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The structure of Na0.8Ti1.2Ga4.8O10 was determined by means of single-crystal X-ray diffraction at 173 and 123 K and reinvestigated at 299 K. The host structure containing one-dimensional tunnels was retained over the temperatures examined, while significant changes were observed in the probability density distribution of Na+ ions in the tunnel. The refinement based on the local structure model with the deviated Na+ ion neighboring the vacancy gave a similar result to that from the conventional model, but with reduced standard uncertainties of the structural parameters for the Na+ ions. The potential barrier for the Na+ ion hopping between adjacent cavities was estimated to be ca 30-40 meV from the joint probability density function of deviated Na+ ions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768104023328/lc5009sup1.cif
Contains datablocks global, 299K-model-III, 173K-model-III, 123K-model-III, 299K-model-I, 299K-model-II, 173K-model-I, 173K-model-II, 123K-model-I, 123K-model-II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768104023328/lc5009299K-model-IIIsup2.hkl
Contains datablock _299K-model-III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768104023328/lc5009173K-model-IIIsup3.hkl
Contains datablock 173K-model-III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768104023328/lc5009123K-model-IIIsup4.hkl
Contains datablock 123K-model-III

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768104023328/lc5009sup5.pdf
Supplementary material

Computing details top

For all compounds, program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
(299K-model-III) top
Crystal data top
Ga4.8Na0.8O10Ti1.2F(000) = 528
Mr = 570.5Dx = 4.997 (1) Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 967 reflections
a = 12.1008 (8) Åθ = 3.8–51.6°
b = 3.0113 (2) ŵ = 18.11 mm1
c = 10.4100 (6) ÅT = 299 K
β = 92.258 (4)°Prism, colorless
V = 379.04 (4) Å30.24 × 0.16 × 0.10 mm
Z = 2
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1785 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω scansθmax = 51.7°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.074, Tmax = 0.249k = 65
5633 measured reflectionsl = 2222
2168 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.028(Δ/σ)max = 0.007
wR(F2) = 0.069Δρmax = 2.88 e Å3
S = 1.17Δρmin = 1.95 e Å3
2168 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
60 parametersExtinction coefficient: 0.001741
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 379.04 (4) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.1008 (8) ŵ = 18.11 mm1
b = 3.0113 (2) ÅT = 299 K
c = 10.4100 (6) Å0.24 × 0.16 × 0.10 mm
β = 92.258 (4)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2168 independent reflections
Absorption correction: analytical
?
1785 reflections with I > 2σ(I)
Tmin = 0.074, Tmax = 0.249Rint = 0.060
5633 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02860 parameters
wR(F2) = 0.069Δρmax = 2.88 e Å3
S = 1.17Δρmin = 1.95 e Å3
2168 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.045 (4)0.421 (19)
Na200.225 (11)0.50.075 (9)0.193 (6)
Ga10.063729 (18)00.16343 (2)0.00548 (4)
Ga20.323682 (18)00.10155 (2)0.00567 (5)
Ga0.26463 (3)00.62588 (3)0.00758 (6)0.404 (3)
Ti0.26463 (3)00.62588 (3)0.00758 (6)0.596 (3)
O10.16415 (12)00.03184 (13)0.0060 (3)
O20.13003 (13)00.32496 (14)0.0078 (3)
O30.20431 (13)00.78848 (13)0.0071 (3)
O40.32467 (13)00.44561 (14)0.0083 (3)
O50.48026 (12)00.14288 (16)0.0081 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.026 (4)0.081 (10)0.030 (3)00.020 (3)0
Na20.012 (4)0.16 (2)0.058 (8)00.006 (4)0
Ga10.00490 (8)0.00560 (8)0.00592 (7)00.00006 (6)0
Ga20.00476 (8)0.00526 (8)0.00693 (7)00.00074 (6)0
Ga0.01020 (12)0.00705 (11)0.00551 (8)00.00043 (7)0
Ti0.01020 (12)0.00705 (11)0.00551 (8)00.00043 (7)0
O10.0049 (5)0.0070 (5)0.0062 (4)00.0001 (3)0
O20.0083 (5)0.0087 (5)0.0064 (4)00.0015 (4)0
O30.0104 (6)0.0057 (5)0.0054 (4)00.0017 (4)0
O40.0084 (5)0.0095 (6)0.0070 (4)00.0002 (4)0
O50.0048 (5)0.0054 (5)0.0138 (5)00.0016 (4)0
Bond lengths (Å) top
Na1—O22.4539 (15)Ga2—O1vi2.0574 (10)
Na1—O2i2.4539 (15)Ga2—O3vii1.9295 (9)
Na2—O4ii2.327 (12)Ga2—O3iii1.9295 (9)
Na2—O4iii2.327 (12)Ga2—O51.9263 (15)
Ga1—O11.8666 (14)Ga—O2vii2.0254 (10)
Ga1—O21.8344 (15)Ga—O2iii2.0254 (10)
Ga1—O5iv1.8210 (8)Ga—O31.8695 (15)
Ga1—O5ii1.8210 (8)Ga—O42.0389 (15)
Ga2—O12.0354 (14)Ga—O4vii1.9812 (10)
Ga2—O1v2.0574 (10)Ga—O4iii1.9812 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z+1; (iv) x1/2, y1/2, z; (v) x+1/2, y1/2, z; (vi) x+1/2, y+1/2, z; (vii) x+1/2, y1/2, z+1.
