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The title compound, RbTb(PO3)4, belongs to type IV of the MIMIII(PO3)4 polyphosphate family. It was synthesized by the flux-growth method. In this condensed polyphosphate, PO4 tetra­hedra share vertices to produce corrugated ribbons along the a-axis direction with a repeating unit of eight tetra­hedra. Isolated TbO8 polyhedra link the phosphate anions into a three-dimensional framework with channels containing Rb+ cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806041389/wm2051sup1.cif
Contains datablocks I, RbTb

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806041389/wm2051Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](P-O) = 0.005 Å
  • R factor = 0.025
  • wR factor = 0.097
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.80 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.27
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.271 Tmax scaled 0.109 Tmin scaled 0.088
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992); 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); software used to prepare material for publication: SHELXL97.

rubidium terbium tetraphosphate top
Crystal data top
RbTb(PO3)4F(000) = 1032
Mr = 560.27Dx = 3.846 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 10.3224 (2) Åθ = 10.2–15.1°
b = 8.9071 (3) ŵ = 13.03 mm1
c = 10.9608 (3) ÅT = 298 K
β = 106.211 (2)°Prism, colourless
V = 967.70 (5) Å30.18 × 0.17 × 0.17 mm
Z = 4
Data collection top
Enraf-Nonius CAD-4
diffractometer
2138 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.040
Graphite monochromatorθmax = 27.8°, θmin = 2.4°
ω/2θ scansh = 1313
Absorption correction: ψ scan
(North et al., 1968)
k = 1110
Tmin = 0.325, Tmax = 0.403l = 1114
6667 measured reflections2 standard reflections every 120 min
2289 independent reflections intensity decay: 2%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.025 w = 1/[σ2(Fo2) + (0.0501P)2 + 5.0496P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.097(Δ/σ)max = 0.001
S = 1.27Δρmax = 1.51 e Å3
2289 reflectionsΔρmin = 2.12 e Å3
164 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0243 (9)
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
xyzUiso*/Ueq
Tb1.00094 (3)0.22745 (3)0.81726 (3)0.00404 (15)
Rb1.30823 (7)0.56693 (9)1.04241 (7)0.0211 (2)
P11.24701 (14)0.47452 (17)0.72263 (15)0.0041 (3)
P21.54047 (14)0.32752 (17)1.36366 (14)0.0045 (3)
P31.35412 (14)0.09338 (17)1.24093 (15)0.0045 (3)
