Structure of RbFeO₂, refined from a reticular pseudomerohedrally twinned crystal with six domains

RbFeO₂, rubidium oxoferrate, crystallizes as an orthorhombic structure. The crystals under investigation were composed of six individuals representing reticular pseudomerohedral twins with a pseudocubic twin lattice of index 4 because of the approximate equations a(8)^1/2 = b(2)^1/2 = c. The compound is isostructural with KFeO₂ (KGaO₂ type of structure) and is composed of [FeO_4/2]^- corner-sharing tetrahedra, forming a three-dimensional cristobalite-like network, with Rb⁺ ions occupying its interstices.

Computing details

Data collection: APEX Suite (Bruker AXS); cell refinement: SAINT32 (Bruker AXS); data reduction: SAINT32 (Bruker AXS); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 2005); software used to prepare material for publication: CIFTAB.

rubidium iron dioxide

Crystal data

FeO2·Rb	F(000) = 1264
Mr = 173.32	Dx = 4.267 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 9582 reflections
a = 5.7568 (7) Å	θ = 3.5–36.3°
b = 11.5136 (13) Å	µ = 23.21 mm^−1
c = 16.2827 (18) Å	T = 298 K
V = 1079.2 (2) Å^3	Block, black
Z = 16	0.25 × 0.20 × 0.20 mm

Data collection

SMART APEX II, Bruker AXS diffractometer	14009 independent reflections
Radiation source: fine-focus sealed tube	8087 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ωscans	θmax = 37.3°, θmin = 2.5°
Absorption correction: multi-scan TWINABS (G. Sheldrick 2007)	h = 0→9
Tmin = 0.005, Tmax = 0.011	k = 0→19
89193 measured reflections	l = 0→27

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.053	Secondary atom site location: difference Fourier map
wR(F^2) = 0.126	w = 1/[σ^2(Fo^2) + (0.0154P)^2 + 5.2299P] where P = (Fo^2 + 2Fc^2)/3
S = 1.17	(Δ/σ)max = 0.002
14009 reflections	Δρmax = 1.70 e Å^−3
78 parameters	Δρmin = −1.86 e Å^−3

Special details

Experimental. due to the multiple twinned crystal no numerical absorption is possible

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

Refinement. Refinement as a sixfold twin with the twinning matrices T1=1 0 0 / 0 1 0/ 0 0 1; T2=0 1/2 0 / 2 0 0 / 0 0 1; T3=1/2 - 1/4 - 1/4 / -1 1/2 - 1/2 / 2 1 0; T4=1/2 - 1/4 1/4 / -1 1/2 1/2 / -2 - 1 0; T5=1/2 1/4 1/4 / 1 1/2 - 1/2 / -2 1 0; T6=1/2 1/4 - 1/4 / 1 1/2 1/2 / 2 - 1 0; Respective volume fractions are t1=0.1728 (6); t2=0.1970 (6); t3=0.1565 (6); t4=0.1472 (6); t5=0.1966 (6); t6=0.1299 (6). 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 > σ(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
Rb1	0.75227 (7)	0.00989 (4)	0.06235 (3)	0.02215 (8)
Rb2	0.29890 (7)	0.25920 (3)	0.31403 (3)	0.02196 (8)
Fe1	0.25374 (6)	0.00565 (4)	0.18853 (4)	0.00900 (7)
Fe2	0.78355 (8)	0.25956 (4)	0.43671 (4)	0.01021 (8)
O1	0.3035 (7)	0.1540 (3)	0.1481 (2)	0.0320 (7)
O2	0.1761 (5)	0.1004 (2)	0.60649 (17)	0.0215 (5)
O3	0.0764 (4)	0.2144 (3)	0.98160 (19)	0.0279 (7)
O4	0.9464 (4)	0.9829 (3)	0.22187 (18)	0.0229 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Rb1	0.02054 (17)	0.0244 (2)	0.0215 (2)	−0.00155 (12)	−0.00129 (13)	0.00514 (16)
Rb2	0.02064 (16)	0.02243 (17)	0.02281 (18)	0.00071 (13)	−0.00151 (16)	−0.00330 (15)
Fe1	0.00632 (18)	0.0103 (2)	0.0104 (2)	−0.00011 (12)	−0.0010 (2)	0.00111 (15)
Fe2	0.00976 (17)	0.0101 (2)	0.0108 (2)	0.00007 (15)	0.00079 (17)	0.00023 (17)
O1	0.0516 (19)	0.0182 (13)	0.0262 (15)	−0.0023 (14)	−0.0013 (16)	0.0087 (12)
O2	0.0201 (13)	0.0202 (12)	0.0242 (14)	−0.0057 (10)	−0.0037 (12)	0.0094 (10)
O3	0.0140 (12)	0.0390 (16)	0.0306 (15)	0.0062 (11)	−0.0115 (12)	−0.0180 (13)
O4	0.0073 (11)	0.0429 (16)	0.0185 (15)	−0.0022 (11)	0.0036 (10)	−0.0026 (12)

