The low-temperature barium fluorido­zirconate variety α-BaZr₂F₁₀

The low-temperature triclinic variety α-BaZr₂F₁₀ constitutes a new structure type, less symmetrical than the higher-temperature β-variety. It is based on the stacking of double sheets of Zr polyhedra, connecting three different kinds of ZrF₇ polyhedra and one ZrF₈ polyhedron via vertices and edges, separated by corrugated Ba²⁺ layers. It is com­pared to the high-temperature β-variety, directly recrystallizing from barium fluorido­zirconate glass, and also to BaTe₂F₁₀ and KTe₂F₉.

Computing details

Data collection: COLLECT (Nonius, 2004); cell refinement: DIRAX/LSQ (Duisenberg, 1992); data reduction: EVALCCD (Duisenberg et al., 2003) and SADABS (Bruker, 2004); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015) and WinGX (Farrugia, 2012); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: publCIF (Westrip, 2010).

(I)

Crystal data

Ba2F20Zr4	Z = 2
Mr = 1019.56	F(000) = 904
Triclinic, P1	Dx = 4.499 Mg m^−3
a = 7.622 (3) Å	Mo Kα radiation, λ = 0.7107 Å
b = 9.349 (4) Å	Cell parameters from 18942 reflections
c = 12.062 (5) Å	θ = 4.8–27.5°
α = 73.59 (5)°	µ = 8.03 mm^−1
β = 75.49 (5)°	T = 293 K
γ = 67.66 (4)°	Tablet, colourless
V = 752.7 (6) Å^3	0.06 × 0.06 × 0.03 mm

Data collection

Nonius Kappa-CCD diffractometer	3423 independent reflections
Radiation source: fine-focus sealed tube	3171 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
Detector resolution: 9 pixels mm^-1	θmax = 27.5°, θmin = 4.8°
CCD scans	h = −9→9
Absorption correction: multi-scan SADABS, Bruker 2004	k = −12→12
Tmin = 0.606, Tmax = 0.746	l = −15→15
18942 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0083P)^2 + 1.552P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.015	(Δ/σ)max = 0.003
wR(F^2) = 0.031	Δρmax = 1.55 e Å^−3
S = 1.10	Δρmin = −0.99 e Å^−3
3423 reflections	Extinction correction: SHELXL-2018/3 (Sheldrick 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
239 parameters	Extinction coefficient: 0.00227 (10)

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Ba1	0.03786 (2)	0.16565 (2)	0.73503 (2)	0.01152 (5)
