Unique octa­hedral rotation pattern in the oxygen-deficient Ruddlesden–Popper com­pound Gd₃Ba₂Fe₄O₁₂

A novel Ruddlesden–Popper-related com­pound, Gd₃Ba₂Fe₄O₁₂, was discovered and its crystal structure was determined via single-crystal X-ray diffraction. The structure has an ordered structure of octa­hedra and pyra­mids along the c axis. Gd₃Ba₂Fe₄O₁₂ belongs to the tetra­gonal system P4₂/ncm, with a = 5.59040 (10) Å and c = 35.1899 (10) Å. The A-site ions in the Ruddlesden–Popper structure, i.e. Gd³⁺ and Ba²⁺, exhibit an ordering along the c axis. The perfect oxygen deficiency is accommodated at the GdO layers in the proper Ruddlesden–Popper structure. Using the bond-valence-sum method, the Fe ions in the FeO₆ octa­hedra and FeO₅ pyra­mids represent valence states of +3 and +2.5, respectively, demonstrating a two-dimensional charge disproportionation. The corner-sharing FeO₆ octa­hedra and FeO₅ pyra­mids are tilted in opposite directions, with the neighbours around one axis of the simple perovskite configuration, which, using Glazer's notation, can be represented as a⁻b⁰c⁰/b⁰a⁻c⁰. In the perovskite blocks, the facing FeO₅ pyra­mids across the Gd layer rotate in the same sense, which is a unique rotation feature related to oxygen deficiency.

Computing details

Data collection: APEX3 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: JANA2006 (Petříček et al., 2014); molecular graphics: VESTA (Momma & Izumi, 2011).

Trigadolinium dibarium tetrairon dodecaoxide

Crystal data

Gd3Ba2Fe4O12	Dx = 7.017 Mg m^−3
Mr = 1161.8	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P42/ncm	Cell parameters from 146687 reflections
Hall symbol: P 4n 2ab -1n	θ = 2.3–45.3°
a = 5.5904 (1) Å	µ = 30.02 mm^−1
c = 35.1899 (10) Å	T = 298 K
V = 1099.77 (4) Å^3	Block, black
Z = 4	0.04 × 0.03 × 0.02 mm
F(000) = 2016

Data collection

Bruker D8 VENTURE CCD diffractometer	2513 independent reflections
Radiation source: X-ray tube	2229 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.061
φ and ω scans	θmax = 45.3°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2015)	h = −11→11
Tmin = 0.229, Tmax = 0.480	k = −11→11
146687 measured reflections	l = −70→70

Refinement

Refinement on F^2	0 constraints
R[F > 3σ(F)] = 0.015	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.049	(Δ/σ)max = 0.003
S = 1.48	Δρmax = 1.72 e Å^−3
2513 reflections	Δρmin = −1.34 e Å^−3
68 parameters	Extinction correction: B–C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 360 (30)

Special details

Refinement. XRD data were collected using a single-crystal X-ray diffractometer (D8 VENTURE, Bruker) equipped with Mo Kα X-rays (50 kV and 1 mA).

The lattice constants were determined using the SAINT program (Bruker, 2015) and multi-scan absorption correction was conducted using the SADABS program (Bruker, 2015). The initial structure model was calculated using the SUPERFLIP program based on the charge-flipping algorithm (Palatinus et al., 2007). Crystal structure analyses were conducted using the JANA2006 program package (Petříček et al., 2014) and the crystal structure was visualised using the VESTA program (Momma et al., 2011). The crystal data, data collection, and structure refinement details are summarized in Table 1.

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

	x	y	z	Uiso*/Ueq
Gd1	0.25	0.25	0.75	0.00762 (3)
Gd2	0.272654 (13)	0.772654 (13)	0.037920 (2)	0.00537 (2)
Ba1	0.255580 (14)	0.755580 (14)	0.142722 (3)	0.00721 (2)
Fe1	0.24541 (3)	0.74541 (3)	0.584357 (10)	0.00497 (4)
Fe2	0.25220 (3)	0.75220 (3)	0.802715 (9)	0.00733 (6)
O1	0	0.5	0.07211 (5)	0.0077 (3)
O2	0	0.5	0.21041 (6)	0.0102 (3)
O3	0	0.5	0.29300 (6)	0.0110 (3)
O4	0	0.5	0.41348 (5)	0.0065 (3)
O5	0	0	0.20858 (4)	0.0108 (3)
O6	0	0	0.42154 (4)	0.0074 (3)
O7	0.19523 (19)	0.69523 (19)	0.97705 (4)	0.0097 (2)
O8	0.26671 (19)	0.76671 (19)	0.85911 (5)	0.0087 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Gd1	0.00888 (4)	0.00888 (4)	0.00510 (6)	−0.00008 (3)	−0.00022 (2)	0.00022 (2)
Gd2	0.00650 (3)	0.00650 (3)	0.00312 (4)	0.00007 (2)	−0.000159 (15)	−0.000159 (15)
Ba1	0.00766 (4)	0.00766 (4)	0.00629 (6)	−0.00011 (2)	0.000332 (18)	0.000332 (18)
Fe1	0.00476 (6)	0.00476 (6)	0.00540 (10)	0.00001 (5)	−0.00014 (5)	−0.00014 (5)
Fe2	0.00620 (8)	0.00620 (8)	0.00958 (13)	−0.00003 (6)	0.00034 (5)	0.00034 (5)
O1	0.0062 (4)	0.0062 (4)	0.0106 (7)	0.0016 (5)	0	0
O2	0.0097 (4)	0.0097 (4)	0.0111 (7)	−0.0002 (5)	0	0
O3	0.0108 (5)	0.0108 (5)	0.0114 (8)	0.0008 (5)	0	0
O4	0.0069 (4)	0.0069 (4)	0.0057 (6)	0.0008 (5)	0	0
O5	0.0100 (5)	0.0095 (5)	0.0130 (7)	−0.0001 (4)	0	0
O6	0.0067 (5)	0.0067 (5)	0.0088 (5)	−0.0009 (3)	0	0
O7	0.0124 (3)	0.0124 (3)	0.0043 (4)	0.0000 (4)	−0.0012 (3)	−0.0012 (3)
O8	0.0102 (3)	0.0102 (3)	0.0056 (5)	−0.0006 (3)	0.0005 (3)	0.0005 (3)

Geometric parameters (Å, º)

