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In this article, the structural refinement, morphology and optical properties of barium strontium molybdate [(Ba1-xSrx)MoO4 with x = 0, 0.25, 0.50, 0.75 and 1] crystals, synthesized by the co-precipitation (drop-by-drop) method, are reported. The crystals obtained were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, and Fourier transform-Raman (FT-Raman) and Fourier transform-infrared (FT-IR) spectroscopies. The shapes of the crystals were observed by means of field-emission scanning electron microscopy (FE-SEM). The optical properties were investigated using ultraviolet-visible (UV-Vis) absorption spectroscopy and photoluminescence (PL) measurements. XRD patterns, Rietveld refinement, and FT-Raman and FT-IR spectra showed that all of the crystals are monophasic with a scheelite-type tetragonal structure. The refined lattice parameters and atomic positions were employed to model the [BaO8], [SrO8] and [MoO4] clusters in the tetragonal lattices. The FE-SEM images indicate that increased x content produces a decrease in the crystal size and modifications in the crystal shape. UV-Vis spectra indicated a decrease in the optical band gap with an increase in x in the (Ba1-xSrx)MoO4 crystals. Finally, a decrease in the intensity of PL emission is apparent with an increase in x up to 0.75 in the (Ba1-xSrx)MoO4 crystal lattice when excited by a wavelength of 350 nm, probably associated with the degree of structural order-disorder.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813020335/aj5215sup1.cif
Contains datablocks global, BMO_DIP_CP_publ

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Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813020335/aj5215sup2.cif
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Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813020335/aj5215sup3.cif
Contains datablocks global, BA050_DIP_CP_publ

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Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813020335/aj5215sup4.cif
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Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889813020335/aj5215sup5.cif
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Supplementary figures

Computing details top

Data collection: Jade; data reduction: Jade; program(s) used to solve structure: xx; program(s) used to refine structure: GSAS.

xx top
Crystal data top
BaO4Moxx
Mr = 297.27Dx = 4.934 Mg m3
Tetragonal, I41/aMelting point: 1761 K
Hall symbol: -I4adCuKα, CuKα radiation
a = 5.58483 (2) ÅT = 298 K
c = 12.82922 (9) ÅParticle morphology: irregular
V = 400.15 (1) Å3white
Z = 4Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min1
F(000) = 276
Data collection top
Rigaku AFC-7R
diffractometer
Jade monochromator
Radiation source: Cu, CopperScan method: energy dispersive
Refinement top
Least-squares matrix: full21 parameters
R(F) = 0.0660 restraints
R(F2) = 0.04185(Δ/σ)max = 0.05
5001 data pointsBackground function: GSAS Background function number 1 with 9 terms. Shifted Chebyshev function of 1st kind 1: 82.4781 2: -29.2710 3: 40.6631 4: -23.7703 5: 20.0941 6: -9.13217 7: 5.39574 8: -3.56143 9: -0.331675
Profile function: CW Profile function number 4 with 17 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 32.314 #3(GW) = 10.012 #4(GP) = 0.000 #5(LX) = 3.784 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -31.1719 #9(sfec) = 0.00 #10(S/L) = 0.0401 #11(H/L) = 0.0353 #12(eta) = 0.7500 #13(S400 ) = 2.9E-03 #14(S004 ) = 7.1E-05 #15(S220 ) = -1.0E-03 #16(S202 ) = -2.3E-04 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0
Special details top