Ba2	0.40195 (2)	0.45901 (2)	0.71503 (2)	0.01549 (5)
Zr1	−0.17833 (4)	0.65615 (3)	0.65684 (2)	0.00754 (6)
Zr2	0.36924 (4)	0.86607 (3)	0.46251 (2)	0.00940 (6)
Zr3	−0.41052 (3)	0.25277 (3)	1.05073 (2)	0.00733 (6)
Zr4	0.05084 (4)	0.28756 (3)	1.04606 (2)	0.00735 (6)
F1	0.0863 (2)	0.06507 (19)	1.11543 (16)	0.0180 (4)
F2	−0.1309 (2)	0.2380 (2)	0.95912 (14)	0.0141 (3)
F3	−0.6522 (2)	0.19398 (19)	1.06092 (15)	0.0148 (3)
F4	0.1716 (2)	0.2989 (2)	0.87891 (14)	0.0163 (4)
F5	−0.500000	0.500000	1.000000	0.0205 (5)
F6	−0.0490 (2)	0.6791 (2)	0.78643 (14)	0.0164 (4)
F7	−0.2421 (2)	0.3037 (2)	1.14726 (14)	0.0142 (3)
F8	−0.4198 (3)	0.2675 (2)	0.88648 (15)	0.0214 (4)
F9	−0.2376 (2)	0.4531 (2)	0.69626 (17)	0.0205 (4)
F10	−0.2640 (3)	0.9001 (2)	0.63678 (16)	0.0212 (4)
F11	0.0789 (2)	0.4877 (2)	0.65689 (16)	0.0212 (4)
F12	0.1520 (2)	0.48643 (19)	1.01098 (17)	0.0191 (4)
F13	0.6100 (2)	0.7985 (2)	0.34735 (16)	0.0228 (4)
F14	−0.4069 (2)	0.6833 (2)	0.80012 (15)	0.0209 (4)
F15	−0.2968 (2)	0.0368 (2)	1.12750 (16)	0.0208 (4)
F16	−0.4317 (2)	0.7172 (2)	0.58683 (16)	0.0191 (4)
F17	0.2460 (3)	0.8477 (2)	0.34250 (17)	0.0270 (4)
F18	−0.0777 (3)	0.7111 (2)	0.49256 (16)	0.0258 (4)
F19	0.3591 (4)	0.6457 (3)	0.5075 (2)	0.0596 (9)
F20	0.1728 (4)	0.9259 (4)	0.5961 (2)	0.0628 (9)
F21	0.500000	1.000000	0.500000	0.0737 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.01204 (8)	0.01194 (8)	0.01020 (9)	−0.00403 (6)	−0.00323 (6)	−0.00042 (6)
Ba2	0.01424 (9)	0.01905 (9)	0.01511 (9)	−0.00786 (7)	−0.00491 (7)	−0.00104 (7)
Zr1	0.00733 (12)	0.00852 (12)	0.00687 (12)	−0.00238 (9)	−0.00223 (9)	−0.00115 (10)
Zr2	0.01017 (12)	0.00859 (12)	0.01030 (13)	−0.00279 (10)	−0.00373 (10)	−0.00193 (10)
Zr3	0.00691 (12)	0.00759 (12)	0.00732 (12)	−0.00255 (9)	−0.00155 (9)	−0.00076 (9)
Zr4	0.00780 (12)	0.00797 (12)	0.00716 (12)	−0.00371 (9)	−0.00161 (9)	−0.00108 (10)
F1	0.0172 (9)	0.0116 (8)	0.0245 (10)	−0.0065 (7)	−0.0061 (7)	0.0021 (7)
F2	0.0123 (8)	0.0225 (9)	0.0114 (8)	−0.0091 (7)	0.0008 (6)	−0.0071 (7)
F3	0.0099 (8)	0.0162 (8)	0.0200 (9)	−0.0049 (6)	−0.0028 (7)	−0.0048 (7)
F4	0.0168 (8)	0.0229 (9)	0.0099 (8)	−0.0096 (7)	0.0010 (7)	−0.0028 (7)