Gd1—Ba1^i	3.7754 (2)	Ba1—Ba1^xxiv	4.0412 (1)
Gd1—Ba1^ii	3.7754 (2)	Ba1—Ba1^xxv	3.9540 (1)
Gd1—Fe2^iii	3.3445 (3)	Ba1—Ba1^iv	3.9540 (1)
Gd1—Fe2^iv	3.3445 (3)	Ba1—Ba1^xi	3.8648 (1)
Gd1—Fe2^v	3.3445 (3)	Ba1—Fe1^xvi	3.4735 (3)
Gd1—Fe2^vi	3.3445 (3)	Ba1—Fe1^xvii	3.4647 (3)
Gd1—O2^vii	2.4181 (11)	Ba1—Fe1^xviii	3.4735 (3)
Gd1—O2^ii	2.4181 (11)	Ba1—Fe1^xix	3.4647 (3)
Gd1—O3^vii	2.4893 (12)	Ba1—Fe2^ii	3.4070 (3)
Gd1—O3^ii	2.4893 (12)	Ba1—Fe2^viii	3.3759 (3)
Gd1—O5^vii	2.4558 (9)	Ba1—Fe2^xxvi	3.4070 (3)
Gd1—O5^viii	2.4558 (9)	Ba1—Fe2^xxiii	3.3759 (3)
Gd1—O5^ix	2.4558 (9)	Ba1—O3^xx	2.9748 (15)
Gd1—O5^x	2.4558 (9)	Ba1—O4^xx	2.7651 (12)
Gd2—Gd2^xi	3.5948 (1)	Ba1—O6^xx	3.0038 (11)
Gd2—Gd2^xii	3.8730 (2)	Ba1—O6^xxi	3.0038 (11)
Gd2—Gd2^xiii	3.8730 (2)	Ba1—O8^ii	2.7366 (11)
Gd2—Gd2^xiv	3.8730 (2)	Ba1—O8^viii	2.8609 (11)
Gd2—Gd2^xv	3.8730 (2)	Ba1—O8^xxvi	2.7366 (11)
Gd2—Ba1	3.6904 (2)	Ba1—O8^xxiii	2.8609 (11)
Gd2—Fe1^xvi	3.3289 (3)	Fe1—O1^vii	1.9875 (4)
Gd2—Fe1^xvii	3.1548 (3)	Fe1—O4^viii	2.0143 (2)
Gd2—Fe1^xviii	3.3289 (3)	Fe1—O6^viii	1.9877 (2)
Gd2—Fe1^xix	3.1548 (3)	Fe1—O6^xxvii	1.9877 (2)
Gd2—O1	2.4686 (9)	Fe1—O7^vi	2.2113 (13)
Gd2—O4^xx	2.4810 (11)	Fe1—O8^vi	1.9916 (17)
Gd2—O6^xx	2.4441 (9)	Fe2—O2^viii	2.0128 (5)
Gd2—O6^xxi	2.4441 (9)	Fe2—O3^vii	2.0230 (4)
Gd2—O7^xxii	2.2277 (13)	Fe2—O5^viii	2.0161 (4)
Gd2—O7^viii	2.4270 (11)	Fe2—O5^xxvii	2.0161 (4)
Gd2—O7^xxiii	2.4270 (11)	Fe2—O8	1.9880 (17)
Ba1^i—Gd1—Ba1^ii	180	Fe1^xvi—Ba1—Fe2^xxiii	177.691 (6)
Ba1^i—Gd1—Fe2^iii	123.210 (5)	Fe1^xvi—Ba1—O3^xx	145.835 (5)
Ba1^i—Gd1—Fe2^iv	123.210 (5)	Fe1^xvi—Ba1—O4^xx	89.06 (2)
Ba1^i—Gd1—Fe2^v	56.790 (5)	Fe1^xvi—Ba1—O6^xx	34.791 (4)
Ba1^i—Gd1—Fe2^vi	56.790 (5)	Fe1^xvi—Ba1—O6^xxi	85.056 (16)
Ba1^i—Gd1—O2^vii	55.49 (4)	Fe1^xvi—Ba1—O8^ii	86.16 (3)
Ba1^i—Gd1—O2^ii	124.51 (4)	Fe1^xvi—Ba1—O8^viii	88.16 (3)
Ba1^i—Gd1—O3^vii	128.11 (4)	Fe1^xvi—Ba1—O8^xxvi	34.92 (3)
Ba1^i—Gd1—O3^ii	51.89 (4)	Fe1^xvi—Ba1—O8^xxiii	142.30 (3)
Ba1^i—Gd1—O5^vii	53.60 (3)	Fe1^xvii—Ba1—Fe1^xviii	69.478 (5)
Ba1^i—Gd1—O5^viii	126.40 (3)	Fe1^xvii—Ba1—Fe1^xix	71.036 (6)
Ba1^i—Gd1—O5^ix	126.40 (3)	Fe1^xvii—Ba1—Fe2^ii	109.318 (6)
Ba1^i—Gd1—O5^x	53.60 (3)	Fe1^xvii—Ba1—Fe2^viii	111.164 (6)
Ba1^ii—Gd1—Fe2^iii	56.790 (5)	Fe1^xvii—Ba1—Fe2^xxvi	177.350 (7)
Ba1^ii—Gd1—Fe2^iv	56.790 (5)	Fe1^xvii—Ba1—Fe2^xxiii	71.020 (7)
Ba1^ii—Gd1—Fe2^v	123.210 (5)	Fe1^xvii—Ba1—O3^xx	95.07 (2)
Ba1^ii—Gd1—Fe2^vi	123.210 (5)	Fe1^xvii—Ba1—O4^xx	35.532 (4)
Ba1^ii—Gd1—O2^vii	124.51 (4)	Fe1^xvii—Ba1—O6^xx	86.799 (17)
Ba1^ii—Gd1—O2^ii	55.49 (4)	Fe1^xvii—Ba1—O6^xxi	34.877 (4)
Ba1^ii—Gd1—O3^vii	51.89 (4)	Fe1^xvii—Ba1—O8^ii	90.36 (3)
Ba1^ii—Gd1—O3^ii	128.11 (4)	Fe1^xvii—Ba1—O8^viii	92.18 (3)
Ba1^ii—Gd1—O5^vii	126.40 (3)	Fe1^xvii—Ba1—O8^xxvi	142.13 (3)
Ba1^ii—Gd1—O5^viii	53.60 (3)	Fe1^xvii—Ba1—O8^xxiii	35.08 (3)
Ba1^ii—Gd1—O5^ix	53.60 (3)	Fe1^xviii—Ba1—Fe1^xix	107.363 (8)
Ba1^ii—Gd1—O5^x	126.40 (3)	Fe1^xviii—Ba1—Fe2^ii	70.552 (7)
Fe2^iii—Gd1—Fe2^iv	71.714 (5)	Fe1^xviii—Ba1—Fe2^viii	177.691 (6)
Fe2^iii—Gd1—Fe2^v	108.286 (5)	Fe1^xviii—Ba1—Fe2^xxvi	108.023 (6)
Fe2^iii—Gd1—Fe2^vi	180	Fe1^xviii—Ba1—Fe2^xxiii	109.839 (6)
Fe2^iii—Gd1—O2^vii	143.377 (8)	Fe1^xviii—Ba1—O3^xx	145.835 (5)
Fe2^iii—Gd1—O2^ii	36.623 (8)	Fe1^xviii—Ba1—O4^xx	89.06 (2)
Fe2^iii—Gd1—O3^vii	97.59 (3)	Fe1^xviii—Ba1—O6^xx	85.056 (16)
Fe2^iii—Gd1—O3^ii	82.41 (3)	Fe1^xviii—Ba1—O6^xxi	34.791 (4)
Fe2^iii—Gd1—O5^vii	143.190 (6)	Fe1^xviii—Ba1—O8^ii	34.92 (3)
Fe2^iii—Gd1—O5^viii	98.18 (2)	Fe1^xviii—Ba1—O8^viii	142.30 (3)
Fe2^iii—Gd1—O5^ix	36.810 (6)	Fe1^xviii—Ba1—O8^xxvi	86.16 (3)
Fe2^iii—Gd1—O5^x	81.82 (2)	Fe1^xviii—Ba1—O8^xxiii	88.16 (3)
Fe2^iv—Gd1—Fe2^v	180	Fe1^xix—Ba1—Fe2^ii	177.350 (7)
Fe2^iv—Gd1—Fe2^vi	108.286 (5)	Fe1^xix—Ba1—Fe2^viii	71.020 (7)