(173K-model-III) top
Crystal data top
Ga4.8Na0.8O10Ti1.2F(000) = 528
Mr = 570.5Dx = 5.010 (1) Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 854 reflections
a = 12.0848 (12) Åθ = 3.8–51.4°
b = 3.0101 (3) ŵ = 18.16 mm1
c = 10.4014 (9) ÅT = 173 K
β = 92.187 (5)°Prism, colorless
V = 378.09 (6) Å30.24 × 0.16 × 0.10 mm
Z = 2
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1749 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω scansθmax = 51.6°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.071, Tmax = 0.250k = 65
5581 measured reflectionsl = 2222
2159 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.029(Δ/σ)max = 0.010
wR(F2) = 0.067Δρmax = 3.10 e Å3
S = 1.06Δρmin = 2.21 e Å3
2159 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
60 parametersExtinction coefficient: 0.002039
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 378.09 (6) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.0848 (12) ŵ = 18.16 mm1
b = 3.0101 (3) ÅT = 173 K
c = 10.4014 (9) Å0.24 × 0.16 × 0.10 mm
β = 92.187 (5)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2159 independent reflections
Absorption correction: analytical
?
1749 reflections with I > 2σ(I)
Tmin = 0.071, Tmax = 0.250Rint = 0.060
5581 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02960 parameters
wR(F2) = 0.067Δρmax = 3.10 e Å3
S = 1.06Δρmin = 2.21 e Å3
2159 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.037 (3)0.433 (19)
Na200.223 (9)0.50.050 (6)0.189 (6)
Ga10.063739 (18)00.16364 (2)0.00414 (5)
Ga20.323600 (18)00.10136 (2)0.00433 (5)
Ga0.26469 (3)00.62574 (3)0.00595 (6)0.405 (3)
Ti0.26469 (3)00.62574 (3)0.00595 (6)0.595 (3)
O10.16412 (12)00.03180 (14)0.0049 (3)
O20.12989 (13)00.32544 (14)0.0063 (3)
O30.20427 (13)00.78856 (15)0.0059 (3)
O40.32473 (13)00.44577 (15)0.0068 (3)
O50.48034 (13)00.14274 (16)0.0063 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.022 (3)0.064 (8)0.028 (3)00.018 (3)0
Na20.011 (4)0.108 (16)0.029 (5)00.007 (3)0
Ga10.00350 (8)0.00442 (9)0.00450 (7)00.00002 (6)0
Ga20.00339 (9)0.00416 (8)0.00538 (7)00.00066 (6)0
Ga0.00797 (12)0.00557 (12)0.00433 (9)00.00034 (8)0
Ti0.00797 (12)0.00557 (12)0.00433 (9)00.00034 (8)0
O10.0040 (5)0.0054 (5)0.0052 (4)00.0002 (4)0
O20.0062 (5)0.0076 (6)0.0049 (4)00.0010 (4)0
O30.0077 (6)0.0052 (5)0.0046 (4)00.0007 (4)0
O40.0071 (6)0.0079 (6)0.0054 (4)00.0000 (4)0
O50.0039 (5)0.0044 (5)0.0105 (5)00.0013 (4)0
Bond lengths (Å) top
Na1—O22.4450 (16)Ga2—O1vi2.0546 (10)
Na1—O2i2.4450 (16)Ga2—O3vii1.9285 (10)
Na2—O4ii2.326 (9)Ga2—O3iii1.9285 (10)
Na2—O4iii2.326 (9)Ga2—O51.9264 (15)
Ga1—O11.8652 (15)Ga—O2vii2.0240 (11)
Ga1—O21.8354 (15)Ga—O2iii2.0240 (11)
Ga1—O5iv1.8198 (9)Ga—O31.8697 (16)
Ga1—O5ii1.8198 (9)Ga—O42.0332 (16)
Ga2—O12.0326 (15)Ga—O4vii1.9811 (10)
Ga2—O1v2.0546 (10)Ga—O4iii1.9811 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z+1; (iv) x1/2, y1/2, z; (v) x+1/2, y1/2, z; (vi) x+1/2, y+1/2, z; (vii) x+1/2, y1/2, z+1.
(123K-model-III) top
Crystal data top
Ga4.8Na0.8O10Ti1.2F(000) = 528
Mr = 570.5Dx = 5.009 (1) Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 871 reflections
a = 12.0828 (9) Åθ = 3.9–51.4°
b = 3.0099 (3) ŵ = 18.16 mm1
c = 10.4045 (7) ÅT = 123 K
β = 92.192 (4)°Prism, colorless
V = 378.11 (5) Å30.24 × 0.16 × 0.10 mm
Z = 2
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1752 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
ω scansθmax = 51.7°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.073, Tmax = 0.250k = 65
5596 measured reflectionsl = 2222
2160 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.028(Δ/σ)max = 0.008
wR(F2) = 0.065Δρmax = 2.92 e Å3
S = 1.04Δρmin = 1.99 e Å3
2160 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
60 parametersExtinction coefficient: 0.00195
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 378.11 (5) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.0828 (9) ŵ = 18.16 mm1
b = 3.0099 (3) ÅT = 123 K
c = 10.4045 (7) Å0.24 × 0.16 × 0.10 mm
β = 92.192 (4)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2160 independent reflections
Absorption correction: analytical
?
