The structure of the title compound, sodium calcium niobate oxide arsenate, NaCa1.5(NbO)2O2(AsO4)2, is built up from chains of NbO6 octahedra, parallel to the c axis, corner-sharing with AsO4. There are two types of AsO4 tetrahedron; one is connected to three different NbO6 octahedra, whereas the other is linked to two NbO6 octahedra only. The non-bonded O atoms point towards the inter-layer space where the sodium and calcium ions are located. A relationship between the structure of the title compound and the related Na3SbO(PO4)2 (one-dimensional), Na2NbO2AsO4(two-dimensional) and NaVOAsO4 and SbOPO4 (three-dimensional) structures is discussed.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (As-O) = 0.002 Å
- R factor = 0.019
- wR factor = 0.051
- Data-to-parameter ratio = 16.4
checkCIF/PLATON results
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Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992;
Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1998), ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
sodium calcium niobate oxide arsenate
top
Crystal data top
NaCa1.5(NbO)2O2(AsO4)2 | F(000) = 1140 |
Mr = 610.78 | Dx = 3.977 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 25 reflections |
a = 6.730 (2) Å | θ = 12–14° |
b = 22.302 (3) Å | µ = 9.54 mm−1 |
c = 7.4309 (9) Å | T = 298 K |
β = 113.827 (1)° | Prisme, colorless |
V = 1020.3 (4) Å3 | 0.16 × 0.12 × 0.10 mm |
Z = 4 | |
Data collection top
Enraf–Nonius CAD-4 diffractometer | 1337 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.015 |
Graphite monochromator | θmax = 30.0°, θmin = 3.4° |
ω/2θ scans | h = −8→9 |
Absorption correction: ψ scan (North et al., 1968) | k = −1→31 |
Tmin = 0.261, Tmax = 0.386 | l = −10→1 |
1683 measured reflections | 2 standard reflections every 120 min |
1495 independent reflections | intensity decay: 1.2% |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.019 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.051 | w = 1/[σ2(Fo2) + (0.0195P)2 + 2.343P] where P = (Fo2 + 2Fc2)/3 |
S = 1.10 | (Δ/σ)max = 0.021 |
1495 reflections | Δρmax = 0.65 e Å−3 |
91 parameters | Δρmin = −0.75 e Å−3 |
Special details top
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 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 (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Nb | 0.00565 (4) | 0.357919 (10) | 0.51029 (3) | 0.00618 (8) | |