Geometric parameters (Å, º)

Rb1—O4^i	2.845 (3)	Fe1—Rb1^xviii	4.0890 (10)
Rb1—O3^ii	2.855 (3)	Fe2—O1^iv	1.843 (3)
Rb1—O2^iii	2.865 (3)	Fe2—O3^xix	1.861 (3)
Rb1—O2^iv	2.973 (3)	Fe2—O3^xx	1.862 (3)
Rb1—O3^v	3.279 (3)	Fe2—O2^vii	1.865 (2)
Rb1—Fe2^vi	3.3562 (7)	Fe2—Rb1^xxi	3.3562 (7)
Rb1—O1	3.373 (4)	Fe2—Rb2^xxii	3.5765 (7)
Rb1—O3^vii	3.408 (3)	Fe2—Rb1^xxiii	3.7218 (7)
Rb1—Rb1^viii	3.5085 (10)	Fe2—Rb1^xxiv	3.9304 (7)
Rb1—Rb2^iv	3.5161 (7)	Fe2—Rb1^iv	3.9426 (8)
Rb1—Fe1	3.5299 (8)	Fe2—Rb2^vii	4.0654 (10)
Rb1—Rb2^ix	3.5312 (7)	Fe2—Rb2^iv	4.0836 (10)
Rb2—O1	2.961 (3)	O1—Fe2^x	1.843 (3)
Rb2—O4^ix	2.995 (3)	O1—Rb2^iv	3.159 (4)
Rb2—O2^vii	3.000 (3)	O1—Rb2^x	3.207 (4)
Rb2—O3^vi	3.030 (3)	O2—Fe1^xxv	1.854 (3)
Rb2—O1^x	3.159 (4)	O2—Fe2^xxvi	1.865 (2)
Rb2—O1^iv	3.207 (4)	O2—Rb1^xxv	2.865 (3)
Rb2—O4^xi	3.321 (3)	O2—Rb1^x	2.973 (3)
Rb2—O4^xii	3.345 (3)	O2—Rb2^xxvi	3.000 (3)
Rb2—Fe2	3.4313 (7)	O2—Rb1^xxiii	3.600 (3)
Rb2—Fe1^xiii	3.5099 (7)	O3—Fe2^xxvii	1.861 (3)
Rb2—Rb1^x	3.5162 (7)	O3—Fe2^xxviii	1.862 (3)
Rb2—Rb1^xiv	3.5312 (7)	O3—Rb1^ii	2.855 (3)
Fe1—O4^xii	1.851 (3)	O3—Rb2^xxi	3.030 (3)
Fe1—O1	1.853 (3)	O3—Rb1^xxix	3.279 (3)
Fe1—O2^iii	1.854 (3)	O3—Rb1^xxvi	3.408 (3)
Fe1—O4^xv	1.869 (2)	O4—Fe1^xxx	1.851 (3)
Fe1—Rb2^xvi	3.5100 (7)	O4—Fe1^xxxi	1.869 (2)
Fe1—Rb1^xvii	3.5437 (8)	O4—Rb1^xxxii	2.845 (3)
Fe1—Rb2^ix	3.8322 (6)	O4—Rb2^xiv	2.995 (3)
Fe1—Rb2^x	3.9217 (7)	O4—Rb2^xxxiii	3.321 (3)
Fe1—Rb1^x	4.0567 (10)	O4—Rb2^xxx	3.345 (3)
O4^i—Rb1—O3^ii	89.66 (8)	O2^iii—Fe1—Rb2^ix	50.07 (9)
O4^i—Rb1—O2^iii	93.47 (8)	O4^xv—Fe1—Rb2^ix	122.36 (10)
O3^ii—Rb1—O2^iii	87.68 (8)	Rb2^xvi—Fe1—Rb2^ix	57.708 (13)
O4^i—Rb1—O2^iv	160.18 (8)	Rb1—Fe1—Rb2^ix	57.147 (13)
O3^ii—Rb1—O2^iv	97.83 (8)	Rb1^xvii—Fe1—Rb2^ix	123.460 (19)
O2^iii—Rb1—O2^iv	105.09 (7)	Rb2—Fe1—Rb2^ix	124.216 (15)