Geometry. xx

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba10.00.250.6250.0125*
Mo10.00.250.1250.0125*
O10.228310.135360.049960.0125*
Geometric parameters (Å, º) top
Ba1—O1i2.8037 (1)Mo1—O11.7212 (1)
Ba1—O1ii2.7840 (1)Mo1—O1ix1.7212 (1)
Ba1—O1iii2.8037 (1)Mo1—O1x1.7212 (1)
Ba1—O1iv2.7840 (1)Mo1—O1xi1.7212 (1)
Ba1—O1v2.8037 (1)O1—Ba1xii2.7840 (1)
Ba1—O1vi2.7840 (1)O1—Ba1xiii2.8037 (1)
Ba1—O1vii2.7840 (1)O1—Mo11.7212 (1)
Ba1—O1viii2.8037 (1)
Ba1xiv—Ba1—Ba1xv82.0884 (5)Ba1xvii—Ba1—O1xix127.9028 (1)
Ba1xiv—Ba1—Ba1xvi124.6682 (3)O1i—Ba1—O1ii145.0511 (1)
Ba1xiv—Ba1—Ba1xvii124.6682 (3)O1i—Ba1—O1iii96.7709 (1)
Ba1xiv—Ba1—O1i127.9028 (1)O1i—Ba1—O1v139.8361 (3)
Ba1xiv—Ba1—O1ii40.6155 (2)O1i—Ba1—O1xx74.5749 (4)
Ba1xiv—Ba1—O1iii104.1866 (3)O1i—Ba1—O1vii66.7173 (1)
Ba1xiv—Ba1—O1xviii104.4896 (4)O1i—Ba1—O1xix96.7709 (1)
Ba1xiv—Ba1—O1v84.4686 (3)O1ii—Ba1—O1iii66.7173 (1)
Ba1xiv—Ba1—O1xix40.2694O1ii—Ba1—O1xviii130.5464 (3)
Ba1xv—Ba1—Ba1xvi124.6682 (3)O1ii—Ba1—O1v74.5749 (4)
Ba1xv—Ba1—Ba1xvii124.6682 (3)O1ii—Ba1—O1vii130.5464 (3)
Ba1xv—Ba1—O1i84.4686 (3)O1ii—Ba1—O1xix80.8849 (2)
Ba1xv—Ba1—O1ii62.8011 (3)O1iii—Ba1—O1xviii145.0511 (1)
Ba1xv—Ba1—O1iii40.2694O1iii—Ba1—O1v96.7709 (1)
Ba1xv—Ba1—O1xviii165.0103 (1)O1iii—Ba1—O1xx80.8849 (2)
Ba1xv—Ba1—O1v127.9028 (1)O1iii—Ba1—O1vii74.5749 (4)
Ba1xv—Ba1—O1xx40.6155 (2)O1iii—Ba1—O1xix139.8361 (3)
Ba1xv—Ba1—O1vii104.4896 (4)O1v—Ba1—O1xix96.7709 (1)
Ba1xv—Ba1—O1xix104.1866 (3)O1—Mo1—O1ix108.2303 (2)
Ba1xvi—Ba1—Ba1xvii82.0884 (5)O1—Mo1—O1xxi111.9826 (4)
Ba1xvi—Ba1—O1ii165.0103 (1)O1—Mo1—O1xxii108.2303 (2)
Ba1xvi—Ba1—O1iii127.9028 (1)O1ix—Mo1—O1xxi108.2303 (2)
Ba1xvi—Ba1—O1v104.1866 (3)O1ix—Mo1—O1xxii111.9826 (4)
Ba1xvi—Ba1—O1xix84.4686 (3)O1xxi—Mo1—O1xxii108.2303 (2)
Ba1xvii—Ba1—O1i104.1866 (3)Ba1xii—O1—Ba1xiii99.1151 (2)
Ba1xvii—Ba1—O1ii104.4896 (4)Ba1xii—O1—Mo1140.2804 (1)
Ba1xvii—Ba1—O1iii84.4686 (3)Ba1xiii—O1—Mo1119.6291 (3)
Ba1xvii—Ba1—O1v40.2694
Symmetry codes: (i) x+1/2, y, z+1/2; (ii) y1/4, x+3/4, z+3/4; (iii) y+1/4, x+3/4, z+3/4; (iv) x1/2, y, z+1/2; (v) x1/2, y+1/2, z+1/2; (vi) y+1/4, x1/4, z+3/4; (vii) x1/2, y1/2, z1/2; (viii) y5/4, x5/4, z1/4; (ix) y+1/4, x+1/4, z+1/4; (x) x, y+1/2, z; (xi) y5/4, x3/4, z3/4; (xii) y+3/4, x+1/4, z3/4; (xiii) x+1/2, y, z1/2; (xiv) y1/4, x+1/4, z+1/4; (xv) y+3/4, x+1/4, z+1/4; (xvi) y1/4, x1/4, z1/4; (xvii) y1/4, x+3/4, z1/4; (xviii) x1/2, y1, z+1/2; (xix) y1/4, x1/4, z+3/4; (xx) y7/4, x5/4, z1/4; (xxi) x2, y1/2, z2; (xxii) y1/4, x3/4, z3/4.
 