As1 | −0.5000 | 0.417962 (18) | 0.2500 | 0.00927 (10) | |
As2 | 0.0000 | 0.221982 (17) | 0.2500 | 0.00575 (9) | |
Na | 0.5000 | 0.44084 (10) | 0.7500 | 0.0347 (6) | |
Ca1 | 0.0000 | 0.48192 (4) | 0.2500 | 0.00806 (16) | 0.87 |
Ca2 | −0.5000 | 0.27733 (7) | 0.2500 | 0.0219 (3) | 0.63 |
O1 | −0.0977 (3) | 0.26328 (9) | 0.3858 (3) | 0.0134 (4) | |
O2 | 0.0000 | 0.32411 (13) | 0.7500 | 0.0086 (5) | |
O3 | 0.0752 (4) | 0.43450 (10) | 0.5814 (3) | 0.0132 (4) | |
O4 | −0.3221 (3) | 0.36857 (10) | 0.4147 (3) | 0.0122 (4) | |
O5 | 0.3118 (3) | 0.32501 (11) | 0.5945 (3) | 0.0179 (5) | |
O6 | −0.6303 (4) | 0.45972 (11) | 0.3518 (4) | 0.0212 (5) | |
O7 | 0.0000 | 0.37148 (13) | 0.2500 | 0.0092 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nb | 0.00677 (12) | 0.00712 (13) | 0.00501 (12) | 0.00071 (8) | 0.00274 (9) | −0.00041 (8) |
As1 | 0.00533 (17) | 0.00707 (18) | 0.0140 (2) | 0.000 | 0.00240 (15) | 0.000 |
As2 | 0.00513 (17) | 0.00619 (17) | 0.00617 (17) | 0.000 | 0.00254 (13) | 0.000 |
Na | 0.0201 (10) | 0.0183 (10) | 0.0600 (16) | 0.000 | 0.0104 (11) | 0.000 |
Ca1 | 0.0090 (4) | 0.0075 (4) | 0.0091 (4) | 0.000 | 0.0051 (3) | 0.000 |
Ca2 | 0.0189 (7) | 0.0120 (6) | 0.0320 (8) | 0.000 | 0.0074 (6) | 0.000 |
O1 | 0.0196 (10) | 0.0080 (9) | 0.0197 (10) | −0.0023 (8) | 0.0152 (9) | −0.0044 (8) |
O2 | 0.0124 (13) | 0.0089 (12) | 0.0045 (12) | 0.000 | 0.0036 (10) | 0.000 |
O3 | 0.0172 (10) | 0.0118 (10) | 0.0126 (9) | −0.0012 (8) | 0.0081 (8) | −0.0019 (8) |
O4 | 0.0066 (9) | 0.0140 (9) | 0.0148 (10) | 0.0020 (8) | 0.0033 (8) | 0.0043 (8) |
O5 | 0.0102 (10) | 0.0254 (12) | 0.0195 (11) | 0.0093 (9) | 0.0074 (9) | 0.0130 (9) |
O6 | 0.0119 (10) | 0.0182 (11) | 0.0325 (13) | 0.0025 (9) | 0.0081 (10) | −0.0122 (10) |
O7 | 0.0131 (13) | 0.0092 (12) | 0.0068 (12) | 0.000 | 0.0056 (10) | 0.000 |
Geometric parameters (Å, º) top
Nb—O3 | 1.793 (2) | Na—As1iii | 3.149 (2) |
Nb—O7 | 1.9428 (6) | Na—Nbx | 3.5880 (14) |
Nb—O2 | 1.9488 (12) | Na—Ca1xii | 3.7802 (14) |
Nb—O5 | 2.033 (2) | Ca1—O6ii | 2.342 (2) |
Nb—O4 | 2.040 (2) | Ca1—O6viii | 2.342 (2) |
Nb—O1 | 2.297 (2) | Ca1—O3iii | 2.411 (2) |
Nb—Ca1 | 3.3661 (8) | Ca1—O3xiii | 2.411 (2) |
Nb—Ca2i | 3.5111 (13) | Ca1—O7 | 2.463 (3) |
Nb—Na | 3.5880 (14) | Ca1—O3v | 2.536 (2) |
Nb—Ca2 | 3.6378 (11) | Ca1—O3 | 2.536 (2) |
As1—O6 | 1.657 (2) | Ca1—Nbv | 3.3661 (8) |
As1—O6ii | 1.657 (2) | Ca1—As1viii | 3.6548 (10) |