O4^i—Rb1—O3^v	102.77 (7)	O4^xii—Fe1—Rb2^x	120.93 (10)
O3^ii—Rb1—O3^v	110.62 (7)	O1—Fe1—Rb2^x	54.07 (12)
O2^iii—Rb1—O3^v	155.29 (7)	O2^iii—Fe1—Rb2^x	128.90 (10)
O2^iv—Rb1—O3^v	57.41 (7)	O4^xv—Fe1—Rb2^x	58.38 (9)
O4^i—Rb1—Fe2^vi	128.46 (6)	Rb2^xvi—Fe1—Rb2^x	123.388 (15)
O3^ii—Rb1—Fe2^vi	122.95 (7)	Rb1—Fe1—Rb2^x	121.760 (18)
O2^iii—Rb1—Fe2^vi	123.34 (6)	Rb1^xvii—Fe1—Rb2^x	55.921 (14)
O2^iv—Rb1—Fe2^vi	33.58 (5)	Rb2—Fe1—Rb2^x	56.390 (13)
O3^v—Rb1—Fe2^vi	32.56 (5)	Rb2^ix—Fe1—Rb2^x	178.72 (3)
O4^i—Rb1—O1	88.67 (8)	O4^xii—Fe1—Rb1^x	38.28 (9)
O3^ii—Rb1—O1	144.41 (8)	O1—Fe1—Rb1^x	110.15 (10)
O2^iii—Rb1—O1	56.97 (8)	O2^iii—Fe1—Rb1^x	136.77 (9)
O2^iv—Rb1—O1	95.59 (8)	O4^xv—Fe1—Rb1^x	73.09 (9)
O3^v—Rb1—O1	104.40 (7)	Rb2^xvi—Fe1—Rb1^x	55.065 (13)
Fe2^vi—Rb1—O1	84.52 (5)	Rb1—Fe1—Rb1^x	125.700 (19)
O4^i—Rb1—O3^vii	114.23 (8)	Rb1^xvii—Fe1—Rb1^x	125.300 (19)
O3^ii—Rb1—O3^vii	153.18 (11)	Rb2—Fe1—Rb1^x	54.439 (13)
O2^iii—Rb1—O3^vii	102.11 (7)	Rb2^ix—Fe1—Rb1^x	91.214 (17)
O2^iv—Rb1—O3^vii	55.63 (7)	Rb2^x—Fe1—Rb1^x	90.016 (16)
O3^v—Rb1—O3^vii	54.28 (3)	O4^xii—Fe1—Rb1^xviii	141.82 (9)
Fe2^vi—Rb1—O3^vii	31.92 (5)	O1—Fe1—Rb1^xviii	71.75 (10)
O1—Rb1—O3^vii	53.21 (7)	O2^iii—Fe1—Rb1^xviii	41.70 (9)
O4^i—Rb1—Rb1^viii	101.65 (6)	O4^xv—Fe1—Rb1^xviii	106.03 (9)
O3^ii—Rb1—Rb1^viii	61.01 (6)	Rb2^xvi—Fe1—Rb1^xviii	123.062 (16)
O2^iii—Rb1—Rb1^viii	144.69 (6)	Rb1—Fe1—Rb1^xviii	54.972 (15)
O2^iv—Rb1—Rb1^viii	66.89 (6)	Rb1^xvii—Fe1—Rb1^xviii	54.162 (15)
O3^v—Rb1—Rb1^viii	49.61 (5)	Rb2—Fe1—Rb1^xviii	127.427 (16)
Fe2^vi—Rb1—Rb1^viii	69.816 (16)	Rb2^ix—Fe1—Rb1^xviii	87.846 (15)
O1—Rb1—Rb1^viii	153.40 (6)	Rb2^x—Fe1—Rb1^xviii	90.934 (15)
O3^vii—Rb1—Rb1^viii	100.40 (5)	Rb1^x—Fe1—Rb1^xviii	178.083 (13)
O4^i—Rb1—Rb2^iv	62.40 (6)	O1^iv—Fe2—O3^xix	113.02 (16)
O3^ii—Rb1—Rb2^iv	148.80 (6)	O1^iv—Fe2—O3^xx	110.13 (17)