Fe2^iv—Gd1—O2^vii	143.377 (8)	Fe1^xix—Ba1—Fe2^xxvi	109.318 (6)
Fe2^iv—Gd1—O2^ii	36.623 (8)	Fe1^xix—Ba1—Fe2^xxiii	111.164 (6)
Fe2^iv—Gd1—O3^vii	97.59 (3)	Fe1^xix—Ba1—O3^xx	95.07 (2)
Fe2^iv—Gd1—O3^ii	82.41 (3)	Fe1^xix—Ba1—O4^xx	35.532 (4)
Fe2^iv—Gd1—O5^vii	81.82 (2)	Fe1^xix—Ba1—O6^xx	34.877 (4)
Fe2^iv—Gd1—O5^viii	36.810 (6)	Fe1^xix—Ba1—O6^xxi	86.799 (17)
Fe2^iv—Gd1—O5^ix	98.18 (2)	Fe1^xix—Ba1—O8^ii	142.13 (3)
Fe2^iv—Gd1—O5^x	143.190 (6)	Fe1^xix—Ba1—O8^viii	35.08 (3)
Fe2^v—Gd1—Fe2^vi	71.714 (5)	Fe1^xix—Ba1—O8^xxvi	90.36 (3)
Fe2^v—Gd1—O2^vii	36.623 (8)	Fe1^xix—Ba1—O8^xxiii	92.18 (3)
Fe2^v—Gd1—O2^ii	143.377 (8)	Fe2^ii—Ba1—Fe2^viii	111.013 (8)
Fe2^v—Gd1—O3^vii	82.41 (3)	Fe2^ii—Ba1—Fe2^xxvi	70.202 (5)
Fe2^v—Gd1—O3^ii	97.59 (3)	Fe2^ii—Ba1—Fe2^xxiii	71.296 (5)
Fe2^v—Gd1—O5^vii	98.18 (2)	Fe2^ii—Ba1—O3^xx	87.52 (2)
Fe2^v—Gd1—O5^viii	143.190 (6)	Fe2^ii—Ba1—O4^xx	144.843 (5)
Fe2^v—Gd1—O5^ix	81.82 (2)	Fe2^ii—Ba1—O6^xx	142.556 (5)
Fe2^v—Gd1—O5^x	36.810 (6)	Fe2^ii—Ba1—O6^xxi	92.133 (16)
Fe2^vi—Gd1—O2^vii	36.623 (8)	Fe2^ii—Ba1—O8^ii	35.69 (3)
Fe2^vi—Gd1—O2^ii	143.377 (8)	Fe2^ii—Ba1—O8^viii	146.84 (3)
Fe2^vi—Gd1—O3^vii	82.41 (3)	Fe2^ii—Ba1—O8^xxvi	87.88 (3)
Fe2^vi—Gd1—O3^ii	97.59 (3)	Fe2^ii—Ba1—O8^xxiii	89.40 (3)
Fe2^vi—Gd1—O5^vii	36.810 (6)	Fe2^viii—Ba1—Fe2^xxvi	71.296 (5)
Fe2^vi—Gd1—O5^viii	81.82 (2)	Fe2^viii—Ba1—Fe2^xxiii	72.405 (6)
Fe2^vi—Gd1—O5^ix	143.190 (6)	Fe2^viii—Ba1—O3^xx	36.462 (5)
Fe2^vi—Gd1—O5^x	98.18 (2)	Fe2^viii—Ba1—O4^xx	90.39 (2)
O2^vii—Gd1—O2^ii	180	Fe2^viii—Ba1—O6^xx	92.750 (16)
O2^vii—Gd1—O3^vii	72.62 (5)	Fe2^viii—Ba1—O6^xxi	145.614 (5)
O2^vii—Gd1—O3^ii	107.38 (5)	Fe2^viii—Ba1—O8^ii	146.53 (3)
O2^vii—Gd1—O5^vii	70.00 (2)	Fe2^viii—Ba1—O8^viii	35.99 (3)
O2^vii—Gd1—O5^viii	110.00 (2)	Fe2^viii—Ba1—O8^xxvi	92.18 (3)
O2^vii—Gd1—O5^ix	110.00 (2)	Fe2^viii—Ba1—O8^xxiii	93.53 (3)
O2^vii—Gd1—O5^x	70.00 (2)	Fe2^xxvi—Ba1—Fe2^xxiii	111.013 (8)
O2^ii—Gd1—O3^vii	107.38 (5)	Fe2^xxvi—Ba1—O3^xx	87.52 (2)
O2^ii—Gd1—O3^ii	72.62 (5)	Fe2^xxvi—Ba1—O4^xx	144.843 (5)
O2^ii—Gd1—O5^vii	110.00 (2)	Fe2^xxvi—Ba1—O6^xx	92.133 (16)
O2^ii—Gd1—O5^viii	70.00 (2)	Fe2^xxvi—Ba1—O6^xxi	142.556 (5)
O2^ii—Gd1—O5^ix	70.00 (2)	Fe2^xxvi—Ba1—O8^ii	87.88 (3)
O2^ii—Gd1—O5^x	110.00 (2)	Fe2^xxvi—Ba1—O8^viii	89.40 (3)
O3^vii—Gd1—O3^ii	180	Fe2^xxvi—Ba1—O8^xxvi	35.69 (3)
O3^vii—Gd1—O5^vii	111.15 (2)	Fe2^xxvi—Ba1—O8^xxiii	146.84 (3)
O3^vii—Gd1—O5^viii	68.85 (2)	Fe2^xxiii—Ba1—O3^xx	36.462 (5)
O3^vii—Gd1—O5^ix	68.85 (2)	Fe2^xxiii—Ba1—O4^xx	90.39 (2)
O3^vii—Gd1—O5^x	111.15 (2)	Fe2^xxiii—Ba1—O6^xx	145.614 (5)
O3^ii—Gd1—O5^vii	68.85 (2)	Fe2^xxiii—Ba1—O6^xxi	92.750 (16)
O3^ii—Gd1—O5^viii	111.15 (2)	Fe2^xxiii—Ba1—O8^ii	92.18 (3)
O3^ii—Gd1—O5^ix	111.15 (2)	Fe2^xxiii—Ba1—O8^viii	93.53 (3)
O3^ii—Gd1—O5^x	68.85 (2)	Fe2^xxiii—Ba1—O8^xxvi	146.53 (3)
O5^vii—Gd1—O5^viii	72.81 (4)	Fe2^xxiii—Ba1—O8^xxiii	35.99 (3)
O5^vii—Gd1—O5^ix	180	O3^xx—Ba1—O4^xx	95.16 (3)
O5^vii—Gd1—O5^x	107.19 (4)	O3^xx—Ba1—O6^xx	125.588 (19)
O5^viii—Gd1—O5^ix	107.19 (4)	O3^xx—Ba1—O6^xxi	125.588 (19)
O5^viii—Gd1—O5^x	180	O3^xx—Ba1—O8^ii	119.84 (4)
O5^ix—Gd1—O5^x	72.81 (4)	O3^xx—Ba1—O8^viii	65.07 (3)
Gd2^xi—Gd2—Gd2^xii	123.820 (3)	O3^xx—Ba1—O8^xxvi	119.84 (4)
Gd2^xi—Gd2—Gd2^xiii	62.349 (2)	O3^xx—Ba1—O8^xxiii	65.07 (3)
Gd2^xi—Gd2—Gd2^xiv	123.820 (3)	O4^xx—Ba1—O6^xx	58.112 (19)
Gd2^xi—Gd2—Gd2^xv	62.349 (2)	O4^xx—Ba1—O6^xxi	58.112 (19)
Gd2^xi—Gd2—Ba1	92.096 (2)	O4^xx—Ba1—O8^ii	119.94 (3)
Gd2^xi—Gd2—Fe1^xvi	130.357 (5)	O4^xx—Ba1—O8^viii	60.78 (3)
Gd2^xi—Gd2—Fe1^xvii	55.268 (4)	O4^xx—Ba1—O8^xxvi	119.94 (3)
Gd2^xi—Gd2—Fe1^xviii	130.357 (5)	O4^xx—Ba1—O8^xxiii	60.78 (3)
Gd2^xi—Gd2—Fe1^xix	55.268 (4)	O6^xx—Ba1—O6^xxi	82.29 (3)
Gd2^xi—Gd2—O1	150.83 (4)	O6^xx—Ba1—O8^ii	114.51 (3)
Gd2^xi—Gd2—O4^xx	43.57 (3)	O6^xx—Ba1—O8^viii	60.52 (3)