As1—O4ii | 1.721 (2) | Ca1—Naxii | 3.7802 (14) |
As1—O4 | 1.721 (2) | Ca2—O2i | 2.262 (3) |
As1—Ca2 | 3.1363 (16) | Ca2—O4 | 2.426 (3) |
As1—Naiii | 3.149 (2) | Ca2—O4ii | 2.426 (3) |
As1—Ca1 | 3.6548 (10) | Ca2—O1ii | 2.498 (2) |
As1—Ca1iv | 3.6548 (10) | Ca2—O1 | 2.498 (2) |
As2—O1 | 1.684 (2) | Ca2—O1vi | 2.672 (2) |
As2—O1v | 1.684 (2) | Ca2—O1i | 2.672 (2) |
As2—O5vi | 1.690 (2) | Ca2—Nbvi | 3.5111 (13) |
As2—O5vii | 1.690 (2) | Ca2—Nbi | 3.5111 (13) |
As2—Ca2viii | 3.5843 (11) | Ca2—As2iv | 3.5843 (11) |
As2—Ca2 | 3.5843 (11) | O1—Ca2i | 2.672 (2) |
Na—O6ix | 2.607 (3) | O2—Nbxi | 1.9488 (11) |
Na—O6iii | 2.607 (3) | O2—Ca2i | 2.262 (3) |
Na—O3 | 2.621 (2) | O3—Ca1iii | 2.411 (2) |
Na—O3x | 2.621 (2) | O5—As2vii | 1.690 (2) |
Na—O6xi | 2.758 (3) | O6—Ca1iv | 2.342 (2) |
Na—O6viii | 2.758 (3) | O6—Naiii | 2.607 (3) |
Na—O5 | 2.903 (3) | O6—Naiv | 2.758 (3) |
Na—O5x | 2.903 (3) | O7—Nbv | 1.9428 (6) |
| | | |
O3—Nb—O7 | 92.45 (11) | O3xiii—Ca1—O7 | 140.63 (5) |
O3—Nb—O2 | 101.45 (10) | O6ii—Ca1—O3v | 80.14 (8) |
O7—Nb—O2 | 166.04 (12) | O6viii—Ca1—O3v | 89.71 (8) |
O3—Nb—O5 | 98.13 (10) | O3iii—Ca1—O3v | 145.65 (8) |
O7—Nb—O5 | 88.43 (7) | O3xiii—Ca1—O3v | 79.59 (8) |
O2—Nb—O5 | 88.30 (7) | O7—Ca1—O3v | 65.35 (5) |
O3—Nb—O4 | 96.24 (9) | O6ii—Ca1—O3 | 89.71 (8) |
O7—Nb—O4 | 92.97 (6) | O6viii—Ca1—O3 | 80.14 (8) |
O2—Nb—O4 | 86.88 (6) | O3iii—Ca1—O3 | 79.59 (8) |
O5—Nb—O4 | 165.49 (9) | O3xiii—Ca1—O3 | 145.65 (8) |
O3—Nb—O1 | 174.00 (9) | O7—Ca1—O3 | 65.35 (5) |
O7—Nb—O1 | 82.02 (10) | O3v—Ca1—O3 | 130.70 (10) |
O2—Nb—O1 | 84.15 (9) | O6ii—Ca1—Nbv | 82.92 (7) |
O5—Nb—O1 | 84.07 (9) | O6viii—Ca1—Nbv | 77.05 (6) |
O4—Nb—O1 | 81.82 (8) | O3iii—Ca1—Nbv | 167.89 (5) |
O3—Nb—Ca1 | 47.76 (7) | O3xiii—Ca1—Nbv | 107.01 (5) |
O7—Nb—Ca1 | 46.28 (9) | O7—Ca1—Nbv | 34.759 (11) |
O2—Nb—Ca1 | 147.48 (8) | O3v—Ca1—Nbv | 31.56 (5) |
O5—Nb—Ca1 | 104.38 (6) | O3—Ca1—Nbv | 99.60 (6) |
O4—Nb—Ca1 | 86.83 (6) | O6ii—Ca1—Nb | 77.05 (6) |
O1—Nb—Ca1 | 126.32 (6) | O6viii—Ca1—Nb | 82.92 (7) |
O3—Nb—Ca2i | 136.38 (7) | O3iii—Ca1—Nb | 107.01 (5) |
O7—Nb—Ca2i | 129.72 (9) | O3xiii—Ca1—Nb | 167.89 (5) |
O2—Nb—Ca2i | 36.45 (8) | O7—Ca1—Nb | 34.759 (11) |
O5—Nb—Ca2i | 75.58 (6) | O3v—Ca1—Nb | 99.60 (6) |
O4—Nb—Ca2i | 92.57 (6) | O3—Ca1—Nb | 31.56 (5) |
O1—Nb—Ca2i | 49.56 (6) | Nbv—Ca1—Nb | 69.52 (2) |
Ca1—Nb—Ca2i | 175.859 (16) | O6ii—Ca1—As1 | 19.90 (6) |
O7—Nb—Na | 93.17 (5) | O6viii—Ca1—As1 | 140.83 (7) |