O2^iii—Rb1—Rb2^iv	106.49 (5)	O3^xix—Fe2—O3^xx	110.17 (5)
O2^iv—Rb1—Rb2^iv	104.74 (5)	O1^iv—Fe2—O2^vii	107.95 (13)
O3^v—Rb1—Rb2^iv	66.42 (5)	O3^xix—Fe2—O2^vii	107.38 (13)
Fe2^vi—Rb1—Rb2^iv	72.492 (18)	O3^xx—Fe2—O2^vii	108.00 (14)
O1—Rb1—Rb2^iv	54.54 (6)	O1^iv—Fe2—Rb1^xxi	168.98 (10)
O3^vii—Rb1—Rb2^iv	51.86 (5)	O3^xix—Fe2—Rb1^xxi	75.59 (11)
Rb1^viii—Rb1—Rb2^iv	108.796 (19)	O3^xx—Fe2—Rb1^xxi	71.44 (11)
O4^i—Rb1—Fe1	77.67 (5)	O2^vii—Fe2—Rb1^xxi	61.85 (9)
O3^ii—Rb1—Fe1	114.48 (7)	O1^iv—Fe2—Rb2	67.28 (12)
O2^iii—Rb1—Fe1	31.59 (5)	O3^xix—Fe2—Rb2	83.95 (9)
O2^iv—Rb1—Fe1	115.03 (6)	O3^xx—Fe2—Rb2	164.79 (9)
O3^v—Rb1—Fe1	134.90 (5)	O2^vii—Fe2—Rb2	60.77 (10)
Fe2^vi—Rb1—Fe1	114.164 (18)	Rb1^xxi—Fe2—Rb2	108.189 (17)
O1—Rb1—Fe1	31.03 (5)	O1^iv—Fe2—Rb2^xxii	61.91 (12)
O3^vii—Rb1—Fe1	83.89 (5)	O3^xix—Fe2—Rb2^xxii	158.52 (9)
Rb1^viii—Rb1—Fe1	175.48 (2)	O3^xx—Fe2—Rb2^xxii	57.89 (10)
Rb2^iv—Rb1—Fe1	74.940 (14)	O2^vii—Fe2—Rb2^xxii	93.76 (9)
O4^i—Rb1—Rb2^ix	54.75 (6)	Rb1^xxi—Fe2—Rb2^xxii	112.697 (18)
O3^ii—Rb1—Rb2^ix	55.43 (7)	Rb2—Fe2—Rb2^xxii	110.45 (2)
O2^iii—Rb1—Rb2^ix	54.76 (6)	O1^iv—Fe2—Rb1^xxiii	82.28 (10)
O2^iv—Rb1—Rb2^ix	143.27 (5)	O3^xix—Fe2—Rb1^xxiii	48.58 (9)
O3^v—Rb1—Rb2^ix	149.64 (5)	O3^xx—Fe2—Rb1^xxiii	88.21 (9)
Fe2^vi—Rb1—Rb2^ix	176.784 (18)	O2^vii—Fe2—Rb1^xxiii	155.46 (9)
O1—Rb1—Rb2^ix	95.86 (5)	Rb1^xxi—Fe2—Rb1^xxiii	108.74 (2)
O3^vii—Rb1—Rb2^ix	148.90 (5)	Rb2—Fe2—Rb1^xxiii	105.899 (16)
Rb1^viii—Rb1—Rb2^ix	110.16 (2)	Rb2^xxii—Fe2—Rb1^xxiii	110.609 (16)
Rb2^iv—Rb1—Rb2^ix	110.33 (2)	O1^iv—Fe2—Rb1^xxiv	116.37 (12)
Fe1—Rb1—Rb2^ix	65.738 (13)	O3^xix—Fe2—Rb1^xxiv	129.65 (11)
O1—Rb2—O4^ix	100.25 (9)	O3^xx—Fe2—Rb1^xxiv	42.66 (9)
O1—Rb2—O2^vii	127.41 (9)	O2^vii—Fe2—Rb1^xxiv	65.99 (10)
O4^ix—Rb2—O2^vii	87.84 (7)	Rb1^xxi—Fe2—Rb1^xxiv	56.914 (17)