1752 reflections with I > 2σ(I)
Tmin = 0.073, Tmax = 0.250Rint = 0.059
5596 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02860 parameters
wR(F2) = 0.065Δρmax = 2.92 e Å3
S = 1.04Δρmin = 1.99 e Å3
2160 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.029 (2)0.410 (18)
Na200.217 (7)0.50.038 (4)0.197 (6)
Ga10.063745 (18)00.16375 (2)0.00363 (5)
Ga20.323584 (18)00.10129 (2)0.00381 (5)
Ga0.26467 (3)00.62569 (3)0.00534 (6)0.402 (3)
Ti0.26467 (3)00.62569 (3)0.00534 (6)0.598 (3)
O10.16419 (12)00.03201 (14)0.0044 (3)
O20.12999 (13)00.32565 (14)0.0059 (3)
O30.20432 (13)00.78878 (14)0.0054 (3)
O40.32455 (13)00.44570 (14)0.0065 (3)
O50.48025 (12)00.14286 (15)0.0056 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.018 (3)0.045 (6)0.026 (3)00.016 (2)0
Na20.008 (3)0.086 (11)0.018 (3)00.001 (2)0
Ga10.00310 (8)0.00387 (9)0.00392 (7)00.00001 (6)0
Ga20.00289 (8)0.00370 (8)0.00479 (7)00.00065 (6)0
Ga0.00708 (11)0.00500 (11)0.00395 (8)00.00026 (7)0
Ti0.00708 (11)0.00500 (11)0.00395 (8)00.00026 (7)0
O10.0036 (5)0.0049 (5)0.0048 (4)00.0001 (4)0
O20.0063 (5)0.0069 (6)0.0044 (4)00.0003 (4)0
O30.0077 (6)0.0045 (5)0.0041 (4)00.0008 (4)0
O40.0068 (6)0.0072 (6)0.0055 (4)00.0001 (4)0
O50.0035 (5)0.0038 (5)0.0092 (5)00.0011 (4)0
Bond lengths (Å) top
Na1—O22.4445 (15)Ga2—O1vi2.0557 (10)
Na1—O2i2.4445 (15)Ga2—O3vii1.9277 (9)
Na2—O4ii2.334 (8)Ga2—O3iii1.9277 (9)
Na2—O4iii2.334 (8)Ga2—O51.9256 (15)
Ga1—O11.8652 (15)Ga—O2vii2.0228 (10)
Ga1—O21.8372 (14)Ga—O2iii2.0228 (10)
Ga1—O5iv1.8202 (8)Ga—O31.8724 (15)
Ga1—O5ii1.8202 (8)Ga—O42.0332 (15)
Ga2—O12.0304 (14)Ga—O4vii1.9793 (10)
Ga2—O1v2.0557 (10)Ga—O4iii1.9793 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z+1; (iv) x1/2, y1/2, z; (v) x+1/2, y1/2, z; (vi) x+1/2, y+1/2, z; (vii) x+1/2, y1/2, z+1.
(299K-model-I) top
Crystal data top
Ga4.8Na0.8O10Ti1.2F(000) = 528
Mr = 570.5Dx = 4.997 (1) Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 967 reflections
a = 12.1008 (8) Åθ = 3.8–51.6°
b = 3.0113 (2) ŵ = 18.11 mm1
c = 10.4100 (6) ÅT = 299 K
β = 92.258 (4)°Prism, colorless
V = 379.04 (4) Å30.24 × 0.16 × 0.10 mm
Z = 2
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1785 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω scansθmax = 51.7°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.074, Tmax = 0.249k = 65
5633 measured reflectionsl = 2222
2168 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.028(Δ/σ)max = 0.009
wR(F2) = 0.069Δρmax = 2.86 e Å3
S = 1.18Δρmin = 1.95 e Å3
2168 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
60 parametersExtinction coefficient: 0.001697
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 379.04 (4) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.1008 (8) ŵ = 18.11 mm1
b = 3.0113 (2) ÅT = 299 K
c = 10.4100 (6) Å0.24 × 0.16 × 0.10 mm
β = 92.258 (4)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2168 independent reflections
Absorption correction: analytical
?
1785 reflections with I > 2σ(I)
Tmin = 0.074, Tmax = 0.249Rint = 0.060
5633 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02860 parameters
wR(F2) = 0.069Δρmax = 2.86 e Å3
S = 1.18Δρmin = 1.95 e Å3
2168 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.11680.800 (6)
Ga10.063721 (18)00.16342 (2)0.00548 (5)
Ga20.323689 (18)00.10155 (2)0.00568 (5)
Ga0.26463 (3)00.62589 (3)0.00755 (6)0.400 (3)
Ti0.26463 (3)00.62589 (3)0.00755 (6)0.600 (3)
O10.16416 (12)00.03187 (14)0.0060 (3)
O20.13005 (13)00.32495 (14)0.0078 (3)
O30.20436 (13)00.78849 (14)0.0071 (3)
O40.32465 (13)00.44564 (14)0.0082 (3)
O50.48027 (12)00.14294 (16)0.0081 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0208320.2918950.03854800.011280
Ga10.00490 (8)0.00561 (8)0.00592 (7)00.00005 (6)0
Ga20.00476 (9)0.00526 (8)0.00693 (7)00.00074 (6)0
Ga0.01014 (12)0.00702 (11)0.00549 (8)00.00043 (7)0
Ti0.01014 (12)0.00702 (11)0.00549 (8)00.00043 (7)0
O10.0049 (5)0.0071 (5)0.0061 (4)00.0001 (4)0
O20.0083 (5)0.0086 (6)0.0064 (4)00.0015 (4)0
O30.0105 (6)0.0056 (5)0.0053 (4)00.0017 (4)0
O40.0083 (5)0.0094 (6)0.0070 (4)00.0002 (4)0
O50.0048 (5)0.0055 (5)0.0138 (5)00.0015 (4)0
Bond lengths (Å) top
Na1—O22.4542 (15)Ga2—O3vi1.9296 (9)
Na1—O2i2.4542 (15)Ga2—O3vii1.9296 (9)
Ga1—O11.8665 (15)Ga2—O51.9265 (15)
Ga1—O21.8345 (15)Ga—O2vi2.0253 (11)
Ga1—O5ii1.8208 (8)Ga—O2vii2.0253 (11)
Ga1—O5iii1.8208 (8)Ga—O31.8694 (15)
Ga2—O12.0353 (14)Ga—O42.0385 (15)
Ga2—O1iv2.0575 (10)Ga—O4vi1.9812 (10)
Ga2—O1v2.0575 (10)Ga—O4vii1.9812 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y1/2, z; (iii) x1/2, y+1/2, z; (iv) x+1/2, y1/2, z; (v) x+1/2, y+1/2, z; (vi) x+1/2, y1/2, z+1; (vii) x+1/2, y+1/2, z+1.