xx top
Crystal data top
Ba0.73Sr0.27O4Moxx
Mr = 283.70Dx = 4.934 Mg m3
Tetragonal, I41/aMelting point: 1761 K
Hall symbol: -I4adCu Kα, Cu Kα radiation
a = 5.54906 (5) ÅT = 298 K
c = 12.6680 (2) ÅParticle morphology: irregular
V = 390.07 (1) Å3white
Z = 4Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min1
F(000) = 276
Data collection top
Rigaku AFC-7R
diffractometer
Jade monochromator
Radiation source: Cu, CopperScan method: energy dispersive
Refinement top
Least-squares matrix: full24 parameters
R(F) = 0.0660 restraints
R(F2) = 0.03415(Δ/σ)max = 0.06
5001 data pointsBackground function: GSAS Background function number 1 with 12 terms. Shifted Chebyshev function of 1st kind 1: 133.100 2: -70.4813 3: 61.0307 4: -27.0198 5: 20.2030 6: 0.206379 7: 5.70022 8: -7.13785 9: 7.08506 10: -9.53030 11: 10.9561 12: 0.636549
Profile function: CW Profile function number 4 with 17 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 325.771 #3(GW) = 1.881 #4(GP) = 0.000 #5(LX) = 2.577 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -19.1050 #9(sfec) = 0.00 #10(S/L) = 0.0520 #11(H/L) = 0.0065 #12(eta) = 1.0000 #13(S400 ) = 2.0E-01 #14(S004 ) = 5.5E-02 #15(S220 ) = -8.4E-02 #16(S202 ) = -3.5E-03 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0
Special details top