Gd2^xi—Gd2—O6^xx	94.202 (3)	O6^xx—Ba1—O8^xxvi	61.83 (3)
Gd2^xi—Gd2—O6^xxi	94.202 (3)	O6^xx—Ba1—O8^xxiii	118.55 (3)
Gd2^xi—Gd2—O7^xxii	105.95 (3)	O6^xxi—Ba1—O8^ii	61.83 (3)
Gd2^xi—Gd2—O7^viii	42.22 (2)	O6^xxi—Ba1—O8^viii	118.55 (3)
Gd2^xi—Gd2—O7^xxiii	42.22 (2)	O6^xxi—Ba1—O8^xxvi	114.51 (3)
Gd2^xii—Gd2—Gd2^xiii	92.394 (3)	O6^xxi—Ba1—O8^xxiii	60.52 (3)
Gd2^xii—Gd2—Gd2^xiv	55.303 (2)	O8^ii—Ba1—O8^viii	174.25 (3)
Gd2^xii—Gd2—Gd2^xv	61.651 (2)	O8^ii—Ba1—O8^xxvi	84.75 (3)
Gd2^xii—Gd2—Ba1	131.933 (3)	O8^ii—Ba1—O8^xxiii	90.08 (3)
Gd2^xii—Gd2—Fe1^xvi	104.379 (5)	O8^viii—Ba1—O8^xxvi	90.08 (3)
Gd2^xii—Gd2—Fe1^xvii	112.206 (5)	O8^viii—Ba1—O8^xxiii	94.96 (3)
Gd2^xii—Gd2—Fe1^xviii	72.984 (6)	O8^xxvi—Ba1—O8^xxiii	174.25 (3)
Gd2^xii—Gd2—Fe1^xix	165.965 (6)	Gd2^vii—Fe1—Gd2^xxviii	119.113 (11)
Gd2^xii—Gd2—O1	81.36 (3)	Gd2^vii—Fe1—Gd2^i	80.715 (6)
Gd2^xii—Gd2—O4^xx	151.428 (7)	Gd2^vii—Fe1—Gd2^xxix	75.443 (6)
Gd2^xii—Gd2—O6^xx	137.451 (14)	Gd2^vii—Fe1—Ba1^vii	65.671 (4)
Gd2^xii—Gd2—O6^xxi	89.20 (2)	Gd2^vii—Fe1—Ba1^xxviii	172.211 (10)
Gd2^xii—Gd2—O7^xxii	35.36 (3)	Gd2^vii—Fe1—Ba1^i	109.962 (5)
Gd2^xii—Gd2—O7^viii	123.90 (3)	Gd2^vii—Fe1—Ba1^xxix	105.571 (5)
Gd2^xii—Gd2—O7^xxiii	88.14 (3)	Gd2^vii—Fe1—O1^vii	47.51 (2)
Gd2^xiii—Gd2—Gd2^xiv	61.651 (2)	Gd2^vii—Fe1—O4^viii	126.94 (3)
Gd2^xiii—Gd2—Gd2^xv	67.639 (2)	Gd2^vii—Fe1—O6^viii	127.10 (3)
Gd2^xiii—Gd2—Ba1	134.878 (3)	Gd2^vii—Fe1—O6^xxvii	46.80 (3)
Gd2^xiii—Gd2—Fe1^xvi	108.324 (5)	Gd2^vii—Fe1—O7^vi	69.15 (3)
Gd2^xiii—Gd2—Fe1^xvii	116.592 (5)	Gd2^vii—Fe1—O8^vi	117.53 (3)
Gd2^xiii—Gd2—Fe1^xviii	164.405 (6)	Gd2^xxviii—Fe1—Gd2^i	75.443 (6)
Gd2^xiii—Gd2—Fe1^xix	74.776 (6)	Gd2^xxviii—Fe1—Gd2^xxix	69.465 (6)
Gd2^xiii—Gd2—O1	137.82 (2)	Gd2^xxviii—Fe1—Ba1^vii	173.764 (10)
Gd2^xiii—Gd2—O4^xx	97.98 (2)	Gd2^xxviii—Fe1—Ba1^xxviii	67.581 (4)
Gd2^xiii—Gd2—O6^xx	89.20 (2)	Gd2^xxviii—Fe1—Ba1^i	109.343 (6)
Gd2^xiii—Gd2—O6^xxi	152.411 (13)	Gd2^xxviii—Fe1—Ba1^xxix	104.724 (5)
Gd2^xiii—Gd2—O7^xxii	57.65 (3)	Gd2^xxviii—Fe1—O1^vii	120.70 (4)
Gd2^xiii—Gd2—O7^viii	32.09 (3)	Gd2^xxviii—Fe1—O4^viii	51.83 (3)
Gd2^xiii—Gd2—O7^xxiii	81.99 (3)	Gd2^xxviii—Fe1—O6^viii	50.78 (3)
Gd2^xiv—Gd2—Gd2^xv	92.394 (3)	Gd2^xxviii—Fe1—O6^xxvii	120.05 (3)
Gd2^xiv—Gd2—Ba1	131.933 (3)	Gd2^xxviii—Fe1—O7^vi	50.09 (3)
Gd2^xiv—Gd2—Fe1^xvi	72.984 (6)	Gd2^xxviii—Fe1—O8^vi	123.24 (3)
Gd2^xiv—Gd2—Fe1^xvii	165.965 (6)	Gd2^i—Fe1—Gd2^xxix	119.113 (11)
Gd2^xiv—Gd2—Fe1^xviii	104.379 (5)	Gd2^i—Fe1—Ba1^vii	109.962 (5)
Gd2^xiv—Gd2—Fe1^xix	112.206 (5)	Gd2^i—Fe1—Ba1^xxviii	105.571 (5)
Gd2^xiv—Gd2—O1	81.36 (3)	Gd2^i—Fe1—Ba1^i	65.671 (4)
Gd2^xiv—Gd2—O4^xx	151.428 (7)	Gd2^i—Fe1—Ba1^xxix	172.211 (10)
Gd2^xiv—Gd2—O6^xx	89.20 (2)	Gd2^i—Fe1—O1^vii	47.51 (2)
Gd2^xiv—Gd2—O6^xxi	137.451 (14)	Gd2^i—Fe1—O4^viii	126.94 (3)
Gd2^xiv—Gd2—O7^xxii	35.36 (3)	Gd2^i—Fe1—O6^viii	46.80 (3)
Gd2^xiv—Gd2—O7^viii	88.14 (3)	Gd2^i—Fe1—O6^xxvii	127.10 (3)
Gd2^xiv—Gd2—O7^xxiii	123.90 (3)	Gd2^i—Fe1—O7^vi	69.15 (3)
Gd2^xv—Gd2—Ba1	134.878 (3)	Gd2^i—Fe1—O8^vi	117.53 (3)
Gd2^xv—Gd2—Fe1^xvi	164.405 (6)	Gd2^xxix—Fe1—Ba1^vii	109.343 (6)
Gd2^xv—Gd2—Fe1^xvii	74.776 (6)	Gd2^xxix—Fe1—Ba1^xxviii	104.724 (5)
Gd2^xv—Gd2—Fe1^xviii	108.324 (5)	Gd2^xxix—Fe1—Ba1^i	173.764 (10)
Gd2^xv—Gd2—Fe1^xix	116.592 (5)	Gd2^xxix—Fe1—Ba1^xxix	67.581 (4)
Gd2^xv—Gd2—O1	137.82 (2)	Gd2^xxix—Fe1—O1^vii	120.70 (4)
Gd2^xv—Gd2—O4^xx	97.98 (2)	Gd2^xxix—Fe1—O4^viii	51.83 (3)
Gd2^xv—Gd2—O6^xx	152.411 (13)	Gd2^xxix—Fe1—O6^viii	120.05 (3)
Gd2^xv—Gd2—O6^xxi	89.20 (2)	Gd2^xxix—Fe1—O6^xxvii	50.78 (3)
Gd2^xv—Gd2—O7^xxii	57.65 (3)	Gd2^xxix—Fe1—O7^vi	50.09 (3)
Gd2^xv—Gd2—O7^viii	81.99 (3)	Gd2^xxix—Fe1—O8^vi	123.24 (3)
Gd2^xv—Gd2—O7^xxiii	32.09 (3)	Ba1^vii—Fe1—Ba1^xxviii	107.363 (10)