P41.32560 (14)0.10792 (18)1.02293 (14)0.0046 (3)
O11.1700 (4)0.4066 (5)0.8040 (4)0.0082 (9)
O21.3539 (4)0.5852 (5)0.7847 (4)0.0074 (8)
O31.3125 (4)0.3428 (5)0.6586 (4)0.0067 (8)
O41.1390 (4)0.5471 (5)0.6017 (4)0.0072 (9)
O51.4625 (4)0.4686 (5)1.3302 (5)0.0105 (9)
O61.5626 (5)0.2562 (5)1.4900 (5)0.0097 (9)
O71.4766 (5)0.2075 (5)1.2535 (4)0.0081 (9)
O81.3992 (4)0.0383 (5)1.3240 (4)0.0098 (9)
O91.2640 (4)0.3210 (6)1.2454 (4)0.0104 (9)
O101.3318 (5)0.0485 (5)1.0966 (4)0.0116 (9)
O111.1853 (4)0.1644 (6)0.9839 (4)0.0105 (9)
O121.4340 (5)0.2108 (5)1.0940 (5)0.0096 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Tb0.0029 (2)0.0037 (2)0.0049 (2)0.00052 (9)0.00011 (13)0.00070 (9)
Rb0.0207 (4)0.0300 (4)0.0117 (4)0.0039 (3)0.0030 (3)0.0021 (3)
P10.0032 (6)0.0049 (8)0.0043 (7)0.0006 (5)0.0011 (5)0.0007 (5)
P20.0036 (6)0.0034 (7)0.0056 (7)0.0004 (5)0.0001 (5)0.0005 (6)
P30.0027 (6)0.0044 (7)0.0053 (7)0.0000 (5)0.0006 (5)0.0012 (6)
P40.0041 (6)0.0051 (7)0.0036 (7)0.0001 (5)0.0006 (5)0.0003 (6)
O10.0091 (19)0.008 (2)0.008 (2)0.0034 (17)0.0039 (17)0.0010 (17)
O20.0073 (19)0.008 (2)0.007 (2)0.0036 (16)0.0022 (17)0.0042 (16)
O30.0039 (18)0.005 (2)0.010 (2)0.0010 (15)0.0012 (16)0.0027 (17)
O40.0035 (18)0.012 (2)0.007 (2)0.0005 (16)0.0020 (16)0.0005 (17)
O50.006 (2)0.006 (2)0.019 (2)0.0014 (17)0.0029 (18)0.0013 (19)
O60.009 (2)0.013 (2)0.008 (2)0.0003 (17)0.0031 (18)0.0009 (17)
O70.009 (2)0.005 (2)0.010 (2)0.0032 (17)0.0027 (18)0.0032 (17)
O80.012 (2)0.006 (2)0.012 (2)0.0012 (17)0.0037 (18)0.0015 (18)
O90.0037 (19)0.014 (2)0.013 (2)0.0021 (18)0.0002 (17)0.0051 (19)
O100.018 (2)0.007 (2)0.008 (2)0.0012 (18)0.0003 (18)0.0022 (18)
O110.0060 (19)0.016 (2)0.008 (2)0.0041 (18)0.0002 (17)0.0007 (18)
O120.008 (2)0.012 (2)0.008 (2)0.0054 (17)0.0017 (18)0.0014 (18)
Geometric parameters (Å, º) top
Tb—O112.309 (4)P2—O71.609 (5)
Tb—O8i2.347 (4)P2—Rbix3.7205 (17)
Tb—O5ii2.350 (5)P2—Rbx3.7837 (17)
Tb—O6iii2.386 (5)P3—O81.478 (5)
Tb—O9i2.390 (4)P3—O9xi1.481 (4)
Tb—O12.399 (4)P3—O101.585 (5)
Tb—O12i2.413 (5)P3—O71.598 (5)
Tb—O2iv2.457 (4)P3—Rbxi3.5650 (17)
Tb—Rbi4.0697 (8)P3—Rbx3.6794 (18)
Tb—Rbv4.3180 (7)P4—O111.479 (4)
Tb—Rb4.5743 (8)P4—O121.487 (5)
Rb—O8iii2.923 (4)P4—O101.602 (5)
Rb—O6i2.964 (5)P4—O4iv1.603 (4)
Rb—O12.970 (5)O2—Tbvii2.457 (4)
Rb—O22.995 (4)O3—P2viii1.609 (4)
Rb—O5vi3.127 (5)O3—Rbiv3.303 (4)
Rb—O7vi3.188 (5)O4—P4vii1.603 (4)
Rb—O93.244 (5)O5—Tbxii2.350 (5)
Rb—O3vii3.303 (4)O5—Rbx3.127 (5)
Rb—O123.415 (5)O6—Tbxi2.386 (5)