(299K-model-II) top
Crystal data top
Ga4.8Na0.8O10Ti1.2F(000) = 528
Mr = 570.5Dx = 4.997 (1) Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 967 reflections
a = 12.1008 (8) Åθ = 3.8–51.6°
b = 3.0113 (2) ŵ = 18.11 mm1
c = 10.4100 (6) ÅT = 299 K
β = 92.258 (4)°Prism, colorless
V = 379.04 (4) Å30.24 × 0.16 × 0.10 mm
Z = 2
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1785 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω scansθmax = 51.7°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.074, Tmax = 0.249k = 65
5633 measured reflectionsl = 2222
2168 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.028(Δ/σ)max = 0.009
wR(F2) = 0.069Δρmax = 2.88 e Å3
S = 1.17Δρmin = 1.96 e Å3
2168 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
61 parametersExtinction coefficient: 0.001711
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 379.04 (4) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.1008 (8) ŵ = 18.11 mm1
b = 3.0113 (2) ÅT = 299 K
c = 10.4100 (6) Å0.24 × 0.16 × 0.10 mm
β = 92.258 (4)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2168 independent reflections
Absorption correction: analytical
?
1785 reflections with I > 2σ(I)
Tmin = 0.074, Tmax = 0.249Rint = 0.060
5633 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02861 parameters
wR(F2) = 0.069Δρmax = 2.88 e Å3
S = 1.17Δρmin = 1.96 e Å3
2168 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.060 (9)0.59 (6)
Na200.30 (3)0.50.059 (13)0.11 (3)
Ga10.063729 (18)00.16343 (2)0.00548 (4)
Ga20.323681 (18)00.10155 (2)0.00567 (5)
Ga0.26463 (3)00.62588 (3)0.00758 (6)0.403 (3)
Ti0.26463 (3)00.62588 (3)0.00758 (6)0.597 (3)
O10.16414 (12)00.03184 (13)0.0060 (3)
O20.13003 (13)00.32496 (14)0.0078 (3)
O30.20430 (13)00.78848 (13)0.0071 (3)
O40.32467 (13)00.44560 (14)0.0083 (3)
O50.48026 (12)00.14290 (16)0.0081 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.022 (2)0.13 (3)0.033 (3)00.016 (2)0
Na20.012 (6)0.09 (3)0.075 (18)00.019 (10)0
Ga10.00490 (8)0.00560 (8)0.00591 (7)00.00006 (6)0
Ga20.00476 (8)0.00526 (8)0.00693 (7)00.00074 (6)0
Ga0.01019 (12)0.00705 (11)0.00550 (8)00.00044 (7)0
Ti0.01019 (12)0.00705 (11)0.00550 (8)00.00044 (7)0
O10.0049 (5)0.0070 (5)0.0062 (4)00.0001 (3)0
O20.0083 (5)0.0087 (5)0.0064 (4)00.0015 (4)0
O30.0104 (6)0.0057 (5)0.0054 (4)00.0017 (4)0
O40.0084 (5)0.0095 (6)0.0070 (4)00.0002 (4)0
O50.0048 (5)0.0054 (5)0.0138 (5)00.0016 (4)0
Bond lengths (Å) top
Na1—O22.4540 (15)Ga2—O1vi2.0574 (10)
Na1—O2i2.4540 (15)Ga2—O3vii1.9295 (9)
Na2—O4ii2.26 (2)Ga2—O3iii1.9295 (9)
Na2—O4iii2.26 (2)Ga2—O51.9264 (15)
Ga1—O11.8665 (14)Ga—O2vii2.0254 (11)
Ga1—O21.8344 (15)Ga—O2iii2.0254 (11)
Ga1—O5iv1.8209 (8)Ga—O31.8695 (15)
Ga1—O5ii1.8209 (8)Ga—O42.0390 (15)
Ga2—O12.0355 (14)Ga—O4vii1.9812 (10)
Ga2—O1v2.0574 (10)Ga—O4iii1.9812 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z+1; (iv) x1/2, y1/2, z; (v) x+1/2, y1/2, z; (vi) x+1/2, y+1/2, z; (vii) x+1/2, y1/2, z+1.