O1—Rb2—O3^vi	150.07 (9)	Rb2—Fe2—Rb1^xxiv	123.78 (2)
O4^ix—Rb2—O3^vi	83.68 (8)	Rb2^xxii—Fe2—Rb1^xxiv	55.879 (13)
O2^vii—Rb2—O3^vi	82.15 (7)	Rb1^xxiii—Fe2—Rb1^xxiv	130.30 (2)
O1—Rb2—O1^x	91.67 (10)	O1^iv—Fe2—Rb1^iv	58.64 (11)
O4^ix—Rb2—O1^x	86.68 (8)	O3^xix—Fe2—Rb1^iv	103.41 (9)
O2^vii—Rb2—O1^x	140.87 (8)	O3^xx—Fe2—Rb1^iv	59.76 (10)
O3^vi—Rb2—O1^x	58.74 (7)	O2^vii—Fe2—Rb1^iv	149.21 (9)
O1—Rb2—O1^iv	90.73 (10)	Rb1^xxi—Fe2—Rb1^iv	127.66 (2)
O4^ix—Rb2—O1^iv	142.14 (8)	Rb2—Fe2—Rb1^iv	123.909 (19)
O2^vii—Rb2—O1^iv	57.67 (7)	Rb2^xxii—Fe2—Rb1^iv	55.503 (12)
O3^vi—Rb2—O1^iv	104.35 (8)	Rb1^xxiii—Fe2—Rb1^iv	55.112 (16)
O1^x—Rb2—O1^iv	129.44 (10)	Rb1^xxiv—Fe2—Rb1^iv	93.976 (14)
O1—Rb2—O4^xi	84.32 (8)	O1^iv—Fe2—Rb2^vii	135.36 (10)
O4^ix—Rb2—O4^xi	56.86 (5)	O3^xix—Fe2—Rb2^vii	44.39 (10)
O2^vii—Rb2—O4^xi	57.16 (7)	O3^xx—Fe2—Rb2^vii	66.23 (9)
O3^vi—Rb2—O4^xi	121.04 (8)	O2^vii—Fe2—Rb2^vii	115.45 (9)
O1^x—Rb2—O4^xi	141.62 (8)	Rb1^xxi—Fe2—Rb2^vii	55.572 (13)
O1^iv—Rb2—O4^xi	88.85 (7)	Rb2—Fe2—Rb2^vii	126.782 (17)
O1—Rb2—O4^xii	56.57 (8)	Rb2^xxii—Fe2—Rb2^vii	122.647 (17)
O4^ix—Rb2—O4^xii	154.64 (9)	Rb1^xxiii—Fe2—Rb2^vii	53.711 (12)
O2^vii—Rb2—O4^xii	113.84 (7)	Rb1^xxiv—Fe2—Rb2^vii	91.161 (17)
O3^vi—Rb2—O4^xii	111.13 (8)	Rb1^iv—Fe2—Rb2^vii	86.702 (15)
O1^x—Rb2—O4^xii	84.18 (7)	O1^iv—Fe2—Rb2^iv	41.32 (10)
O1^iv—Rb2—O4^xii	56.24 (7)	O3^xix—Fe2—Rb2^iv	136.74 (10)
O4^xi—Rb2—O4^xii	123.13 (2)	O3^xx—Fe2—Rb2^iv	111.91 (10)
O1—Rb2—Fe2	121.63 (8)	O2^vii—Fe2—Rb2^iv	68.34 (9)
O4^ix—Rb2—Fe2	119.74 (6)	Rb1^xxi—Fe2—Rb2^iv	127.689 (18)
O2^vii—Rb2—Fe2	32.84 (5)	Rb2—Fe2—Rb2^iv	55.640 (11)
O3^vi—Rb2—Fe2	79.60 (5)	Rb2^xxii—Fe2—Rb2^iv	54.809 (10)
O1^x—Rb2—Fe2	128.38 (6)	Rb1^xxiii—Fe2—Rb2^iv	123.361 (17)
O1^iv—Rb2—Fe2	32.02 (5)	Rb1^xxiv—Fe2—Rb2^iv	89.424 (15)
O4^xi—Rb2—Fe2	84.44 (5)	Rb1^iv—Fe2—Rb2^iv	89.334 (14)