F5	0.0146 (12)	0.0094 (11)	0.0331 (15)	−0.0024 (9)	−0.0058 (11)	0.0014 (11)
F6	0.0171 (8)	0.0237 (9)	0.0126 (8)	−0.0082 (7)	−0.0040 (7)	−0.0069 (7)
F7	0.0115 (8)	0.0215 (9)	0.0114 (8)	−0.0064 (7)	−0.0008 (6)	−0.0061 (7)
F8	0.0219 (9)	0.0325 (10)	0.0118 (9)	−0.0111 (8)	−0.0051 (7)	−0.0028 (8)
F9	0.0145 (8)	0.0116 (8)	0.0340 (11)	−0.0049 (7)	−0.0030 (8)	−0.0028 (8)
F10	0.0318 (10)	0.0113 (8)	0.0230 (10)	−0.0043 (7)	−0.0165 (8)	−0.0007 (7)
F11	0.0114 (8)	0.0238 (9)	0.0287 (10)	0.0001 (7)	−0.0059 (7)	−0.0120 (8)
F12	0.0145 (8)	0.0108 (8)	0.0341 (11)	−0.0055 (7)	−0.0104 (8)	−0.0003 (7)
F13	0.0146 (9)	0.0310 (10)	0.0197 (10)	−0.0052 (8)	0.0014 (7)	−0.0072 (8)
F14	0.0148 (9)	0.0357 (11)	0.0157 (9)	−0.0117 (8)	0.0045 (7)	−0.0126 (8)
F15	0.0185 (9)	0.0121 (8)	0.0287 (10)	−0.0039 (7)	−0.0116 (8)	0.0054 (7)
F16	0.0204 (9)	0.0194 (9)	0.0201 (9)	−0.0074 (7)	−0.0132 (7)	0.0019 (7)
F17	0.0371 (11)	0.0283 (10)	0.0268 (11)	−0.0179 (9)	−0.0190 (9)	−0.0007 (8)
F18	0.0258 (10)	0.0351 (11)	0.0117 (9)	−0.0097 (8)	0.0002 (7)	−0.0009 (8)
F19	0.101 (2)	0.0400 (14)	0.0646 (18)	−0.0526 (15)	−0.0643 (17)	0.0329 (13)
F20	0.0454 (15)	0.083 (2)	0.0194 (12)	0.0165 (14)	0.0047 (10)	−0.0104 (13)
F21	0.118 (3)	0.0182 (16)	0.120 (4)	−0.0281 (19)	−0.108 (3)	0.0180 (19)

Geometric parameters (Å, º)

Ba1—F17^i	2.619 (2)	Zr1—F16	2.1153 (19)
Ba1—F18^i	2.649 (2)	Zr1—F14	2.119 (2)
Ba1—F15^ii	2.693 (2)	Zr1—F6	2.1407 (18)
Ba1—F1^ii	2.702 (2)	Zr2—F20	1.953 (3)
Ba1—F9	2.709 (2)	Zr2—F17	1.9878 (19)
Ba1—F13^iii	2.732 (2)	Zr2—F19	2.003 (2)
Ba1—F2	2.837 (2)	Zr2—F13	2.008 (2)
Ba1—F20^iv	2.898 (3)	Zr2—F21	2.0640 (8)
Ba1—F4	2.946 (2)	Zr2—F10^vii	2.127 (2)
Ba1—F11	3.002 (2)	Zr2—F16^v	2.201 (2)
Ba1—Zr1	4.150 (2)	Zr3—F15	1.924 (2)
Ba1—Zr4	4.2510 (18)	Zr3—F8	1.9641 (19)
Ba2—F8^v	2.607 (2)	Zr3—F14^viii	2.062 (2)
Ba2—F11	2.624 (2)	Zr3—F3	2.0807 (18)
Ba2—F19	2.632 (3)	Zr3—F5	2.0961 (12)
Ba2—F9^v	2.680 (2)	Zr3—F2	2.113 (2)
Ba2—F13^iii	2.755 (2)	Zr3—F7	2.1815 (18)
Ba2—F4	2.796 (2)	Zr3—Zr4	3.6382 (14)
Ba2—F7^vi	2.859 (2)	Zr4—F1	1.950 (2)
Ba2—F16^v	3.011 (2)	Zr4—F4	1.987 (2)
Ba2—F19^iii	3.026 (4)	Zr4—F6^vi	2.1257 (18)
Ba2—F17^iii	3.201 (3)	Zr4—F3^v	2.1284 (19)