(173K-model-I) top
Crystal data top
Ga4.8Na0.8O10Ti1.2F(000) = 528
Mr = 570.5Dx = 5.010 (1) Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 854 reflections
a = 12.0848 (12) Åθ = 3.8–51.4°
b = 3.0101 (3) ŵ = 18.16 mm1
c = 10.4014 (9) ÅT = 173 K
β = 92.187 (5)°Prism, colorless
V = 378.09 (6) Å30.24 × 0.16 × 0.10 mm
Z = 2
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1749 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω scansθmax = 51.6°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.071, Tmax = 0.250k = 65
5581 measured reflectionsl = 2222
2159 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.030(Δ/σ)max = 0.009
wR(F2) = 0.068Δρmax = 3.09 e Å3
S = 1.07Δρmin = 2.17 e Å3
2159 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
60 parametersExtinction coefficient: 0.002006
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 378.09 (6) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.0848 (12) ŵ = 18.16 mm1
b = 3.0101 (3) ÅT = 173 K
c = 10.4014 (9) Å0.24 × 0.16 × 0.10 mm
β = 92.187 (5)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2159 independent reflections
Absorption correction: analytical
?
1749 reflections with I > 2σ(I)
Tmin = 0.071, Tmax = 0.250Rint = 0.060
5581 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03060 parameters
wR(F2) = 0.068Δρmax = 3.09 e Å3
S = 1.07Δρmin = 2.17 e Å3
2159 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.10850.808 (6)
Ga10.063737 (19)00.16364 (2)0.00414 (5)
Ga20.323601 (18)00.10136 (2)0.00433 (5)
Ga0.26469 (3)00.62574 (3)0.00593 (6)0.404 (3)
Ti0.26469 (3)00.62574 (3)0.00593 (6)0.596 (3)
O10.16412 (12)00.03181 (14)0.0049 (3)
O20.12991 (13)00.32544 (15)0.0062 (3)
O30.20429 (13)00.78856 (15)0.0058 (3)
O40.32471 (13)00.44578 (15)0.0068 (3)
O50.48034 (13)00.14277 (17)0.0063 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0171580.2812740.02761500.0081050
Ga10.00349 (9)0.00443 (9)0.00450 (7)00.00002 (6)0
Ga20.00339 (9)0.00415 (9)0.00537 (7)00.00066 (6)0
Ga0.00794 (12)0.00555 (12)0.00432 (9)00.00033 (8)0
Ti0.00794 (12)0.00555 (12)0.00432 (9)00.00033 (8)0
O10.0040 (5)0.0055 (5)0.0051 (4)00.0002 (4)0
O20.0062 (5)0.0074 (6)0.0050 (4)00.0010 (4)0
O30.0078 (6)0.0052 (5)0.0046 (4)00.0007 (4)0
O40.0071 (6)0.0079 (6)0.0054 (5)00.0000 (4)0
O50.0039 (5)0.0044 (5)0.0105 (5)00.0013 (4)0
Bond lengths (Å) top
Na1—O22.4452 (16)Ga2—O3vi1.9285 (10)
Na1—O2i2.4452 (16)Ga2—O3vii1.9285 (10)
Ga1—O11.8651 (15)Ga2—O51.9264 (15)
Ga1—O21.8355 (15)Ga—O2vi2.0239 (11)
Ga1—O5ii1.8197 (9)Ga—O2vii2.0239 (11)
Ga1—O5iii1.8197 (9)Ga—O31.8695 (16)
Ga2—O12.0326 (15)Ga—O42.0331 (16)
Ga2—O1iv2.0547 (10)Ga—O4vi1.9811 (10)
Ga2—O1v2.0547 (10)Ga—O4vii1.9811 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y1/2, z; (iii) x1/2, y+1/2, z; (iv) x+1/2, y1/2, z; (v) x+1/2, y+1/2, z; (vi) x+1/2, y1/2, z+1; (vii) x+1/2, y+1/2, z+1.
(173K-model-II) top
Crystal data top
Ga4.8Na0.8O10Ti1.2F(000) = 528
Mr = 570.5Dx = 5.010 (1) Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 854 reflections
a = 12.0848 (12) Åθ = 3.8–51.4°
b = 3.0101 (3) ŵ = 18.16 mm1
c = 10.4014 (9) ÅT = 173 K
β = 92.187 (5)°Prism, colorless
V = 378.09 (6) Å30.24 × 0.16 × 0.10 mm
Z = 2
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1749 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω scansθmax = 51.6°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.071, Tmax = 0.250k = 65
5581 measured reflectionsl = 2222
2159 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.029(Δ/σ)max = 0.009
wR(F2) = 0.067Δρmax = 3.17 e Å3
S = 1.06Δρmin = 2.28 e Å3
2159 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
61 parametersExtinction coefficient: 0.002061
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 378.09 (6) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.0848 (12) ŵ = 18.16 mm1
b = 3.0101 (3) ÅT = 173 K
c = 10.4014 (9) Å0.24 × 0.16 × 0.10 mm
β = 92.187 (5)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2159 independent reflections
Absorption correction: analytical
?