Rb—O9iii3.472 (5)O6—Rbix2.964 (5)
Rb—O10vi3.474 (5)O7—Rbx3.188 (5)
Rb—P13.4822 (17)O8—Tbix2.347 (4)
P1—O11.480 (4)O8—Rbxi2.923 (4)
P1—O21.494 (4)O9—P3iii1.481 (4)
P1—O31.609 (4)O9—Tbix2.390 (4)
P1—O41.610 (5)O9—Rbxi3.472 (5)
P2—O61.482 (5)O10—Rbx3.474 (5)
P2—O51.482 (5)O12—Tbix2.413 (5)
P2—O3viii1.609 (4)
O11—Tb—O8i117.96 (17)O6i—Rb—O10vi59.17 (12)
O11—Tb—O5ii80.18 (17)O1—Rb—O10vi128.18 (12)
O8i—Tb—O5ii141.79 (15)O2—Rb—O10vi94.93 (12)
O11—Tb—O6iii71.60 (16)O5vi—Rb—O10vi86.32 (12)
O8i—Tb—O6iii71.42 (16)O7vi—Rb—O10vi41.98 (11)
O5ii—Tb—O6iii85.05 (16)O9—Rb—O10vi124.42 (11)
O11—Tb—O9i139.33 (16)O3vii—Rb—O10vi51.38 (11)
O8i—Tb—O9i75.23 (16)O12—Rb—O10vi151.97 (11)
O5ii—Tb—O9i70.63 (16)O9iii—Rb—O10vi42.32 (11)
O6iii—Tb—O9i78.09 (16)O8iii—Rb—P1122.08 (10)
O11—Tb—O175.92 (16)O6i—Rb—P191.96 (10)
O8i—Tb—O175.52 (15)O1—Rb—P124.94 (8)
O5ii—Tb—O1142.58 (15)O2—Rb—P125.26 (8)
O6iii—Tb—O1113.43 (16)O5vi—Rb—P1152.81 (9)
O9i—Tb—O1142.64 (16)O7vi—Rb—P1142.03 (9)
O11—Tb—O12i142.82 (15)O9—Rb—P1120.66 (9)
O8i—Tb—O12i79.93 (16)O3vii—Rb—P164.90 (8)
O5ii—Tb—O12i106.23 (16)O12—Rb—P184.31 (9)
O6iii—Tb—O12i144.33 (16)O9iii—Rb—P1144.66 (8)
O9i—Tb—O12i74.34 (15)O10vi—Rb—P1112.93 (8)
O1—Tb—O12i78.12 (16)O1—P1—O2116.6 (3)
O11—Tb—O2iv76.19 (15)O1—P1—O3109.1 (3)
O8i—Tb—O2iv143.93 (15)O2—P1—O3109.5 (2)
O5ii—Tb—O2iv69.89 (15)O1—P1—O4107.2 (2)
O6iii—Tb—O2iv142.00 (15)O2—P1—O4111.3 (3)
O9i—Tb—O2iv117.06 (16)O3—P1—O4102.2 (2)
O1—Tb—O2iv76.66 (15)O1—P1—Rb57.79 (19)
O12i—Tb—O2iv72.23 (15)O2—P1—Rb58.80 (17)
O11—Tb—Rbi123.59 (12)O3—P1—Rb129.11 (18)
O8i—Tb—Rbi117.76 (11)O4—P1—Rb128.55 (17)
O5ii—Tb—Rbi49.96 (12)O6—P2—O5121.8 (3)
O6iii—Tb—Rbi119.77 (12)O6—P2—O3viii105.8 (3)
O9i—Tb—Rbi52.85 (12)O5—P2—O3viii111.2 (2)
O1—Tb—Rbi126.68 (11)O6—P2—O7109.9 (3)
O12i—Tb—Rbi56.90 (12)O5—P2—O7107.3 (3)
O2iv—Tb—Rbi64.22 (11)O3viii—P2—O798.5 (2)
O11—Tb—Rbv110.46 (11)O6—P2—Rbix48.86 (19)
O8i—Tb—Rbv39.63 (11)O5—P2—Rbix158.7 (2)
O5ii—Tb—Rbv103.92 (11)O3viii—P2—Rbix62.55 (16)
O6iii—Tb—Rbv40.98 (12)O7—P2—Rbix93.98 (18)
O9i—Tb—Rbv53.41 (12)O6—P2—Rbx150.3 (2)
O1—Tb—Rbv111.21 (11)O5—P2—Rbx53.11 (19)
O12i—Tb—Rbv103.51 (11)O3viii—P2—Rbx102.55 (17)
O2iv—Tb—Rbv170.45 (11)O7—P2—Rbx56.38 (18)
Rbi—Tb—Rbv106.250 (11)Rbix—P2—Rbx146.06 (5)
O11—Tb—Rb55.93 (12)O8—P3—O9xi118.2 (3)
O8i—Tb—Rb69.16 (11)O8—P3—O10110.4 (3)
O5ii—Tb—Rb135.99 (11)O9xi—P3—O10109.7 (3)
O6iii—Tb—Rb78.61 (12)O8—P3—O7110.3 (3)
O9i—Tb—Rb142.07 (12)O9xi—P3—O7108.5 (3)
O1—Tb—Rb35.54 (11)O10—P3—O797.9 (3)