Ba2—F6	3.306 (3)	Zr4—F12^vi	2.135 (2)
Ba2—Zr2^iii	3.826 (2)	Zr4—F12	2.1708 (19)
Zr1—F18	1.934 (2)	Zr4—F2	2.1737 (18)
Zr1—F11	1.995 (2)	Zr4—F7	2.231 (2)
Zr1—F9	2.0170 (19)	Zr4—Zr4^vi	3.635 (2)
Zr1—F10	2.079 (2)
F17^i—Ba1—F18^i	73.13 (8)	F11—Zr1—Ba2	26.54 (5)
F17^i—Ba1—F15^ii	135.63 (6)	F9—Zr1—Ba2	98.16 (7)
F18^i—Ba1—F15^ii	131.32 (7)	F10—Zr1—Ba2	108.30 (6)
F17^i—Ba1—F1^ii	71.89 (7)	F16—Zr1—Ba2	162.88 (5)
F18^i—Ba1—F1^ii	138.25 (7)	F14—Zr1—Ba2	120.37 (6)
F15^ii—Ba1—F1^ii	67.44 (7)	F6—Zr1—Ba2	49.88 (6)
F17^i—Ba1—F9	68.62 (7)	Ba2^ix—Zr1—Ba2	131.95 (3)
F18^i—Ba1—F9	71.27 (8)	Ba1—Zr1—Ba2	64.95 (4)
F15^ii—Ba1—F9	146.33 (6)	F20—Zr2—F17	109.03 (11)
F1^ii—Ba1—F9	114.90 (7)	F20—Zr2—F19	91.37 (15)
F17^i—Ba1—F13^iii	139.84 (6)	F17—Zr2—F19	73.99 (10)
F18^i—Ba1—F13^iii	68.62 (7)	F20—Zr2—F13	167.87 (10)
F15^ii—Ba1—F13^iii	68.91 (7)	F17—Zr2—F13	82.97 (9)
F1^ii—Ba1—F13^iii	134.26 (7)	F19—Zr2—F13	90.33 (12)
F9—Ba1—F13^iii	108.80 (7)	F20—Zr2—F21	85.59 (11)
F17^i—Ba1—F2	103.72 (7)	F17—Zr2—F21	144.01 (6)
F18^i—Ba1—F2	143.90 (6)	F19—Zr2—F21	140.13 (7)
F15^ii—Ba1—F2	76.60 (7)	F13—Zr2—F21	85.41 (7)
F1^ii—Ba1—F2	67.59 (7)	F20—Zr2—F10^vii	89.85 (11)
F9—Ba1—F2	74.21 (8)	F17—Zr2—F10^vii	74.63 (8)
F13^iii—Ba1—F2	114.23 (7)	F19—Zr2—F10^vii	147.17 (8)
F17^i—Ba1—F20^iv	68.87 (8)	F13—Zr2—F10^vii	95.21 (9)
F18^i—Ba1—F20^iv	67.95 (8)	F21—Zr2—F10^vii	72.66 (6)
F15^ii—Ba1—F20^iv	86.21 (8)	F20—Zr2—F16^v	88.22 (10)
F1^ii—Ba1—F20^iv	78.64 (8)	F17—Zr2—F16^v	140.32 (8)
F9—Ba1—F20^iv	127.45 (7)	F19—Zr2—F16^v	70.03 (9)
F13^iii—Ba1—F20^iv	85.62 (8)	F13—Zr2—F16^v	81.08 (8)
F2—Ba1—F20^iv	145.86 (7)	F21—Zr2—F16^v	70.14 (6)
F17^i—Ba1—F4	149.23 (6)	F10^vii—Zr2—F16^v	142.80 (7)
F18^i—Ba1—F4	115.83 (6)	F20—Zr2—Ba2^iii	141.83 (11)
F15^ii—Ba1—F4	62.44 (6)	F17—Zr2—Ba2^iii	56.73 (7)
F1^ii—Ba1—F4	105.89 (6)	F19—Zr2—Ba2^iii	51.73 (10)
F9—Ba1—F4	85.95 (7)	F13—Zr2—Ba2^iii	43.86 (6)
F13^iii—Ba1—F4	63.75 (6)	F21—Zr2—Ba2^iii	127.79 (3)
F2—Ba1—F4	50.74 (5)	F10^vii—Zr2—Ba2^iii	115.38 (6)
F20^iv—Ba1—F4	141.76 (7)	F16^v—Zr2—Ba2^iii	87.39 (6)
F17^i—Ba1—F11	112.33 (7)	F20—Zr2—Ba2	73.14 (10)
F18^i—Ba1—F11	62.22 (7)	F17—Zr2—Ba2	104.49 (7)