O4^xii—Rb2—Fe2	84.05 (5)	Rb2^vii—Fe2—Rb2^iv	176.023 (15)
O1—Rb2—Fe1^xiii	78.48 (6)	Fe2^x—O1—Fe1	149.8 (2)
O4^ix—Rb2—Fe1^xiii	31.83 (5)	Fe2^x—O1—Rb2	114.41 (13)
O2^vii—Rb2—Fe1^xiii	83.00 (5)	Fe1—O1—Rb2	92.96 (12)
O3^vi—Rb2—Fe1^xiii	113.99 (6)	Fe2^x—O1—Rb2^iv	87.11 (12)
O1^x—Rb2—Fe1^xiii	110.22 (6)	Fe1—O1—Rb2^iv	115.07 (15)
O1^iv—Rb2—Fe1^xiii	119.70 (6)	Rb2—O1—Rb2^iv	70.92 (8)
O4^xi—Rb2—Fe1^xiii	31.60 (4)	Fe2^x—O1—Rb2^x	80.71 (12)
O4^xii—Rb2—Fe1^xiii	133.57 (5)	Fe1—O1—Rb2^x	98.04 (14)
Fe2—Rb2—Fe1^xiii	114.089 (16)	Rb2—O1—Rb2^x	70.25 (7)
O1—Rb2—Rb1^x	100.89 (6)	Rb2^iv—O1—Rb2^x	129.44 (10)
O4^ix—Rb2—Rb1^x	141.05 (5)	Fe2^x—O1—Rb1	93.55 (12)
O2^vii—Rb2—Rb1^x	104.37 (5)	Fe1—O1—Rb1	79.17 (11)
O3^vi—Rb2—Rb1^x	62.24 (6)	Rb2—O1—Rb1	125.86 (12)
O1^x—Rb2—Rb1^x	60.42 (6)	Rb2^iv—O1—Rb1	65.04 (7)
O1^iv—Rb2—Rb1^x	69.56 (6)	Rb2^x—O1—Rb1	163.56 (12)
O4^xi—Rb2—Rb1^x	157.71 (5)	Fe1^xxv—O2—Fe2^xxvi	140.24 (17)
O4^xii—Rb2—Rb1^x	48.92 (5)	Fe1^xxv—O2—Rb1^xxv	94.38 (10)
Fe2—Rb2—Rb1^x	74.325 (14)	Fe2^xxvi—O2—Rb1^xxv	125.04 (13)
Fe1^xiii—Rb2—Rb1^x	170.640 (16)	Fe1^xxv—O2—Rb1^x	113.78 (12)
O1—Rb2—Rb1^xiv	148.79 (6)	Fe2^xxvi—O2—Rb1^x	84.57 (10)
O4^ix—Rb2—Rb1^xiv	50.88 (6)	Rb1^xxv—O2—Rb1^x	74.91 (7)
O2^vii—Rb2—Rb1^xiv	51.25 (5)	Fe1^xxv—O2—Rb2^xxvi	101.64 (11)
O3^vi—Rb2—Rb1^xiv	50.89 (6)	Fe2^xxvi—O2—Rb2^xxvi	86.39 (10)
O1^x—Rb2—Rb1^xiv	97.29 (6)	Rb1^xxv—O2—Rb2^xxvi	73.99 (7)
O1^iv—Rb2—Rb1^xiv	105.95 (5)	Rb1^x—O2—Rb2^xxvi	133.99 (10)
O4^xi—Rb2—Rb1^xiv	70.16 (5)	Fe1^xxv—O2—Rb1^xxiii	73.28 (9)
O4^xii—Rb2—Rb1^xiv	153.95 (5)	Fe2^xxvi—O2—Rb1^xxiii	85.78 (10)
Fe2—Rb2—Rb1^xiv	74.634 (15)	Rb1^xxv—O2—Rb1^xxiii	125.47 (9)
Fe1^xiii—Rb2—Rb1^xiv	70.359 (17)	Rb1^x—O2—Rb1^xxiii	63.69 (6)
Rb1^x—Rb2—Rb1^xiv	109.55 (2)	Rb2^xxvi—O2—Rb1^xxiii	159.67 (10)
O4^xii—Fe1—O1	108.54 (15)	Fe2^xxvii—O3—Fe2^xxviii	144.68 (16)