Geometry. xx

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba10.00.250.6250.01182*0.727
Mo10.00.250.1250.01258*
O10.234510.128890.04890.01952*
SR10.00.250.6250.00985*0.273
Geometric parameters (Å, º) top
Ba1—Ba1i4.2105 (1)Mo1—O1xiii1.7534 (1)
Ba1—Ba1ii4.2105 (1)O1—Ba1xiv2.7341 (1)
Ba1—Mo1iii3.9238 (1)O1—Ba1xv2.7423 (1)
Ba1—Mo1iv3.9238 (1)O1—Mo11.7534 (1)
Ba1—Mo1v3.9238 (1)O1—SR4xiv2.7341 (1)
Ba1—O1v2.7423 (1)O1—SR4xv2.7423 (1)
Ba1—O1vi2.7341 (1)SR4—O1v2.7423 (1)
Ba1—O1vii2.7423 (1)SR4—O1vi2.7341 (1)
Ba1—O1viii2.7341 (1)SR4—O1vii2.7423 (1)
Ba1—O1ix2.7423 (1)SR4—O1viii2.7341 (1)
Ba1—O1x2.7341 (1)SR4—O1ix2.7423 (1)
Mo1—O11.7534 (1)SR4—O1x2.7341 (1)
Mo1—O1xi1.7534 (1)SR4—O1xvi2.7341 (1)
Mo1—O1xii1.7534 (1)SR4—O1xvii2.7423 (1)
Ba1xviii—Ba1—Ba1xix82.867 (2)SR4xviii—Ba1—SR4xix82.4414 (11)
Ba1xviii—Ba1—Ba1i124.2002 (13)SR4xviii—Ba1—SR4i124.4558 (7)
Ba1xviii—Ba1—O1v128.2009 (1)SR4xviii—Ba1—SR4ii124.4558 (7)
Ba1xviii—Ba1—O1vi39.8217 (5)Ba1xviii—Sr1—Sr1xviii0.0
Ba1xviii—Ba1—O1vii103.9342 (8)Ba1xviii—Sr1—Sr1xix82.867 (2)
Ba1xviii—Ba1—O1xx104.5368 (10)Ba1xviii—Sr1—Sr1i124.2002 (13)
Ba1xviii—Ba1—O1ix84.8600 (7)Ba1xix—Sr1—Ba1i124.2002 (13)
Ba1xviii—Ba1—O1xxi63.6340 (8)Ba1xix—Sr1—Ba1ii124.2002 (13)
Ba1xviii—Ba1—O1xvi163.9751 (2)Ba1ii—Sr1—Sr1xix124.2002 (13)
Ba1xviii—Ba1—O1xxii39.6785O1—Mo1—O1xi107.5946 (5)
Ba1xviii—Ba1—SR4ii124.4558 (7)O1v—SR4—O1vi145.9364 (1)
Ba1xix—Ba1—Ba1i124.4558 (7)O1v—SR4—O1vii97.0985 (2)
Ba1xix—Ba1—Ba1ii124.4558 (7)O1v—SR4—O1xx79.5003 (5)
O1v—Ba1—O1vi145.9364 (1)O1v—SR4—O1ix138.8376 (7)
O1v—Ba1—O1vii97.0985 (2)O1v—SR4—O1xxi74.8163 (9)
O1v—Ba1—O1xx79.5003 (5)O1v—SR4—O1xvi67.4015 (3)
O1v—Ba1—SR4xviii128.2009 (1)O1v—SR4—O1xxii97.0985 (2)
O1v—Ba1—SR4xix84.8600 (7)O1vi—SR4—O1vii67.4015 (3)
O1v—Ba1—SR4i39.6785O1vi—SR4—O1xx130.4846 (7)
O1v—Ba1—SR4ii103.9342 (8)O1vi—SR4—O1ix74.8163 (9)
O1v—Ba1—O1ix138.8376 (7)O1vi—SR4—O1xxi72.6332 (11)
O1v—Ba1—O1xxii97.0985 (2)O1vi—SR4—O1xvi130.4846 (7)
O1vi—Ba1—SR4xviii39.8217 (5)O1vi—SR4—O1xxii79.5003 (5)
O1vi—Ba1—SR4xix63.6340 (8)O1vii—SR4—O1xx145.9364 (1)
O1vi—Ba1—SR4i163.9751 (2)O1vii—SR4—O1ix97.0985 (2)
O1vi—Ba1—SR4ii104.5368 (10)O1vii—SR4—O1xxi79.5003 (5)
O1vi—Ba1—O1ix74.8163 (9)O1vii—SR4—O1xvi74.8163 (9)
O1vii—Ba1—O1xx145.9364 (1)O1vii—SR4—O1xxii138.8376 (7)
O1vii—Ba1—O1ix97.0985 (2)O1xx—SR4—O1ix67.4015 (3)
O1vii—Ba1—O1xxi79.5003 (5)O1xx—SR4—O1xxi130.4846 (7)
O1vii—Ba1—O1xvi74.8163 (9)O1xx—SR4—O1xvi72.6332 (11)
O1vii—Ba1—O1xxii138.8376 (7)O1xx—SR4—O1xxii74.8163 (9)
O1ix—Ba1—O1xxii97.0985 (2)O1ix—SR4—O1xxi145.9364 (1)
O1xx—Ba1—O1ix67.4015 (3)O1ix—SR4—O1xvi79.5003 (5)
O1xx—Ba1—O1xxi130.4846 (7)O1ix—SR4—O1xxii97.0985 (2)
O1xx—Ba1—O1xvi72.6332 (11)O1xxi—SR4—O1xvi130.4846 (7)
O1xx—Ba1—O1xxii74.8163 (9)O1xxi—SR4—O1xxii67.4015 (3)
O1xxiii—Ba1—SR4xix104.5368 (10)O1xvi—SR4—O1xxii145.9364 (1)
O1xxiii—Ba1—SR4i63.6340 (8)SR4xix—SR4—SR4ii124.4558 (7)
O1xxiii—Ba1—SR4ii39.8217 (5)SR4i—SR4—SR4ii82.4414 (11)
O1xxiv—Ba1—SR4xviii39.6785
Symmetry codes: (i) y1/4, x1/4, z1/4; (ii) y1/4, x+3/4, z1/4; (iii) x1/2, y, z+1/2; (iv) x1/2, y+1, z+1/2; (v) x+1/2, y, z+1/2; (vi) y1/4, x+3/4, z+3/4; (vii) y+1/4, x+3/4, z+3/4; (viii) x1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) y+1/4, x1/4, z+3/4; (xi) y+1/4, x+1/4, z+1/4; (xii) x, y+1/2, z; (xiii) y5/4, x3/4, z3/4; (xiv) y+3/4, x+1/4, z3/4; (xv) x+1/2, y, z1/2; (xvi) x1/2, y1/2, z1/2; (xvii) y5/4, x5/4, z1/4; (xviii) y1/4, x+1/4, z+1/4; (xix) y+3/4, x+1/4, z+1/4; (xx) x1/2, y1, z+1/2; (xxi) y7/4, x5/4, z1/4; (xxii) y1/4, x1/4, z+3/4; (xxiii) x+3/2, y+1/2, z+1/2; (xxiv) y+7/4, x+3/4, z+7/4.
 