F15^ii—Ba1—F11	112.01 (6)	F19—Zr2—Ba2	31.77 (7)
F1^ii—Ba1—F11	155.07 (6)	F13—Zr2—Ba2	102.71 (7)
F9—Ba1—F11	50.85 (6)	F21—Zr2—Ba2	111.28 (4)
F13^iii—Ba1—F11	58.77 (7)	F10^vii—Zr2—Ba2	161.85 (6)
F2—Ba1—F11	87.79 (7)	F16^v—Zr2—Ba2	45.43 (6)
F20^iv—Ba1—F11	126.20 (8)	Ba2^iii—Zr2—Ba2	76.96 (4)
F4—Ba1—F11	57.22 (6)	F15—Zr3—F8	111.00 (10)
F17^i—Ba1—Zr1	90.53 (6)	F15—Zr3—F14^viii	94.11 (10)
F18^i—Ba1—Zr1	66.54 (7)	F8—Zr3—F14^viii	139.48 (8)
F15^ii—Ba1—Zr1	131.24 (5)	F15—Zr3—F3	86.50 (8)
F1^ii—Ba1—Zr1	135.09 (5)	F8—Zr3—F3	76.50 (9)
F9—Ba1—Zr1	24.30 (4)	F14^viii—Zr3—F3	73.80 (8)
F13^iii—Ba1—Zr1	85.34 (6)	F15—Zr3—F5	164.05 (6)
F2—Ba1—Zr1	77.67 (6)	F8—Zr3—F5	82.85 (8)
F20^iv—Ba1—Zr1	133.78 (6)	F14^viii—Zr3—F5	78.94 (8)
F4—Ba1—Zr1	69.14 (6)	F3—Zr3—F5	104.99 (6)
F11—Ba1—Zr1	26.72 (4)	F15—Zr3—F2	86.17 (9)
F17^i—Ba1—Zr4	130.96 (6)	F8—Zr3—F2	74.18 (8)
F18^i—Ba1—Zr4	136.93 (5)	F14^viii—Zr3—F2	141.09 (7)
F15^ii—Ba1—Zr4	61.47 (6)	F3—Zr3—F2	144.79 (7)
F1^ii—Ba1—Zr4	84.13 (5)	F5—Zr3—F2	90.32 (7)
F9—Ba1—Zr4	85.00 (7)	F15—Zr3—F7	84.37 (8)
F13^iii—Ba1—Zr4	86.89 (6)	F8—Zr3—F7	137.45 (8)
F2—Ba1—Zr4	27.50 (4)	F14^viii—Zr3—F7	73.95 (7)
F20^iv—Ba1—Zr4	147.33 (6)	F3—Zr3—F7	145.67 (7)
F4—Ba1—Zr4	24.44 (4)	F5—Zr3—F7	79.93 (6)
F11—Ba1—Zr4	74.86 (6)	F2—Zr3—F7	67.35 (7)
Zr1—Ba1—Zr4	77.00 (5)	F15—Zr3—Zr4	84.52 (7)
F8^v—Ba2—F11	130.75 (7)	F8—Zr3—Zr4	104.97 (7)
F8^v—Ba2—F19	157.91 (8)	F14^viii—Zr3—Zr4	108.77 (6)
F11—Ba2—F19	69.42 (8)	F3—Zr3—Zr4	170.80 (5)
F8^v—Ba2—F9^v	65.53 (7)	F5—Zr3—Zr4	84.20 (5)
F11—Ba2—F9^v	160.75 (6)	F2—Zr3—Zr4	32.44 (5)
F19—Ba2—F9^v	93.05 (9)	F7—Zr3—Zr4	34.92 (5)
F8^v—Ba2—F13^iii	89.04 (7)	F1—Zr4—F4	106.65 (9)
F11—Ba2—F13^iii	63.28 (6)	F1—Zr4—F6^vi	88.61 (9)
F19—Ba2—F13^iii	94.74 (8)	F4—Zr4—F6^vi	148.18 (7)
F9^v—Ba2—F13^iii	112.32 (7)	F1—Zr4—F3^v	77.81 (8)
F8^v—Ba2—F4	68.32 (7)	F4—Zr4—F3^v	78.87 (9)
F11—Ba2—F4	63.32 (7)	F6^vi—Zr4—F3^v	77.33 (8)
F19—Ba2—F4	132.73 (7)	F1—Zr4—F12^vi	145.14 (7)
F9^v—Ba2—F4	133.84 (6)	F4—Zr4—F12^vi	86.44 (9)
F13^iii—Ba2—F4	65.52 (6)	F6^vi—Zr4—F12^vi	96.82 (9)
F8^v—Ba2—F7^vi	88.68 (7)	F3^v—Zr4—F12^vi	136.99 (7)
F11—Ba2—F7^vi	96.85 (6)	F1—Zr4—F12	148.54 (7)
