, z−1/2; (xvii) y+1, −x+1, z−1/2; (xviii) −x+1, −y+1, z−1.

(Tl2LiYCl6_cubic_537K)

Crystal data

Cl6LiTl2Y	V = 1114.00 (4) Å^3
Mr = 717.31	Z = 4
Cubic, Fm3m	T = 537 K
a = 10.36641 (11) Å

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Tl1	0.25	0.25	0.25	0.1126 (16)*
Li1	0.5	0.5	0.5	0.026 (3)*
Y1	0.0	0.0	0.0	0.0221 (9)*
Cl1	0.25011 (18)	0.0	0.0	0.0646 (6)*

Geometric parameters (Å, º)

Li1—Cl1^i	2.5905 (18)	Y1—Cl1^vii	2.5927 (18)
Li1—Cl1^ii	2.5905 (18)	Y1—Cl1^viii	2.5927 (18)
Li1—Cl1^iii	2.5905 (18)	Y1—Cl1^ix	2.5927 (18)
Li1—Cl1^iv	2.5905 (18)	Y1—Cl1^x	2.5927 (18)
Li1—Cl1^v	2.5905 (18)	Y1—Cl1^xi	2.5927 (18)
Li1—Cl1^vi	2.5905 (18)	Cl1—Li1^xii	2.5905 (18)
Y1—Cl1	2.5927 (18)	Cl1—Y1	2.5927 (18)
Cl1^i—Li1—Cl1^ii	180.0	Cl1—Y1—Cl1^viii	90.0
Cl1^i—Li1—Cl1^iii	90.0	Cl1—Y1—Cl1^ix	90.0
Cl1^i—Li1—Cl1^iv	90.0	Cl1—Y1—Cl1^x	180.0
Cl1^i—Li1—Cl1^v	90.0	Cl1—Y1—Cl1^xi	90.0
Cl1^i—Li1—Cl1^vi	90.0	Cl1^vii—Y1—Cl1^viii	90.0
Cl1^ii—Li1—Cl1^iii	90.0	Cl1^vii—Y1—Cl1^ix	90.0
Cl1^ii—Li1—Cl1^iv	90.0	Cl1^vii—Y1—Cl1^x	90.0
Cl1^ii—Li1—Cl1^v	90.0	Cl1^vii—Y1—Cl1^xi	180.0
Cl1^ii—Li1—Cl1^vi	90.0	Cl1^viii—Y1—Cl1^ix	180.0
Cl1^iii—Li1—Cl1^iv	180.0	Cl1^viii—Y1—Cl1^x	90.0
Cl1^iii—Li1—Cl1^v	90.0	Cl1^viii—Y1—Cl1^xi	90.0
Cl1^iii—Li1—Cl1^vi	90.0	Cl1^ix—Y1—Cl1^x	90.0
Cl1^iv—Li1—Cl1^v	90.0	Cl1^ix—Y1—Cl1^xi	90.0
Cl1^iv—Li1—Cl1^vi	90.0	Cl1^x—Y1—Cl1^xi	90.0
Cl1^v—Li1—Cl1^vi	180.0	Li1^xii—Cl1—Y1	180.0
Cl1—Y1—Cl1^vii	90.0

Symmetry codes: (i) x, y+1/2, z+1/2; (ii) −x+1, y+1/2, −z+1/2; (iii) z+1/2, x, y+1/2; (iv) −z+1/2, −x+1, y+1/2; (v) y+1/2, z+1/2, x; (vi) y+1/2, −z+1/2, −x+1; (vii) z, x, y; (viii) y, z, x; (ix) y, −z, −x; (x) −x, y, −z; (xi) −z, −x, y; (xii) x, y−1/2, z−1/2.