xx top
Crystal data top
Ba0.41Sr0.59O4Moxx
Mr = 267.86Dx = 4.934 Mg m3
Tetragonal, I41/aMelting point: 1761 K
Hall symbol: -I4adCu Kα, Cu Kα radiation
a = 5.50729 (9) ÅT = 298 K
c = 12.4789 (4) ÅParticle morphology: irregular
V = 378.49 (1) Å3white
Z = 4Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min1
F(000) = 276
Data collection top
Rigaku AFC-7R
diffractometer
Jade monochromator
Radiation source: Cu, CopperScan method: energy dispersive
Refinement top
Least-squares matrix: full20 parameters
R(F) = 0.0610 restraints
R(F2) = 0.03355(Δ/σ)max = 0.02
5001 data pointsBackground function: GSAS Background function number 1 with 11 terms. Shifted Chebyshev function of 1st kind 1: 138.847 2: -41.3540 3: 48.4253 4: -23.0435 5: 26.7642 6: -6.69454 7: 11.7230 8: -6.70952 9: 5.36933 10: -7.97504 11: 9.20943
Profile function: CW Profile function number 4 with 17 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 580.578 #3(GW) = 7.596 #4(GP) = 0.000 #5(LX) = 1.803 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -17.0838 #9(sfec) = 0.00 #10(S/L) = 0.0230 #11(H/L) = 0.0179 #12(eta) = 0.7500 #13(S400 ) = 3.6E+00 #14(S004 ) = 7.0E-01 #15(S220 ) = 2.0E-02 #16(S202 ) = 6.4E-01 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0
Special details top