Ba1—Gd2—Fe1^xvi	59.053 (6)	Ba1^vii—Fe1—Ba1^i	71.143 (6)
Ba1—Gd2—Fe1^xvii	60.212 (6)	Ba1^vii—Fe1—Ba1^xxix	69.484 (6)
Ba1—Gd2—Fe1^xviii	59.053 (6)	Ba1^vii—Fe1—O1^vii	65.35 (4)
Ba1—Gd2—Fe1^xix	60.212 (6)	Ba1^vii—Fe1—O4^viii	122.40 (4)
Ba1—Gd2—O1	58.74 (4)	Ba1^vii—Fe1—O6^viii	130.57 (3)
Ba1—Gd2—O4^xx	48.52 (3)	Ba1^vii—Fe1—O6^xxvii	59.57 (3)
Ba1—Gd2—O6^xx	54.13 (3)	Ba1^vii—Fe1—O7^vi	134.14 (3)
Ba1—Gd2—O6^xxi	54.13 (3)	Ba1^vii—Fe1—O8^vi	51.87 (3)
Ba1—Gd2—O7^xxii	161.95 (3)	Ba1^xxviii—Fe1—Ba1^i	69.484 (6)
Ba1—Gd2—O7^viii	104.12 (3)	Ba1^xxviii—Fe1—Ba1^xxix	67.799 (6)
Ba1—Gd2—O7^xxiii	104.12 (3)	Ba1^xxviii—Fe1—O1^vii	134.08 (3)
Fe1^xvi—Gd2—Fe1^xvii	119.113 (8)	Ba1^xxviii—Fe1—O4^viii	52.92 (3)
Fe1^xvi—Gd2—Fe1^xviii	71.301 (5)	Ba1^xxviii—Fe1—O6^viii	59.78 (3)
Fe1^xvi—Gd2—Fe1^xix	75.096 (6)	Ba1^xxviii—Fe1—O6^xxvii	127.29 (3)
Fe1^xvi—Gd2—O1	36.420 (8)	Ba1^xxviii—Fe1—O7^vi	117.13 (3)
Fe1^xvi—Gd2—O4^xx	97.51 (2)	Ba1^xxviii—Fe1—O8^vi	55.66 (3)
Fe1^xvi—Gd2—O6^xx	36.361 (4)	Ba1^i—Fe1—Ba1^xxix	107.363 (10)
Fe1^xvi—Gd2—O6^xxi	97.90 (2)	Ba1^i—Fe1—O1^vii	65.35 (4)
Fe1^xvi—Gd2—O7^xxii	107.10 (3)	Ba1^i—Fe1—O4^viii	122.40 (4)
Fe1^xvi—Gd2—O7^viii	102.44 (3)	Ba1^i—Fe1—O6^viii	59.57 (3)
Fe1^xvi—Gd2—O7^xxiii	163.09 (3)	Ba1^i—Fe1—O6^xxvii	130.57 (3)
Fe1^xvii—Gd2—Fe1^xviii	75.096 (6)	Ba1^i—Fe1—O7^vi	134.14 (3)
Fe1^xvii—Gd2—Fe1^xix	79.290 (6)	Ba1^i—Fe1—O8^vi	51.87 (3)
Fe1^xvii—Gd2—O1	104.19 (3)	Ba1^xxix—Fe1—O1^vii	134.08 (3)
Fe1^xvii—Gd2—O4^xx	39.663 (4)	Ba1^xxix—Fe1—O4^viii	52.92 (3)
Fe1^xvii—Gd2—O6^xx	104.80 (2)	Ba1^xxix—Fe1—O6^viii	127.29 (3)
Fe1^xvii—Gd2—O6^xxi	39.055 (5)	Ba1^xxix—Fe1—O6^xxvii	59.78 (3)
Fe1^xvii—Gd2—O7^xxii	130.89 (3)	Ba1^xxix—Fe1—O7^vi	117.13 (3)
Fe1^xvii—Gd2—O7^viii	95.52 (3)	Ba1^xxix—Fe1—O8^vi	55.66 (3)
Fe1^xvii—Gd2—O7^xxiii	44.34 (3)	O1^vii—Fe1—O4^viii	169.64 (7)
Fe1^xviii—Gd2—Fe1^xix	119.113 (8)	O1^vii—Fe1—O6^viii	89.724 (13)
Fe1^xviii—Gd2—O1	36.420 (8)	O1^vii—Fe1—O6^xxvii	89.724 (13)
Fe1^xviii—Gd2—O4^xx	97.51 (2)	O1^vii—Fe1—O7^vi	89.73 (6)
Fe1^xviii—Gd2—O6^xx	97.90 (2)	O1^vii—Fe1—O8^vi	99.77 (6)
Fe1^xviii—Gd2—O6^xxi	36.361 (4)	O4^viii—Fe1—O6^viii	89.179 (9)
Fe1^xviii—Gd2—O7^xxii	107.10 (3)	O4^viii—Fe1—O6^xxvii	89.179 (9)
Fe1^xviii—Gd2—O7^viii	163.09 (3)	O4^viii—Fe1—O7^vi	79.91 (6)
Fe1^xviii—Gd2—O7^xxiii	102.44 (3)	O4^viii—Fe1—O8^vi	90.59 (6)
Fe1^xix—Gd2—O1	104.19 (3)	O6^viii—Fe1—O6^xxvii	167.82 (6)
Fe1^xix—Gd2—O4^xx	39.663 (4)	O6^viii—Fe1—O7^vi	83.92 (5)
Fe1^xix—Gd2—O6^xx	39.055 (5)	O6^viii—Fe1—O8^vi	96.04 (5)
Fe1^xix—Gd2—O6^xxi	104.80 (2)	O6^xxvii—Fe1—O7^vi	83.92 (5)
Fe1^xix—Gd2—O7^xxii	130.89 (3)	O6^xxvii—Fe1—O8^vi	96.04 (5)
Fe1^xix—Gd2—O7^viii	44.34 (3)	O7^vi—Fe1—O8^vi	170.50 (4)
Fe1^xix—Gd2—O7^xxiii	95.52 (3)	Gd1^xxx—Fe2—Gd1^iv	72.452 (5)
O1—Gd2—O4^xx	107.26 (5)	Gd1^xxx—Fe2—Ba1^ii	178.635 (8)
O1—Gd2—O6^xx	69.61 (2)	Gd1^xxx—Fe2—Ba1^viii	67.992 (4)
O1—Gd2—O6^xxi	69.61 (2)	Gd1^xxx—Fe2—Ba1^xxvi	108.854 (5)
O1—Gd2—O7^xxii	103.22 (5)	Gd1^xxx—Fe2—Ba1^xxiii	109.041 (5)
O1—Gd2—O7^viii	138.80 (3)	Gd1^xxx—Fe2—O2^viii	45.78 (3)
O1—Gd2—O7^xxiii	138.80 (3)	Gd1^xxx—Fe2—O3^vii	118.92 (4)
O4^xx—Gd2—O6^xx	69.56 (2)	Gd1^xxx—Fe2—O5^viii	118.36 (3)
O4^xx—Gd2—O6^xxi	69.56 (2)	Gd1^xxx—Fe2—O5^xxvii	46.87 (3)
O4^xx—Gd2—O7^xxii	149.52 (4)	Gd1^xxx—Fe2—O8	121.33 (3)
O4^xx—Gd2—O7^viii	67.24 (4)	Gd1^iv—Fe2—Ba1^ii	108.854 (5)
O4^xx—Gd2—O7^xxiii	67.24 (4)	Gd1^iv—Fe2—Ba1^viii	109.041 (5)
O6^xx—Gd2—O6^xxi	107.94 (4)	Gd1^iv—Fe2—Ba1^xxvi	178.635 (8)
O6^xx—Gd2—O7^xxii	122.75 (4)	Gd1^iv—Fe2—Ba1^xxiii	67.992 (4)
O6^xx—Gd2—O7^viii	70.53 (3)	Gd1^iv—Fe2—O2^viii	45.78 (3)
O6^xx—Gd2—O7^xxiii	134.05 (3)	Gd1^iv—Fe2—O3^vii	118.92 (4)
O6^xxi—Gd2—O7^xxii	122.75 (4)	Gd1^iv—Fe2—O5^viii	46.87 (3)
O6^xxi—Gd2—O7^viii	134.05 (3)	Gd1^iv—Fe2—O5^xxvii	118.36 (3)