1749 reflections with I > 2σ(I)
Tmin = 0.071, Tmax = 0.250Rint = 0.060
5581 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02961 parameters
wR(F2) = 0.067Δρmax = 3.17 e Å3
S = 1.06Δρmin = 2.28 e Å3
2159 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.030 (7)0.26 (10)
Na200.17 (3)0.50.064 (12)0.28 (5)
Ga10.063739 (18)00.16364 (2)0.00414 (5)
Ga20.323600 (18)00.10137 (2)0.00433 (5)
Ga0.26469 (3)00.62574 (3)0.00596 (6)0.406 (3)
Ti0.26469 (3)00.62574 (3)0.00596 (6)0.594 (3)
O10.16412 (12)00.03180 (14)0.0049 (3)
O20.12990 (13)00.32545 (14)0.0063 (3)
O30.20427 (13)00.78856 (15)0.0058 (3)
O40.32473 (13)00.44577 (15)0.0068 (3)
O50.48034 (13)00.14273 (16)0.0063 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.027 (8)0.035 (16)0.032 (7)00.028 (10)0
Na20.013 (3)0.15 (4)0.027 (4)00.003 (3)0
Ga10.00350 (8)0.00442 (9)0.00450 (7)00.00002 (6)0
Ga20.00339 (9)0.00416 (8)0.00538 (7)00.00066 (6)0
Ga0.00798 (12)0.00558 (12)0.00433 (9)00.00034 (8)0
Ti0.00798 (12)0.00558 (12)0.00433 (9)00.00034 (8)0
O10.0040 (5)0.0054 (5)0.0052 (4)00.0002 (4)0
O20.0062 (5)0.0076 (6)0.0049 (4)00.0010 (4)0
O30.0077 (6)0.0052 (5)0.0046 (4)00.0007 (4)0
O40.0072 (6)0.0079 (6)0.0054 (4)00.0000 (4)0
O50.0039 (5)0.0044 (5)0.0105 (5)00.0013 (4)0
Bond lengths (Å) top
Na1—O22.4450 (16)Ga2—O1v2.0546 (10)
Na1—O2i2.4450 (16)Ga2—O1vi2.0546 (10)
Na2—O22.499 (19)Ga2—O3vii1.9285 (10)
Na2—O2i2.499 (19)Ga2—O3iii1.9285 (10)
Na2—O4ii2.39 (4)Ga2—O51.9263 (15)
Na2—O4iii2.39 (4)Ga—O2vii2.0240 (11)
Ga1—O11.8652 (15)Ga—O2iii2.0240 (11)
Ga1—O21.8355 (15)Ga—O31.8697 (16)
Ga1—O5iv1.8198 (9)Ga—O42.0332 (16)
Ga1—O5ii1.8198 (9)Ga—O4vii1.9811 (10)
Ga2—O12.0326 (15)Ga—O4iii1.9811 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z+1; (iv) x1/2, y1/2, z; (v) x+1/2, y1/2, z; (vi) x+1/2, y+1/2, z; (vii) x+1/2, y1/2, z+1.
(123K-model-I) top
Crystal data top
Ga4.8Na0.8O10Ti1.2Z = 2
Mr = 570.5F(000) = 528
Monoclinic, C2/mDx = 5.009 (1) Mg m3
Hall symbol: -C 2yMo Kα radiation, λ = 0.71069 Å
a = 12.0828 (9) ÅCell parameters from 871 reflections
b = 3.0099 (3) ŵ = 18.16 mm1
c = 10.4045 (7) ÅT = 123 K
β = 92.192 (4)°Prism, colorless
V = 378.11 (5) Å30.24 × 0.16 × 0.10 mm
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1752 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
ω scansθmax = 51.7°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.073, Tmax = 0.250k = 65
5596 measured reflectionsl = 2222
2160 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.029(Δ/σ)max = 0.008
wR(F2) = 0.066Δρmax = 2.96 e Å3
S = 1.05Δρmin = 1.93 e Å3
2160 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
60 parametersExtinction coefficient: 0.001903
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 378.11 (5) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.0828 (9) ŵ = 18.16 mm1
b = 3.0099 (3) ÅT = 123 K
c = 10.4045 (7) Å0.24 × 0.16 × 0.10 mm
β = 92.192 (4)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2160 independent reflections
Absorption correction: analytical
?
1752 reflections with I > 2σ(I)
Tmin = 0.073, Tmax = 0.250Rint = 0.059
5596 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02960 parameters
wR(F2) = 0.066Δρmax = 2.96 e Å3
S = 1.05Δρmin = 1.93 e Å3
2160 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.1030.802 (6)
Ga10.063744 (18)00.16375 (2)0.00363 (5)
Ga20.323584 (18)00.10128 (2)0.00381 (5)
Ga0.26467 (3)00.62570 (3)0.00533 (6)0.401 (3)
Ti0.26467 (3)00.62570 (3)0.00533 (6)0.599 (3)
O10.16418 (12)00.03200 (14)0.0044 (3)
O20.13001 (13)00.32565 (14)0.0059 (3)
O30.20431 (13)00.78880 (14)0.0054 (3)
O40.32454 (13)00.44571 (15)0.0065 (3)
O50.48026 (12)00.14288 (16)0.0055 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0135260.2741170.02186900.0084620
Ga10.00310 (8)0.00388 (9)0.00391 (7)00.00001 (6)0
Ga20.00289 (9)0.00369 (8)0.00478 (7)00.00065 (6)0
Ga0.00705 (11)0.00500 (11)0.00394 (8)00.00025 (7)0
Ti0.00705 (11)0.00500 (11)0.00394 (8)00.00025 (7)0
O10.0036 (5)0.0049 (5)0.0047 (4)00.0001 (4)0
O20.0063 (5)0.0067 (6)0.0045 (4)00.0003 (4)0
O30.0078 (6)0.0046 (5)0.0041 (4)00.0008 (4)0
O40.0067 (6)0.0073 (6)0.0055 (4)00.0001 (4)0
O50.0036 (5)0.0037 (5)0.0092 (5)00.0010 (4)0
Bond lengths (Å) top
Na1—O22.4446 (15)Ga2—O3vi1.9277 (9)
Na1—O2i2.4446 (15)Ga2—O3vii1.9277 (9)
Ga1—O11.8652 (15)Ga2—O51.9258 (15)
Ga1—O21.8373 (15)Ga—O2vi2.0227 (10)
Ga1—O5ii1.8201 (8)Ga—O2vii2.0227 (10)
Ga1—O5iii1.8201 (8)Ga—O31.8725 (15)
Ga2—O12.0305 (14)Ga—O42.0332 (16)
Ga2—O1iv2.0556 (10)Ga—O4vi1.9792 (10)
Ga2—O1v2.0556 (10)Ga—O4vii1.9792 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y1/2, z; (iii) x1/2, y+1/2, z; (iv) x+1/2, y1/2, z; (v) x+1/2, y+1/2, z; (vi) x+1/2, y1/2, z+1; (vii) x+1/2, y+1/2, z+1.