F19—Ba2—F7^vi	98.36 (9)	F4—Zr4—F12	78.18 (9)
F9^v—Ba2—F7^vi	93.45 (7)	F6^vi—Zr4—F12	74.77 (8)
F13^iii—Ba2—F7^vi	150.37 (5)	F3^v—Zr4—F12	72.62 (7)
F4—Ba2—F7^vi	86.28 (6)	F12^vi—Zr4—F12	64.84 (8)
F8^v—Ba2—F16^v	113.19 (6)	F1—Zr4—F2	77.66 (8)
F11—Ba2—F16^v	115.38 (7)	F4—Zr4—F2	73.01 (7)
F19—Ba2—F16^v	50.19 (6)	F6^vi—Zr4—F2	138.50 (7)
F9^v—Ba2—F16^v	52.35 (6)	F3^v—Zr4—F2	135.10 (7)
F13^iii—Ba2—F16^v	133.14 (6)	F12^vi—Zr4—F2	75.61 (8)
F4—Ba2—F16^v	160.18 (5)	F12—Zr4—F2	131.93 (7)
F7^vi—Ba2—F16^v	74.12 (6)	F1—Zr4—F7	79.17 (8)
F8^v—Ba2—F19^iii	106.58 (7)	F4—Zr4—F7	135.79 (7)
F11—Ba2—F19^iii	93.15 (7)	F6^vi—Zr4—F7	73.61 (8)
F19—Ba2—F19^iii	58.25 (11)	F3^v—Zr4—F7	143.07 (7)
F9^v—Ba2—F19^iii	70.11 (7)	F12^vi—Zr4—F7	69.59 (8)
F13^iii—Ba2—F19^iii	58.73 (7)	F12—Zr4—F7	119.64 (8)
F4—Ba2—F19^iii	124.15 (6)	F2—Zr4—F7	65.45 (7)
F7^vi—Ba2—F19^iii	149.08 (6)	F1—Zr4—Zr4^vi	172.48 (6)
F16^v—Ba2—F19^iii	75.15 (7)	F4—Zr4—Zr4^vi	80.86 (8)
F8^v—Ba2—F17^iii	62.38 (7)	F6^vi—Zr4—Zr4^vi	85.00 (7)
F11—Ba2—F17^iii	114.32 (6)	F3^v—Zr4—Zr4^vi	104.54 (6)
F19—Ba2—F17^iii	103.37 (10)	F12^vi—Zr4—Zr4^vi	32.72 (5)
F9^v—Ba2—F17^iii	60.67 (6)	F12—Zr4—Zr4^vi	32.11 (5)
F13^iii—Ba2—F17^iii	52.12 (6)	F2—Zr4—Zr4^vi	104.66 (6)
F4—Ba2—F17^iii	96.92 (7)	F7—Zr4—Zr4^vi	95.19 (7)
F7^vi—Ba2—F17^iii	146.63 (5)	F1—Zr4—Zr3	76.32 (7)
F16^v—Ba2—F17^iii	101.05 (7)	F4—Zr4—Zr3	103.32 (7)
F19^iii—Ba2—F17^iii	45.26 (7)	F6^vi—Zr4—Zr3	107.42 (7)
F8^v—Ba2—F6	116.86 (7)	F3^v—Zr4—Zr3	153.54 (5)
F11—Ba2—F6	47.45 (6)	F12^vi—Zr4—Zr3	69.18 (6)
F19—Ba2—F6	82.89 (10)	F12—Zr4—Zr3	133.83 (5)
F9^v—Ba2—F6	141.04 (5)	F2—Zr4—Zr3	31.43 (5)
F13^iii—Ba2—F6	106.64 (6)	F7—Zr4—Zr3	34.03 (5)
F4—Ba2—F6	64.74 (7)	Zr4^vi—Zr4—Zr3	101.82 (5)
F7^vi—Ba2—F6	49.47 (6)	F1—Zr4—Ba1	84.27 (7)
F16^v—Ba2—F6	99.21 (6)	F4—Zr4—Ba1	37.83 (5)
F19^iii—Ba2—F6	134.21 (7)	F6^vi—Zr4—Ba1	172.46 (5)
F17^iii—Ba2—F6	157.82 (5)	F3^v—Zr4—Ba1	103.48 (7)
F8^v—Ba2—Zr2^iii	89.37 (6)	F12^vi—Zr4—Ba1	87.67 (7)
F11—Ba2—Zr2^iii	85.03 (6)	F12—Zr4—Ba1	112.70 (7)
F19—Ba2—Zr2^iii	83.18 (8)	F2—Zr4—Ba1	37.05 (5)
F9^v—Ba2—Zr2^iii	85.02 (6)	F7—Zr4—Ba1	102.50 (6)
F13^iii—Ba2—Zr2^iii	30.33 (4)	Zr4^vi—Zr4—Ba1	101.92 (5)