O6^xxi—Gd2—O7^xxiii	70.53 (3)	Gd1^iv—Fe2—O8	121.33 (3)
O7^xxii—Gd2—O7^viii	89.70 (4)	Ba1^ii—Fe2—Ba1^viii	111.013 (9)
O7^xxii—Gd2—O7^xxiii	89.70 (4)	Ba1^ii—Fe2—Ba1^xxvi	69.837 (5)
O7^viii—Gd2—O7^xxiii	78.98 (3)	Ba1^ii—Fe2—Ba1^xxiii	71.313 (6)
Gd1^xvi—Ba1—Gd2	178.573 (3)	Ba1^ii—Fe2—O2^viii	134.86 (3)
Gd1^xvi—Ba1—Ba1^xxiv	89.330 (2)	Ba1^ii—Fe2—O3^vii	60.92 (4)
Gd1^xvi—Ba1—Ba1^xxv	89.985 (2)	Ba1^ii—Fe2—O5^viii	62.99 (3)
Gd1^xvi—Ba1—Ba1^iv	89.985 (2)	Ba1^ii—Fe2—O5^xxvii	131.93 (3)
Gd1^xvi—Ba1—Ba1^xi	90.670 (3)	Ba1^ii—Fe2—O8	57.74 (3)
Gd1^xvi—Ba1—Fe1^xvi	125.764 (6)	Ba1^viii—Fe2—Ba1^xxvi	71.313 (6)
Gd1^xvi—Ba1—Fe1^xvii	126.818 (6)	Ba1^viii—Fe2—Ba1^xxiii	72.752 (6)
Gd1^xvi—Ba1—Fe1^xviii	125.764 (6)	Ba1^viii—Fe2—O2^viii	64.51 (4)
Gd1^xvi—Ba1—Fe1^xix	126.818 (6)	Ba1^viii—Fe2—O3^vii	131.45 (4)
Gd1^xvi—Ba1—Fe2^ii	55.218 (5)	Ba1^viii—Fe2—O5^viii	134.23 (3)
Gd1^xvi—Ba1—Fe2^viii	55.803 (5)	Ba1^viii—Fe2—O5^xxvii	62.27 (3)
Gd1^xvi—Ba1—Fe2^xxvi	55.218 (5)	Ba1^viii—Fe2—O8	53.43 (3)
Gd1^xvi—Ba1—Fe2^xxiii	55.803 (5)	Ba1^xxvi—Fe2—Ba1^xxiii	111.013 (9)
Gd1^xvi—Ba1—O3^xx	41.18 (3)	Ba1^xxvi—Fe2—O2^viii	134.86 (3)
Gd1^xvi—Ba1—O4^xx	136.34 (2)	Ba1^xxvi—Fe2—O3^vii	60.92 (4)
Gd1^xvi—Ba1—O6^xx	138.821 (19)	Ba1^xxvi—Fe2—O5^viii	131.93 (3)
Gd1^xvi—Ba1—O6^xxi	138.821 (19)	Ba1^xxvi—Fe2—O5^xxvii	62.99 (3)
Gd1^xvi—Ba1—O8^ii	90.86 (3)	Ba1^xxvi—Fe2—O8	57.74 (3)
Gd1^xvi—Ba1—O8^viii	91.75 (3)	Ba1^xxiii—Fe2—O2^viii	64.51 (4)
Gd1^xvi—Ba1—O8^xxvi	90.86 (3)	Ba1^xxiii—Fe2—O3^vii	131.45 (4)
Gd1^xvi—Ba1—O8^xxiii	91.75 (3)	Ba1^xxiii—Fe2—O5^viii	62.27 (3)
Gd2—Ba1—Ba1^xxiv	92.096 (3)	Ba1^xxiii—Fe2—O5^xxvii	134.23 (3)
Gd2—Ba1—Ba1^xxv	90.047 (3)	Ba1^xxiii—Fe2—O8	53.43 (3)
Gd2—Ba1—Ba1^iv	90.047 (3)	O2^viii—Fe2—O3^vii	157.01 (8)
Gd2—Ba1—Ba1^xi	87.904 (3)	O2^viii—Fe2—O5^viii	87.889 (16)
Gd2—Ba1—Fe1^xvi	55.277 (5)	O2^viii—Fe2—O5^xxvii	87.889 (16)
Gd2—Ba1—Fe1^xvii	52.207 (5)	O2^viii—Fe2—O8	99.96 (6)
Gd2—Ba1—Fe1^xviii	55.277 (5)	O3^vii—Fe2—O5^viii	87.604 (15)
Gd2—Ba1—Fe1^xix	52.207 (5)	O3^vii—Fe2—O5^xxvii	87.604 (15)
Gd2—Ba1—Fe2^ii	125.795 (6)	O3^vii—Fe2—O8	103.03 (6)
Gd2—Ba1—Fe2^viii	123.192 (6)	O5^viii—Fe2—O5^xxvii	157.24 (6)
Gd2—Ba1—Fe2^xxvi	125.795 (6)	O5^viii—Fe2—O8	101.38 (5)
Gd2—Ba1—Fe2^xxiii	123.192 (6)	O5^xxvii—Fe2—O8	101.38 (5)
Gd2—Ba1—O3^xx	137.39 (3)	Gd2—O1—Gd2^xxiv	121.67 (7)
Gd2—Ba1—O4^xx	42.24 (2)	Gd2—O1—Fe1^xvi	96.067 (19)
Gd2—Ba1—O6^xx	41.250 (19)	Gd2—O1—Fe1^xviii	96.067 (19)
Gd2—Ba1—O6^xxi	41.250 (19)	Gd2^xxiv—O1—Fe1^xvi	96.067 (19)
Gd2—Ba1—O8^ii	90.20 (3)	Gd2^xxiv—O1—Fe1^xviii	96.067 (19)
Gd2—Ba1—O8^viii	87.29 (3)	Fe1^xvi—O1—Fe1^xviii	154.95 (10)
Gd2—Ba1—O8^xxvi	90.20 (3)	Gd1^xvi—O2—Gd1^xviii	109.64 (8)
Gd2—Ba1—O8^xxiii	87.29 (3)	Gd1^xvi—O2—Fe2^ii	97.60 (2)
Ba1^xxiv—Ba1—Ba1^xxv	88.721 (3)	Gd1^xvi—O2—Fe2^xxvi	97.60 (2)
Ba1^xxiv—Ba1—Ba1^iv	88.721 (3)	Gd1^xviii—O2—Fe2^ii	97.60 (2)
Ba1^xxiv—Ba1—Ba1^xi	180	Gd1^xviii—O2—Fe2^xxvi	97.60 (2)
Ba1^xxiv—Ba1—Fe1^xvi	54.429 (4)	Fe2^ii—O2—Fe2^xxvi	153.47 (11)
Ba1^xxiv—Ba1—Fe1^xvii	123.900 (5)	Gd1^xvi—O3—Gd1^xviii	105.12 (7)
Ba1^xxiv—Ba1—Fe1^xviii	54.429 (4)	Gd1^xvi—O3—Ba1^xxxi	167.95 (6)
Ba1^xxiv—Ba1—Fe1^xix	123.900 (5)	Gd1^xvi—O3—Ba1^xxxii	86.930 (12)
Ba1^xxiv—Ba1—Fe2^ii	53.624 (4)	Gd1^xvi—O3—Fe2^xvi	95.89 (3)
Ba1^xxiv—Ba1—Fe2^viii	124.919 (5)	Gd1^xvi—O3—Fe2^xviii	95.89 (3)
Ba1^xxiv—Ba1—Fe2^xxvi	53.624 (4)	Gd1^xviii—O3—Ba1^xxxi	86.930 (12)
Ba1^xxiv—Ba1—Fe2^xxiii	124.919 (5)	Gd1^xviii—O3—Ba1^xxxii	167.95 (6)
Ba1^xxiv—Ba1—O3^xx	130.51 (3)	Gd1^xviii—O3—Fe2^xvi	95.89 (3)
Ba1^xxiv—Ba1—O4^xx	134.33 (2)	Gd1^xviii—O3—Fe2^xviii	95.89 (3)
Ba1^xxiv—Ba1—O6^xx	89.158 (3)	Ba1^xxxi—O3—Ba1^xxxii	81.02 (5)
Ba1^xxiv—Ba1—O6^xxi	89.158 (3)	Ba1^xxxi—O3—Fe2^xvi	82.62 (5)
Ba1^xxiv—Ba1—O8^ii	42.41 (2)	Ba1^xxxi—O3—Fe2^xviii	82.62 (5)