(123K-model-II) top
Crystal data top
Ga4.8Na0.8O10Ti1.2Z = 2
Mr = 570.5F(000) = 528
Monoclinic, C2/mDx = 5.009 (1) Mg m3
Hall symbol: -C 2yMo Kα radiation, λ = 0.71069 Å
a = 12.0828 (9) ÅCell parameters from 871 reflections
b = 3.0099 (3) ŵ = 18.16 mm1
c = 10.4045 (7) ÅT = 123 K
β = 92.192 (4)°Prism, colorless
V = 378.11 (5) Å30.24 × 0.16 × 0.10 mm
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
1752 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
ω scansθmax = 51.7°, θmin = 2.0°
Absorption correction: analytical
?
h = 2421
Tmin = 0.073, Tmax = 0.250k = 65
5596 measured reflectionsl = 2222
2160 independent reflections
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2)
R[F2 > 2σ(F2)] = 0.028(Δ/σ)max = 0.009
wR(F2) = 0.065Δρmax = 2.91 e Å3
S = 1.04Δρmin = 1.99 e Å3
2160 reflectionsExtinction correction: B-C type 2 (Becker & Coppens, 1974)
61 parametersExtinction coefficient: 0.001962
Crystal data top
Ga4.8Na0.8O10Ti1.2V = 378.11 (5) Å3
Mr = 570.5Z = 2
Monoclinic, C2/mMo Kα radiation
a = 12.0828 (9) ŵ = 18.16 mm1
b = 3.0099 (3) ÅT = 123 K
c = 10.4045 (7) Å0.24 × 0.16 × 0.10 mm
β = 92.192 (4)°
Data collection top
Bruker SMART APEX CCD areadetector
diffractometer
2160 independent reflections
Absorption correction: analytical
?
1752 reflections with I > 2σ(I)
Tmin = 0.073, Tmax = 0.250Rint = 0.059
5596 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02861 parameters
wR(F2) = 0.065Δρmax = 2.91 e Å3
S = 1.04Δρmin = 1.99 e Å3
2160 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Na1000.50.027 (6)0.34 (11)
Na200.20 (3)0.50.044 (11)0.23 (5)
Ga10.063745 (18)00.16375 (2)0.00363 (5)
Ga20.323584 (18)00.10129 (2)0.00381 (5)
Ga0.26467 (3)00.62569 (3)0.00535 (6)0.402 (3)
Ti0.26467 (3)00.62569 (3)0.00535 (6)0.598 (3)
O10.16419 (12)00.03201 (14)0.0044 (3)
O20.12999 (13)00.32565 (14)0.0059 (3)
O30.20431 (13)00.78878 (14)0.0054 (3)
O40.32455 (13)00.44570 (14)0.0065 (3)
O50.48025 (12)00.14286 (15)0.0056 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.019 (5)0.034 (15)0.028 (5)00.019 (6)0
Na20.009 (3)0.11 (3)0.018 (3)00.000 (3)0
Ga10.00310 (8)0.00387 (9)0.00392 (7)00.00001 (6)0
Ga20.00289 (8)0.00370 (8)0.00479 (7)00.00065 (6)0
Ga0.00708 (12)0.00501 (11)0.00396 (8)00.00026 (7)0
Ti0.00708 (12)0.00501 (11)0.00396 (8)00.00026 (7)0
O10.0036 (5)0.0049 (5)0.0048 (4)00.0001 (4)0
O20.0063 (5)0.0069 (6)0.0044 (4)00.0003 (4)0
O30.0077 (6)0.0045 (5)0.0041 (4)00.0008 (4)0
O40.0068 (6)0.0072 (6)0.0055 (4)00.0001 (4)0
O50.0035 (5)0.0038 (5)0.0092 (5)00.0011 (4)0
Bond lengths (Å) top
Na1—O22.4445 (15)Ga2—O1vi2.0557 (10)
Na1—O2i2.4445 (15)Ga2—O3vii1.9277 (9)
Na2—O4ii2.36 (4)Ga2—O3iii1.9277 (9)
Na2—O4iii2.36 (4)Ga2—O51.9256 (15)
Ga1—O11.8652 (15)Ga—O2vii2.0228 (10)
Ga1—O21.8372 (14)Ga—O2iii2.0228 (10)
Ga1—O5iv1.8202 (8)Ga—O31.8724 (15)
Ga1—O5ii1.8202 (8)Ga—O42.0332 (15)
Ga2—O12.0304 (14)Ga—O4vii1.9793 (10)
Ga2—O1v2.0557 (10)Ga—O4iii1.9793 (10)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z+1; (iv) x1/2, y1/2, z; (v) x+1/2, y1/2, z; (vi) x+1/2, y+1/2, z; (vii) x+1/2, y1/2, z+1.