F4—Ba2—Zr2^iii	93.73 (6)	Zr3—Zr4—Ba1	68.48 (5)
F7^vi—Ba2—Zr2^iii	177.90 (3)	Zr4—F1—Ba1^ii	151.29 (9)
F16^v—Ba2—Zr2^iii	105.96 (6)	Zr3—F2—Zr4	116.14 (8)
F19^iii—Ba2—Zr2^iii	31.31 (5)	Zr3—F2—Ba1	128.41 (8)
F17^iii—Ba2—Zr2^iii	31.28 (4)	Zr4—F2—Ba1	115.45 (7)
F6—Ba2—Zr2^iii	132.34 (4)	Zr3—F3—Zr4^ix	144.35 (9)
F18—Zr1—F11	82.17 (10)	Zr4—F4—Ba2	137.58 (8)
F18—Zr1—F9	111.95 (9)	Zr4—F4—Ba1	117.73 (8)
F11—Zr1—F9	75.88 (8)	Ba2—F4—Ba1	103.57 (6)
F18—Zr1—F10	80.64 (10)	Zr3^viii—F5—Zr3	180.0
F11—Zr1—F10	132.35 (8)	Zr4^vi—F6—Zr1	153.73 (9)
F9—Zr1—F10	151.48 (7)	Zr4^vi—F6—Ba2	102.48 (8)
F18—Zr1—F16	81.15 (9)	Zr1—F6—Ba2	100.45 (7)
F11—Zr1—F16	138.18 (8)	Zr3—F7—Zr4	111.06 (8)
F9—Zr1—F16	75.38 (8)	Zr3—F7—Ba2^vi	123.24 (7)
F10—Zr1—F16	81.83 (8)	Zr4—F7—Ba2^vi	114.69 (7)
F18—Zr1—F14	151.17 (8)	Zr3—F8—Ba2^ix	140.45 (10)
F11—Zr1—F14	126.33 (9)	Zr1—F9—Ba2^ix	120.57 (8)
F9—Zr1—F14	75.86 (9)	Zr1—F9—Ba1	122.14 (8)
F10—Zr1—F14	81.58 (9)	Ba2^ix—F9—Ba1	117.28 (7)
F16—Zr1—F14	73.98 (8)	Zr1—F10—Zr2^vii	151.46 (10)
F18—Zr1—F6	119.81 (8)	Zr1—F11—Ba2	133.61 (9)
F11—Zr1—F6	73.14 (8)	Zr1—F11—Ba1	110.68 (8)
F9—Zr1—F6	113.56 (8)	Ba2—F11—Ba1	106.45 (7)
F10—Zr1—F6	77.75 (8)	Zr4^vi—F12—Zr4	115.16 (8)
F16—Zr1—F6	147.24 (7)	Zr2—F13—Ba1^iii	142.23 (9)
F14—Zr1—F6	77.88 (7)	Zr2—F13—Ba2^iii	105.82 (8)
F18—Zr1—Ba2^ix	113.03 (7)	Ba1^iii—F13—Ba2^iii	110.61 (7)
F11—Zr1—Ba2^ix	110.04 (6)	Zr3^viii—F14—Zr1	163.48 (10)
F9—Zr1—Ba2^ix	34.32 (5)	Zr3—F15—Ba1^ii	146.22 (9)
F10—Zr1—Ba2^ix	117.60 (6)	Zr1—F16—Zr2^ix	152.08 (9)
F16—Zr1—Ba2^ix	45.38 (6)	Zr1—F16—Ba2^ix	104.61 (8)
F14—Zr1—Ba2^ix	57.26 (6)	Zr2^ix—F16—Ba2^ix	103.19 (7)
F6—Zr1—Ba2^ix	126.84 (6)	Zr2—F17—Ba1^i	154.41 (11)
F18—Zr1—Ba1	103.76 (8)	Zr2—F17—Ba2^iii	91.99 (8)
F11—Zr1—Ba1	42.60 (6)	Ba1^i—F17—Ba2^iii	104.07 (7)
F9—Zr1—Ba1	33.56 (5)	Zr1—F18—Ba1^i	164.53 (10)
F10—Zr1—Ba1	171.34 (5)	Zr2—F19—Ba2	124.61 (12)
F16—Zr1—Ba1	106.09 (7)	Zr2—F19—Ba2^iii	96.96 (11)
F14—Zr1—Ba1	97.05 (8)	Ba2—F19—Ba2^iii	121.75 (11)
F6—Zr1—Ba1	93.60 (7)	Zr2—F20—Ba1^x	138.53 (16)
Ba2^ix—Zr1—Ba1	67.88 (4)	Zr2^xi—F21—Zr2	180.0
F18—Zr1—Ba2	86.84 (8)

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