O2—Nb—Na | 95.87 (4) | O3iii—Ca1—As1 | 85.13 (5) |
O5—Nb—Na | 53.99 (8) | O3xiii—Ca1—As1 | 133.50 (5) |
O4—Nb—Na | 140.20 (7) | O7—Ca1—As1 | 67.028 (16) |
O1—Nb—Na | 137.98 (6) | O3v—Ca1—As1 | 90.83 (5) |
Ca1—Nb—Na | 69.80 (3) | O3—Ca1—As1 | 70.12 (5) |
Ca2i—Nb—Na | 112.88 (3) | Nbv—Ca1—As1 | 83.262 (18) |
O3—Nb—Ca2 | 134.75 (7) | Nb—Ca1—As1 | 58.402 (12) |
O7—Nb—Ca2 | 84.82 (5) | O6ii—Ca1—As1viii | 140.83 (7) |
O2—Nb—Ca2 | 86.29 (4) | O6viii—Ca1—As1viii | 19.90 (6) |
O5—Nb—Ca2 | 126.83 (8) | O3iii—Ca1—As1viii | 133.50 (5) |
O4—Nb—Ca2 | 39.16 (7) | O3xiii—Ca1—As1viii | 85.13 (5) |
O1—Nb—Ca2 | 42.76 (6) | O7—Ca1—As1viii | 67.028 (16) |
Ca1—Nb—Ca2 | 108.023 (19) | O3v—Ca1—As1viii | 70.12 (5) |
Ca2i—Nb—Ca2 | 69.254 (14) | O3—Ca1—As1viii | 90.83 (5) |
Na—Nb—Ca2 | 177.76 (2) | Nbv—Ca1—As1viii | 58.402 (12) |
O6—As1—O6ii | 111.60 (18) | Nb—Ca1—As1viii | 83.262 (18) |
O6—As1—O4ii | 109.89 (11) | As1—Ca1—As1viii | 134.06 (3) |
O6ii—As1—O4ii | 112.30 (12) | O6ii—Ca1—Naxii | 157.77 (6) |
O6—As1—O4 | 112.30 (12) | O6viii—Ca1—Naxii | 42.86 (7) |
O6ii—As1—O4 | 109.89 (11) | O3iii—Ca1—Naxii | 91.23 (6) |
O4ii—As1—O4 | 100.39 (15) | O3xiii—Ca1—Naxii | 43.44 (6) |
O6—As1—Ca2 | 124.20 (9) | O7—Ca1—Naxii | 117.11 (3) |
O6ii—As1—Ca2 | 124.20 (9) | O3v—Ca1—Naxii | 91.07 (5) |
O4ii—As1—Naiii | 129.80 (7) | O3—Ca1—Naxii | 111.19 (5) |
O4—As1—Naiii | 129.80 (7) | Nbv—Ca1—Naxii | 100.24 (3) |
Ca2—As1—Naiii | 180.0 | Nb—Ca1—Naxii | 124.81 (3) |
O6—As1—Ca1 | 115.97 (9) | As1—Ca1—Naxii | 175.86 (4) |
O4ii—As1—Ca1 | 128.74 (7) | As1viii—Ca1—Naxii | 50.08 (3) |
O4—As1—Ca1 | 82.75 (7) | O2i—Ca2—O4 | 146.99 (5) |
Ca2—As1—Ca1 | 112.972 (16) | O2i—Ca2—O4ii | 146.99 (5) |
Naiii—As1—Ca1 | 67.028 (16) | O4—Ca2—O4ii | 66.03 (10) |
O6ii—As1—Ca1iv | 115.97 (9) | O2i—Ca2—O1ii | 82.79 (6) |
O4ii—As1—Ca1iv | 82.75 (7) | O4—Ca2—O1ii | 122.85 (8) |
O4—As1—Ca1iv | 128.74 (7) | O4ii—Ca2—O1ii | 70.61 (7) |
Ca2—As1—Ca1iv | 112.972 (16) | O2i—Ca2—O1 | 82.79 (6) |
Naiii—As1—Ca1iv | 67.028 (16) | O4—Ca2—O1 | 70.61 (7) |
Ca1—As1—Ca1iv | 134.06 (3) | O4ii—Ca2—O1 | 122.85 (8) |
O1—As2—O1v | 113.67 (14) | O1ii—Ca2—O1 | 165.59 (12) |
O1—As2—O5vi | 112.50 (11) | O2i—Ca2—O1vi | 70.19 (5) |
O1v—As2—O5vi | 107.22 (11) | O4—Ca2—O1vi | 131.65 (8) |
O1—As2—O5vii | 107.22 (11) | O4ii—Ca2—O1vi | 84.49 (7) |
O1v—As2—O5vii | 112.50 (10) | O1ii—Ca2—O1vi | 76.43 (7) |