Ba1^xxiv—Ba1—O8^viii	132.49 (2)	Ba1^xxxii—O3—Fe2^xvi	82.62 (5)
Ba1^xxiv—Ba1—O8^xxvi	42.41 (2)	Ba1^xxxii—O3—Fe2^xviii	82.62 (5)
Ba1^xxiv—Ba1—O8^xxiii	132.49 (2)	Fe2^xvi—O3—Fe2^xviii	160.55 (11)
Ba1^xxv—Ba1—Ba1^iv	177.443 (3)	Gd2^xxxi—O4—Gd2^xxxii	92.85 (6)
Ba1^xxv—Ba1—Ba1^xi	91.279 (3)	Gd2^xxxi—O4—Ba1^xxxi	89.241 (5)
Ba1^xxv—Ba1—Fe1^xvi	55.152 (4)	Gd2^xxxi—O4—Ba1^xxxii	177.91 (5)
Ba1^xxv—Ba1—Fe1^xvii	126.389 (5)	Gd2^xxxi—O4—Fe1^ii	88.51 (3)
Ba1^xxv—Ba1—Fe1^xviii	123.055 (5)	Gd2^xxxi—O4—Fe1^xxvi	88.51 (3)
Ba1^xxv—Ba1—Fe1^xix	55.363 (4)	Gd2^xxxii—O4—Ba1^xxxi	177.91 (5)
Ba1^xxv—Ba1—Fe2^ii	124.169 (5)	Gd2^xxxii—O4—Ba1^xxxii	89.241 (5)
Ba1^xxv—Ba1—Fe2^viii	54.710 (4)	Gd2^xxxii—O4—Fe1^ii	88.51 (3)
Ba1^xxv—Ba1—Fe2^xxvi	53.977 (4)	Gd2^xxxii—O4—Fe1^xxvi	88.51 (3)
Ba1^xxv—Ba1—Fe2^xxiii	127.104 (5)	Ba1^xxxi—O4—Ba1^xxxii	88.67 (5)
Ba1^xxv—Ba1—O3^xx	90.831 (3)	Ba1^xxxi—O4—Fe1^ii	91.55 (3)
Ba1^xxv—Ba1—O4^xx	90.894 (3)	Ba1^xxxi—O4—Fe1^xxvi	91.55 (3)
Ba1^xxv—Ba1—O6^xx	48.840 (19)	Ba1^xxxii—O4—Fe1^ii	91.55 (3)
Ba1^xxv—Ba1—O6^xxi	131.110 (19)	Ba1^xxxii—O4—Fe1^xxvi	91.55 (3)
Ba1^xxv—Ba1—O8^ii	131.10 (2)	Fe1^ii—O4—Fe1^xxvi	175.67 (10)
Ba1^xxv—Ba1—O8^viii	43.80 (2)	Gd1^xxxiii—O5—Gd1^xviii	107.19 (6)
Ba1^xxv—Ba1—O8^xxvi	46.35 (2)	Gd1^xxxiii—O5—Fe2^ii	97.12 (2)
Ba1^xxv—Ba1—O8^xxiii	138.76 (2)	Gd1^xxxiii—O5—Fe2^xxxiv	96.32 (2)
Ba1^iv—Ba1—Ba1^xi	91.279 (3)	Gd1^xviii—O5—Fe2^ii	96.32 (2)
Ba1^iv—Ba1—Fe1^xvi	123.055 (5)	Gd1^xviii—O5—Fe2^xxxiv	97.12 (2)
Ba1^iv—Ba1—Fe1^xvii	55.363 (4)	Fe2^ii—O5—Fe2^xxxiv	157.26 (9)
Ba1^iv—Ba1—Fe1^xviii	55.152 (4)	Gd2^xxxi—O6—Gd2^xxxv	108.59 (6)
Ba1^iv—Ba1—Fe1^xix	126.389 (5)	Gd2^xxxi—O6—Ba1^xxxi	84.619 (10)
Ba1^iv—Ba1—Fe2^ii	53.977 (4)	Gd2^xxxi—O6—Ba1^xxxv	166.56 (5)
Ba1^iv—Ba1—Fe2^viii	127.104 (5)	Gd2^xxxi—O6—Fe1^ii	90.17 (2)
Ba1^iv—Ba1—Fe2^xxvi	124.169 (5)	Gd2^xxxi—O6—Fe1^xxxiv	96.84 (2)
Ba1^iv—Ba1—Fe2^xxiii	54.710 (4)	Gd2^xxxv—O6—Ba1^xxxi	166.56 (5)
Ba1^iv—Ba1—O3^xx	90.831 (3)	Gd2^xxxv—O6—Ba1^xxxv	84.619 (10)
Ba1^iv—Ba1—O4^xx	90.894 (3)	Gd2^xxxv—O6—Fe1^ii	96.84 (2)
Ba1^iv—Ba1—O6^xx	131.110 (19)	Gd2^xxxv—O6—Fe1^xxxiv	90.17 (2)
Ba1^iv—Ba1—O6^xxi	48.840 (19)	Ba1^xxxi—O6—Ba1^xxxv	82.32 (4)
Ba1^iv—Ba1—O8^ii	46.35 (2)	Ba1^xxxi—O6—Fe1^ii	85.34 (3)
Ba1^iv—Ba1—O8^viii	138.76 (2)	Ba1^xxxi—O6—Fe1^xxxiv	85.64 (3)
Ba1^iv—Ba1—O8^xxvi	131.10 (2)	Ba1^xxxv—O6—Fe1^ii	85.64 (3)
Ba1^iv—Ba1—O8^xxiii	43.80 (2)	Ba1^xxxv—O6—Fe1^xxxiv	85.34 (3)
Ba1^xi—Ba1—Fe1^xvi	125.571 (5)	Fe1^ii—O6—Fe1^xxxiv	168.01 (9)
Ba1^xi—Ba1—Fe1^xvii	56.100 (4)	Gd2^xxxvi—O7—Gd2^ii	112.55 (5)
Ba1^xi—Ba1—Fe1^xviii	125.571 (5)	Gd2^xxxvi—O7—Gd2^xxvi	112.55 (5)
Ba1^xi—Ba1—Fe1^xix	56.100 (4)	Gd2^xxxvi—O7—Fe1^vi	151.80 (5)
Ba1^xi—Ba1—Fe2^ii	126.376 (5)	Gd2^ii—O7—Gd2^xxvi	95.56 (4)
Ba1^xi—Ba1—Fe2^viii	55.081 (4)	Gd2^ii—O7—Fe1^vi	85.58 (4)
Ba1^xi—Ba1—Fe2^xxvi	126.376 (5)	Gd2^xxvi—O7—Fe1^vi	85.58 (4)
Ba1^xi—Ba1—Fe2^xxiii	55.081 (4)	Ba1^ii—O8—Ba1^viii	174.25 (5)
Ba1^xi—Ba1—O3^xx	49.49 (3)	Ba1^ii—O8—Ba1^xxvi	84.98 (3)
Ba1^xi—Ba1—O4^xx	45.67 (2)	Ba1^ii—O8—Ba1^xxiii	89.86 (3)
Ba1^xi—Ba1—O6^xx	90.842 (3)	Ba1^ii—O8—Fe1^vi	89.26 (4)
Ba1^xi—Ba1—O6^xxi	90.842 (3)	Ba1^ii—O8—Fe2	86.27 (4)
Ba1^xi—Ba1—O8^ii	137.59 (2)	Ba1^viii—O8—Ba1^xxvi	89.86 (3)
Ba1^xi—Ba1—O8^viii	47.51 (2)	Ba1^viii—O8—Ba1^xxiii	95.19 (3)
Ba1^xi—Ba1—O8^xxvi	137.59 (2)	Ba1^viii—O8—Fe1^vi	93.21 (5)
Ba1^xi—Ba1—O8^xxiii	47.51 (2)	Ba1^viii—O8—Fe2	90.88 (5)
Fe1^xvi—Ba1—Fe1^xvii	107.363 (8)	Ba1^xxvi—O8—Ba1^xxiii	174.25 (5)
Fe1^xvi—Ba1—Fe1^xviii	67.912 (5)	Ba1^xxvi—O8—Fe1^vi	89.26 (4)
Fe1^xvi—Ba1—Fe1^xix	69.478 (5)	Ba1^xxvi—O8—Fe2	86.27 (4)
Fe1^xvi—Ba1—Fe2^ii	108.023 (6)	Ba1^xxiii—O8—Fe1^vi	93.21 (5)
Fe1^xvi—Ba1—Fe2^viii	109.839 (6)	Ba1^xxiii—O8—Fe2	90.88 (5)
Fe1^xvi—Ba1—Fe2^xxvi	70.552 (7)	Fe1^vi—O8—Fe2	173.93 (6)