O4^xii—Fe1—O2^iii	110.10 (13)	Fe2^xxvii—O3—Rb1^ii	102.15 (11)
O1—Fe1—O2^iii	108.51 (13)	Fe2^xxviii—O3—Rb1^ii	111.12 (12)
O4^xii—Fe1—O4^xv	108.56 (7)	Fe2^xxvii—O3—Rb2^xxi	110.16 (12)
O1—Fe1—O4^xv	112.27 (15)	Fe2^xxviii—O3—Rb2^xxi	90.75 (12)
O2^iii—Fe1—O4^xv	108.85 (13)	Rb1^ii—O3—Rb2^xxi	73.68 (7)
O4^xii—Fe1—Rb2^xvi	58.56 (9)	Fe2^xxvii—O3—Rb1^xxix	106.19 (13)
O1—Fe1—Rb2^xvi	164.90 (11)	Fe2^xxviii—O3—Rb1^xxix	76.00 (10)
O2^iii—Fe1—Rb2^xvi	84.60 (9)	Rb1^ii—O3—Rb1^xxix	69.38 (7)
O4^xv—Fe1—Rb2^xvi	68.63 (9)	Rb2^xxi—O3—Rb1^xxix	132.37 (9)
O4^xii—Fe1—Rb1	88.48 (9)	Fe2^xxvii—O3—Rb1^xxvi	72.49 (10)
O1—Fe1—Rb1	69.81 (11)	Fe2^xxviii—O3—Rb1^xxvi	92.08 (12)
O2^iii—Fe1—Rb1	54.03 (9)	Rb1^ii—O3—Rb1^xxvi	133.40 (10)
O4^xv—Fe1—Rb1	160.15 (9)	Rb2^xxi—O3—Rb1^xxvi	65.90 (7)
Rb2^xvi—Fe1—Rb1	114.851 (15)	Rb1^xxix—O3—Rb1^xxvi	157.22 (9)
O4^xii—Fe1—Rb1^xvii	161.25 (9)	Fe1^xxx—O4—Fe1^xxxi	140.91 (16)
O1—Fe1—Rb1^xvii	84.68 (12)	Fe1^xxx—O4—Rb1^xxxii	117.94 (12)
O2^iii—Fe1—Rb1^xvii	76.64 (10)	Fe1^xxxi—O4—Rb1^xxxii	95.24 (11)
O4^xv—Fe1—Rb1^xvii	53.08 (9)	Fe1^xxx—O4—Rb2^xiv	89.61 (10)
Rb2^xvi—Fe1—Rb1^xvii	106.161 (17)	Fe1^xxxi—O4—Rb2^xiv	120.69 (13)
Rb1—Fe1—Rb1^xvii	108.95 (2)	Rb1^xxxii—O4—Rb2^xiv	74.36 (7)
O4^xii—Fe1—Rb2	67.76 (9)	Fe1^xxx—O4—Rb2^xxxiii	91.05 (11)
O1—Fe1—Rb2	55.85 (10)	Fe1^xxxi—O4—Rb2^xxxiii	79.77 (9)
O2^iii—Fe1—Rb2	159.10 (9)	Rb1^xxxii—O4—Rb2^xxxiii	132.12 (10)
O4^xv—Fe1—Rb2	91.00 (9)	Rb2^xiv—O4—Rb2^xxxiii	68.27 (6)
Rb2^xvi—Fe1—Rb2	109.50 (2)	Fe1^xxx—O4—Rb2^xxx	81.42 (10)
Rb1—Fe1—Rb2	105.215 (15)	Fe1^xxxi—O4—Rb2^xxx	93.21 (11)
Rb1^xvii—Fe1—Rb2	112.311 (17)	Rb1^xxxii—O4—Rb2^xxx	68.69 (6)
O4^xii—Fe1—Rb2^ix	60.06 (9)	Rb2^xiv—O4—Rb2^xxx	131.61 (9)
O1—Fe1—Rb2^ix	125.09 (12)	Rb2^xxxiii—O4—Rb2^xxx	158.22 (9)

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