O12i—Tb—Rb110.82 (12)O8—P3—Rbxi52.94 (18)
O2iv—Tb—Rb99.63 (11)O9xi—P3—Rbxi65.5 (2)
Rbi—Tb—Rb161.315 (19)O10—P3—Rbxi126.82 (19)
Rbv—Tb—Rb89.863 (14)O7—P3—Rbxi134.85 (18)
O8iii—Rb—O6i55.97 (13)O8—P3—Rbx169.51 (19)
O8iii—Rb—O199.17 (12)O9xi—P3—Rbx70.3 (2)
O6i—Rb—O185.86 (13)O10—P3—Rbx70.03 (18)
O8iii—Rb—O2143.83 (13)O7—P3—Rbx59.73 (18)
O6i—Rb—O297.90 (13)Rbxi—P3—Rbx135.76 (5)
O1—Rb—O250.19 (12)O11—P4—O12118.4 (3)
O8iii—Rb—O5vi73.97 (12)O11—P4—O10109.9 (3)
O6i—Rb—O5vi114.85 (13)O12—P4—O10110.7 (3)
O1—Rb—O5vi145.38 (13)O11—P4—O4iv107.8 (2)
O2—Rb—O5vi141.89 (12)O12—P4—O4iv109.7 (3)
O8iii—Rb—O7vi91.07 (12)O10—P4—O4iv98.6 (3)
O6i—Rb—O7vi92.63 (13)P1—O1—Tb146.2 (3)
O1—Rb—O7vi166.44 (12)P1—O1—Rb97.3 (2)
O2—Rb—O7vi116.93 (12)Tb—O1—Rb116.46 (16)
O5vi—Rb—O7vi46.44 (12)P1—O2—Tbvii126.8 (2)
O8iii—Rb—O948.28 (12)P1—O2—Rb95.9 (2)
O6i—Rb—O9103.92 (12)Tbvii—O2—Rb137.18 (17)
O1—Rb—O998.84 (12)P2viii—O3—P1131.0 (3)
O2—Rb—O9140.60 (12)P2viii—O3—Rbiv91.84 (18)
O5vi—Rb—O950.91 (11)P1—O3—Rbiv135.0 (2)
O7vi—Rb—O994.61 (12)P4vii—O4—P1124.5 (3)
O8iii—Rb—O3vii101.92 (12)P2—O5—Tbxii139.2 (3)
O6i—Rb—O3vii45.95 (11)P2—O5—Rbx104.6 (2)
O1—Rb—O3vii76.80 (12)Tbxii—O5—Rbx94.91 (15)
O2—Rb—O3vii57.31 (11)P2—O6—Tbxi142.4 (3)
O5vi—Rb—O3vii137.65 (12)P2—O6—Rbix109.0 (2)
O7vi—Rb—O3vii92.47 (11)Tbxi—O6—Rbix107.15 (17)
O9—Rb—O3vii149.39 (10)P3—O7—P2129.5 (3)
O8iii—Rb—O1297.68 (12)P3—O7—Rbx94.6 (2)
O6i—Rb—O12145.64 (12)P2—O7—Rbx98.8 (2)
O1—Rb—O1276.47 (12)P3—O8—Tbix138.8 (3)
O2—Rb—O1293.09 (12)P3—O8—Rbxi103.3 (2)
O5vi—Rb—O1271.09 (12)Tbix—O8—Rbxi109.57 (16)
O7vi—Rb—O12111.11 (12)P3iii—O9—Tbix148.8 (3)
O9—Rb—O1251.59 (11)P3iii—O9—Rb89.9 (2)
O3vii—Rb—O12148.95 (11)Tbix—O9—Rb91.20 (14)
O8iii—Rb—O9iii52.91 (12)P3iii—O9—Rbxi86.0 (2)
O6i—Rb—O9iii55.05 (12)Tbix—O9—Rbxi93.04 (15)
O1—Rb—O9iii139.67 (11)Rb—O9—Rbxi175.69 (14)
O2—Rb—O9iii135.74 (12)P3—O10—P4134.1 (3)
O5vi—Rb—O9iii62.25 (11)P3—O10—Rbx84.58 (19)
O7vi—Rb—O9iii43.84 (11)P4—O10—Rbx141.3 (2)
O9—Rb—O9iii83.283 (18)P4—O11—Tb146.7 (3)
O3vii—Rb—O9iii81.40 (11)P4—O12—Tbix129.2 (3)
O12—Rb—O9iii129.60 (11)P4—O12—Rb106.8 (2)
O8iii—Rb—O10vi91.52 (12)Tbix—O12—Rb86.79 (13)
Symmetry codes: (i) x1/2, y+1/2, z1/2; (ii) x1/2, y1/2, z1/2; (iii) x+5/2, y+1/2, z+5/2; (iv) x+5/2, y1/2, z+3/2; (v) x+2, y+1, z+2; (vi) x, y+1, z; (vii) x+5/2, y+1/2, z+3/2; (viii) x+3, y, z+2; (ix) x+1/2, y+1/2, z+1/2; (x) x, y1, z; (xi) x+5/2, y1/2, z+5/2; (xii) x+1/2, y1/2, z+1/2.
 

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