Experimental details

(299K-model-III)(173K-model-III)(123K-model-III)(299K-model-I)
Crystal data
Chemical formulaGa4.8Na0.8O10Ti1.2Ga4.8Na0.8O10Ti1.2Ga4.8Na0.8O10Ti1.2Ga4.8Na0.8O10Ti1.2
Mr570.5570.5570.5570.5
Crystal system, space groupMonoclinic, C2/mMonoclinic, C2/mMonoclinic, C2/mMonoclinic, C2/m
Temperature (K)299173123299
a, b, c (Å)12.1008 (8), 3.0113 (2), 10.4100 (6)12.0848 (12), 3.0101 (3), 10.4014 (9)12.0828 (9), 3.0099 (3), 10.4045 (7)12.1008 (8), 3.0113 (2), 10.4100 (6)
β (°) 92.258 (4) 92.187 (5) 92.192 (4) 92.258 (4)
V3)379.04 (4)378.09 (6)378.11 (5)379.04 (4)
Z2222
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)18.1118.1618.1618.11
Crystal size (mm)0.24 × 0.16 × 0.100.24 × 0.16 × 0.100.24 × 0.16 × 0.100.24 × 0.16 × 0.10
Data collection
DiffractometerBruker SMART APEX CCD areadetector
diffractometer
Bruker SMART APEX CCD areadetector
diffractometer
Bruker SMART APEX CCD areadetector
diffractometer
Bruker SMART APEX CCD areadetector
diffractometer
Absorption correctionAnalyticalAnalyticalAnalyticalAnalytical
Tmin, Tmax0.074, 0.2490.071, 0.2500.073, 0.2500.074, 0.249
No. of measured, independent and
observed [I > 2σ(I)] reflections
5633, 2168, 1785 5581, 2159, 1749 5596, 2160, 1752 5633, 2168, 1785
Rint0.0600.0600.0590.060
(sin θ/λ)max1)1.1041.1021.1041.104
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.069, 1.17 0.029, 0.067, 1.06 0.028, 0.065, 1.04 0.028, 0.069, 1.18
No. of reflections2168215921602168
No. of parameters60606060
No. of restraints????
Δρmax, Δρmin (e Å3)2.88, 1.953.10, 2.212.92, 1.992.86, 1.95


(299K-model-II)(173K-model-I)(173K-model-II)(123K-model-I)
Crystal data
Chemical formulaGa4.8Na0.8O10Ti1.2Ga4.8Na0.8O10Ti1.2Ga4.8Na0.8O10Ti1.2Ga4.8Na0.8O10Ti1.2
Mr570.5570.5570.5570.5
Crystal system, space groupMonoclinic, C2/mMonoclinic, C2/mMonoclinic, C2/mMonoclinic, C2/m
Temperature (K)299173173123
a, b, c (Å)12.1008 (8), 3.0113 (2), 10.4100 (6)12.0848 (12), 3.0101 (3), 10.4014 (9)12.0848 (12), 3.0101 (3), 10.4014 (9)12.0828 (9), 3.0099 (3), 10.4045 (7)
β (°) 92.258 (4) 92.187 (5) 92.187 (5) 92.192 (4)
V3)379.04 (4)378.09 (6)378.09 (6)378.11 (5)
Z2222
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)18.1118.1618.1618.16
Crystal size (mm)0.24 × 0.16 × 0.100.24 × 0.16 × 0.100.24 × 0.16 × 0.100.24 × 0.16 × 0.10
Data collection
DiffractometerBruker SMART APEX CCD areadetector
diffractometer
Bruker SMART APEX CCD areadetector
diffractometer
Bruker SMART APEX CCD areadetector
diffractometer
Bruker SMART APEX CCD areadetector
diffractometer
Absorption correctionAnalyticalAnalyticalAnalyticalAnalytical
Tmin, Tmax0.074, 0.2490.071, 0.2500.071, 0.2500.073, 0.250
No. of measured, independent and
observed [I > 2σ(I)] reflections
5633, 2168, 1785 5581, 2159, 1749 5581, 2159, 1749 5596, 2160, 1752
Rint0.0600.0600.0600.059
(sin θ/λ)max1)1.1041.1021.1021.104
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.069, 1.17 0.030, 0.068, 1.07 0.029, 0.067, 1.06 0.029, 0.066, 1.05
No. of reflections2168215921592160
No. of parameters61606160
No. of restraints????
Δρmax, Δρmin (e Å3)2.88, 1.963.09, 2.173.17, 2.282.96, 1.93


(123K-model-II)
Crystal data
Chemical formulaGa4.8Na0.8O10Ti1.2
Mr570.5
Crystal system, space groupMonoclinic, C2/m
Temperature (K)123
a, b, c (Å)12.0828 (9), 3.0099 (3), 10.4045 (7)
β (°) 92.192 (4)
V3)378.11 (5)
Z2
Radiation typeMo Kα
µ (mm1)18.16
Crystal size (mm)0.24 × 0.16 × 0.10
Data collection
DiffractometerBruker SMART APEX CCD areadetector
diffractometer
Absorption correctionAnalytical
Tmin, Tmax0.073, 0.250
No. of measured, independent and
observed [I > 2σ(I)] reflections
5596, 2160, 1752
Rint0.059
(sin θ/λ)max1)1.104
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.065, 1.04
No. of reflections2160
No. of parameters61
No. of restraints?
Δρmax, Δρmin (e Å3)2.91, 1.99

Computer programs: (Jana2000; Petricek and Dusek, 2000).

Selected bond lengths (Å) for (299K-model-II) top
Ga—O42.0390 (15)Ga—O4ii1.9812 (10)
Ga—O4i1.9812 (10)
Symmetry codes: (i) x+1/2, y1/2, z+1; (ii) x+1/2, y+1/2, z+1.
 

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