O5vi—As2—O5vii | 103.32 (18) | O1—Ca2—O1vi | 98.61 (7) |
O1—As2—Ca2viii | 113.93 (8) | O2i—Ca2—O1i | 70.19 (5) |
O5vi—As2—Ca2viii | 131.15 (7) | O4—Ca2—O1i | 84.49 (7) |
O5vii—As2—Ca2viii | 76.66 (8) | O4ii—Ca2—O1i | 131.65 (8) |
O1v—As2—Ca2 | 113.93 (8) | O1ii—Ca2—O1i | 98.61 (7) |
O5vi—As2—Ca2 | 76.66 (8) | O1—Ca2—O1i | 76.43 (7) |
O5vii—As2—Ca2 | 131.15 (7) | O1vi—Ca2—O1i | 140.37 (11) |
Ca2viii—As2—Ca2 | 139.71 (5) | O2i—Ca2—As1 | 180.0 |
O6ix—Na—O6iii | 63.43 (11) | O4—Ca2—As1 | 33.01 (5) |
O6ix—Na—O3 | 75.81 (8) | O4ii—Ca2—As1 | 33.01 (5) |
O6iii—Na—O3 | 109.70 (9) | O1ii—Ca2—As1 | 97.21 (6) |
O6ix—Na—O3x | 109.70 (9) | O1—Ca2—As1 | 97.21 (6) |
O6iii—Na—O3x | 75.81 (8) | O1vi—Ca2—As1 | 109.81 (5) |
O3—Na—O3x | 173.81 (14) | O1i—Ca2—As1 | 109.81 (5) |
O6ix—Na—O6xi | 63.71 (9) | O2i—Ca2—Nbvi | 30.784 (14) |
O6iii—Na—O6xi | 100.55 (8) | O4—Ca2—Nbvi | 150.70 (5) |
O3—Na—O6xi | 109.51 (7) | O4ii—Ca2—Nbvi | 124.66 (5) |
O3x—Na—O6xi | 71.49 (7) | O1ii—Ca2—Nbvi | 85.38 (6) |
O6ix—Na—O6viii | 100.55 (8) | O1—Ca2—Nbvi | 82.24 (5) |
O6iii—Na—O6viii | 63.71 (9) | O1vi—Ca2—Nbvi | 40.85 (5) |
O3—Na—O6viii | 71.49 (7) | O1i—Ca2—Nbvi | 100.02 (6) |
O3x—Na—O6viii | 109.51 (7) | As1—Ca2—Nbvi | 149.216 (14) |
O6xi—Na—O6viii | 162.44 (13) | O2i—Ca2—Nbi | 30.784 (14) |
O6ix—Na—O5 | 136.76 (7) | O4—Ca2—Nbi | 124.66 (5) |
O6iii—Na—O5 | 141.74 (7) | O4ii—Ca2—Nbi | 150.70 (5) |
O3—Na—O5 | 62.96 (7) | O1ii—Ca2—Nbi | 82.24 (5) |
O3x—Na—O5 | 111.00 (9) | O1—Ca2—Nbi | 85.38 (6) |
O6xi—Na—O5 | 117.47 (9) | O1vi—Ca2—Nbi | 100.02 (6) |
O6viii—Na—O5 | 79.07 (7) | O1i—Ca2—Nbi | 40.85 (5) |
O6ix—Na—O5x | 141.74 (7) | As1—Ca2—Nbi | 149.216 (14) |
O6iii—Na—O5x | 136.76 (7) | Nbvi—Ca2—Nbi | 61.57 (3) |
O3—Na—O5x | 111.00 (9) | O2i—Ca2—As2iv | 69.86 (2) |
O3x—Na—O5x | 62.96 (7) | O4—Ca2—As2iv | 124.10 (5) |
O6xi—Na—O5x | 79.07 (7) | O4ii—Ca2—As2iv | 90.97 (5) |
O6viii—Na—O5x | 117.47 (9) | O1ii—Ca2—As2iv | 24.82 (5) |
O5—Na—O5x | 54.32 (9) | O1—Ca2—As2iv | 145.21 (7) |
O6ix—Na—As1iii | 31.71 (6) | O1vi—Ca2—As2iv | 92.08 (5) |
O6iii—Na—As1iii | 31.71 (6) | O1i—Ca2—As2iv | 74.34 (5) |
O3—Na—As1iii | 93.10 (7) | As1—Ca2—As2iv | 110.14 (2) |
O3x—Na—As1iii | 93.10 (7) | Nbvi—Ca2—As2iv | 84.65 (3) |
O6xi—Na—As1iii | 81.22 (7) | Nbi—Ca2—As2iv | 60.102 (18) |
O6viii—Na—As1iii | 81.22 (7) | O2i—Ca2—As2 | 69.86 (2) |
O5—Na—As1iii | 152.84 (5) | O4—Ca2—As2 | 90.97 (5) |
O5x—Na—As1iii | 152.84 (5) | O4ii—Ca2—As2 | 124.10 (5) |