Symmetry codes: (i) y−1/2, −x+1/2, z+1/2; (ii) −x+1/2, y−1/2, −z+1; (iii) x, y−1, z; (iv) −x+1, −y+1, z; (v) y−1, x, −z+3/2; (vi) −y+1, −x+1, −z+3/2; (vii) −y+1/2, x+1/2, z+1/2; (viii) −x+1/2, y+1/2, −z+1; (ix) y, −x, −z+1; (x) x, −y, z+1/2; (xi) −x+1, −y+2, z; (xii) −x+1/2, y−1/2, −z; (xiii) −x+1/2, y+1/2, −z; (xiv) x−1/2, −y+3/2, −z; (xv) x+1/2, −y+3/2, −z; (xvi) −y+1/2, x+1/2, z−1/2; (xvii) −y+3/2, x+1/2, z−1/2; (xviii) y−1/2, −x+1/2, z−1/2; (xix) y−1/2, −x+3/2, z−1/2; (xx) y, x+1, −z+1/2; (xxi) −x+1/2, −y+1/2, −z+1/2; (xxii) x, y, z−1; (xxiii) x+1/2, −y+3/2, −z+1; (xxiv) −x, −y+1, z; (xxv) −x, −y+2, z; (xxvi) x−1/2, −y+3/2, −z+1; (xxvii) y, −x+1, −z+1; (xxviii) −y+3/2, x+1/2, z+1/2; (xxix) y−1/2, −x+3/2, z+1/2; (xxx) x, y+1, z; (xxxi) y−1, x, −z+1/2; (xxxii) −y+1, −x+1, −z+1/2; (xxxiii) −y+1/2, x−1/2, z−1/2; (xxxiv) x−1/2, −y+1/2, −z+1; (xxxv) −y+1, −x, −z+1/2; (xxxvi) x, y, z+1.