O6ix—Na—Nb | 103.26 (5) | O1ii—Ca2—As2 | 145.21 (7) |
O6iii—Na—Nb | 130.36 (6) | O1—Ca2—As2 | 24.82 (5) |
O3—Na—Nb | 28.50 (5) | O1vi—Ca2—As2 | 74.34 (5) |
O3x—Na—Nb | 145.40 (9) | O1i—Ca2—As2 | 92.08 (5) |
O6xi—Na—Nb | 116.14 (5) | As1—Ca2—As2 | 110.14 (2) |
O6viii—Na—Nb | 73.55 (5) | Nbvi—Ca2—As2 | 60.102 (18) |
O5x—Na—Nb | 84.66 (7) | Nbi—Ca2—As2 | 84.65 (3) |
As1iii—Na—Nb | 121.03 (3) | As2iv—Ca2—As2 | 139.71 (5) |
O6ix—Na—Nbx | 130.36 (6) | As2—O1—Nb | 128.03 (11) |
O6iii—Na—Nbx | 103.26 (5) | As2—O1—Ca2 | 116.65 (11) |
O3—Na—Nbx | 145.40 (9) | Nb—O1—Ca2 | 98.62 (8) |
O3x—Na—Nbx | 28.50 (5) | As2—O1—Ca2i | 115.19 (11) |
O6xi—Na—Nbx | 73.55 (5) | Nb—O1—Ca2i | 89.59 (8) |
O6viii—Na—Nbx | 116.14 (5) | Ca2—O1—Ca2i | 103.57 (7) |
O5—Na—Nbx | 84.66 (7) | Nbxi—O2—Nb | 134.47 (16) |
O5x—Na—Nbx | 34.50 (4) | Nbxi—O2—Ca2i | 112.77 (8) |
As1iii—Na—Nbx | 121.03 (3) | Nb—O2—Ca2i | 112.77 (8) |
Nb—Na—Nbx | 117.95 (6) | Nb—O3—Ca1iii | 143.58 (11) |
O6ix—Na—Ca1xii | 90.93 (7) | Nb—O3—Ca1 | 100.68 (9) |
O6iii—Na—Ca1xii | 37.68 (5) | Ca1iii—O3—Ca1 | 100.41 (8) |
O3—Na—Ca1xii | 145.45 (7) | Nb—O3—Na | 107.27 (11) |
O3x—Na—Ca1xii | 39.25 (5) | Ca1iii—O3—Na | 97.31 (8) |
O6xi—Na—Ca1xii | 91.90 (5) | Ca1—O3—Na | 101.13 (8) |
O6viii—Na—Ca1xii | 80.08 (5) | As1—O4—Nb | 131.75 (12) |
O5—Na—Ca1xii | 130.59 (6) | As1—O4—Ca2 | 96.79 (9) |
O5x—Na—Ca1xii | 99.22 (5) | Nb—O4—Ca2 | 108.77 (9) |
As1iii—Na—Ca1xii | 62.89 (3) | As2vii—O5—Nb | 145.18 (13) |
Nb—Na—Ca1xii | 151.852 (12) | As2vii—O5—Na | 101.18 (11) |
Nbx—Na—Ca1xii | 65.67 (2) | Nb—O5—Na | 91.51 (9) |
O6ii—Ca1—O6viii | 155.60 (13) | As1—O6—Ca1iv | 131.33 (13) |
O6ii—Ca1—O3iii | 84.99 (9) | As1—O6—Naiii | 92.49 (11) |
O6viii—Ca1—O3iii | 114.47 (8) | Ca1iv—O6—Naiii | 99.46 (9) |
O6ii—Ca1—O3xiii | 114.47 (8) | As1—O6—Naiv | 113.99 (12) |
O6viii—Ca1—O3xiii | 84.99 (9) | Ca1iv—O6—Naiv | 102.40 (9) |
O3iii—Ca1—O3xiii | 78.74 (10) | Naiii—O6—Naiv | 116.29 (9) |
O6ii—Ca1—O7 | 77.80 (6) | Nbv—O7—Nb | 162.08 (17) |
O6viii—Ca1—O7 | 77.80 (6) | Nbv—O7—Ca1 | 98.96 (9) |
O3iii—Ca1—O7 | 140.63 (5) | Nb—O7—Ca1 | 98.96 (9) |
Symmetry codes: (i) −x−1/2, −y+1/2, −z+1; (ii) −x−1, y, −z+1/2; (iii) −x, −y+1, −z+1; (iv) x−1, y, z; (v) −x, y, −z+1/2; (vi) x−1/2, −y+1/2, z−1/2; (vii) −x+1/2, −y+1/2, −z+1; (viii) x+1, y, z; (ix) x+1, −y+1, z+1/2; (x) −x+1, y, −z+3/2; (xi) −x, y, −z+3/2; (xii) −x+1, −y+1, −z+1; (xiii) x, −y+1, z−1/2. |