Geometry. xx

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba10.00.250.6250.01691*0.40845
Mo10.00.250.1250.02176*
O10.228560.126590.051650.0271*
Sr10.00.250.6250.01484*0.59155
Geometric parameters (Å, º) top
Ba1—Ba1i4.1612 (1)Mo1—O1xviii1.6983 (1)
Ba1—Ba1ii4.1612 (1)Mo1—Sr1xix3.8942 (1)
Ba1—Ba1iii4.1612 (1)O1—Ba1xx2.7489 (1)
Ba1—Ba1iv4.1612 (1)O1—Ba1xvi2.7155 (1)
Ba1—Mo1v3.8942 (1)O1—Mo11.6983 (1)
Ba1—Mo1vi3.8942 (1)O1—Sr1xx2.7489 (1)
Ba1—Mo1vii3.8942 (1)O1—Sr1xvi2.7155 (1)
Ba1—Mo1viii3.8942 (1)Sr1—Ba1iii4.1612 (1)
Ba1—O1vii2.7155 (1)Sr1—O1vii2.7155 (1)
Ba1—O1ix2.7489 (1)Sr1—O1ix2.7489 (1)
Ba1—O1x2.7155 (1)Sr1—O1x2.7155 (1)
Ba1—O1xi2.7489 (1)Sr1—O1xi2.7489 (1)
Ba1—O1xii2.7155 (1)Sr1—O1xii2.7155 (1)
Ba1—O1xiii2.7489 (1)Sr1—O1xiii2.7489 (1)
Ba1—O1xiv2.7489 (1)Sr1—O1xiv2.7489 (1)
Ba1—O1xv2.7155 (1)Sr1—O1xv2.7155 (1)
Ba1—Sr1ii4.1612 (1)Sr1—Sr1i4.1612 (1)
Mo1—Ba1xvi3.8942 (1)Sr1—Sr1ii4.1612 (1)
Mo1—O11.6983 (1)Sr1—Sr1iii4.1612 (1)
Mo1—O1xvii1.6983 (1)Sr1—Sr1iv4.1612 (1)
Ba1i—Ba1—Ba1ii82.867 (2)Ba1iv—Sr1—O1ix103.967 (2)
Ba1i—Ba1—Ba1iii124.2002 (13)Ba1iv—Sr1—O1x83.5922 (13)
Ba1i—Ba1—Ba1iv124.2002 (13)Ba1iv—Sr1—O1xii40.7015
Ba1i—Ba1—O1vii128.0972 (2)O1xxiv—Sr1—Sr1ii163.9699 (4)
Ba1i—Ba1—O1ix40.1056 (10)O1vii—Sr1—O1ix145.2620 (3)
Ba1i—Ba1—O1x104.6387 (15)O1vii—Sr1—O1x96.5232 (4)
Ba1i—Ba1—O1xxi103.967 (2)O1vii—Sr1—O1xii140.6051 (14)
Ba1i—Ba1—O1xii83.5922 (13)O1vii—Sr1—O1xxiii96.5232 (4)
Ba1i—Ba1—O1xxii64.0477 (17)O1ix—Sr1—O1x67.6143 (6)
Ba1i—Ba1—O1xiv163.9699 (4)O1ix—Sr1—O1xxiii80.8071 (9)
Ba1i—Ba1—O1xxiii40.7015O1x—Sr1—O1xii96.5232 (4)
Ba1i—Ba1—Sr1i0.0O1x—Sr1—O1xxiii140.6051 (14)
Ba1i—Ba1—Sr1ii82.867 (2)O1xii—Sr1—O1xxiii96.5232 (4)
Ba1i—Ba1—Sr1iii124.2002 (13)O1xiii—Sr1—Sr1i64.0477 (17)
Ba1i—Ba1—Sr1iv124.2002 (13)O1xiii—Sr1—Sr1ii40.1056 (10)
O1vii—Ba1—O1ix145.2620 (3)O1xiii—Sr1—Sr1iii103.967 (2)
O1vii—Ba1—O1x96.5232 (4)O1xiii—Sr1—Sr1iv163.9699 (4)
O1vii—Ba1—O1xii140.6051 (14)O1xiv—Sr1—O1xxiii145.2620 (3)
O1vii—Ba1—O1xxiii96.5232 (4)O1xxv—Sr1—Sr1i163.9699 (4)
O1ix—Ba1—O1x67.6143 (6)O1xxv—Sr1—Sr1ii103.967 (2)
O1ix—Ba1—O1xxiii80.8071 (9)O1xxv—Sr1—Sr1iii64.0477 (17)
O1x—Ba1—O1xii96.5232 (4)O1xxv—Sr1—Sr1iv40.1056 (10)
O1x—Ba1—O1xxiii140.6051 (14)O1xxvi—Sr1—Sr1i40.7015
O1xii—Ba1—O1xxiii96.5232 (4)O1xxvi—Sr1—Sr1ii104.6387 (15)
O1vii—Ba1—Sr1i128.0972 (2)O1xxvi—Sr1—Sr1iii83.5922 (13)
O1vii—Ba1—Sr1ii83.5922 (13)O1xxvi—Sr1—Sr1iv128.0972 (2)
O1xxiv—Ba1—Sr1ii163.9699 (4)Sr1i—Sr1—Sr1ii82.867 (2)
Ba1iv—Sr1—O1xxiii128.0972 (2)Sr1i—Sr1—Sr1iii124.2002 (13)
Ba1iv—Sr1—Sr1i124.2002 (13)Sr1i—Sr1—Sr1iv124.2002 (13)
Ba1iv—Sr1—Sr1ii124.2002 (13)Sr1ii—Sr1—Sr1iii124.2002 (13)
Ba1iv—Sr1—Sr1iii82.867 (2)Sr1ii—Sr1—Sr1iv124.2002 (13)
Ba1iv—Sr1—Sr1iv0.0Sr1iii—Sr1—Sr1iv82.867 (2)
Symmetry codes: (i) y1/4, x+1/4, z+1/4; (ii) y+3/4, x+1/4, z+1/4; (iii) y1/4, x1/4, z1/4; (iv) y1/4, x+3/4, z1/4; (v) x1/2, y, z+1/2; (vi) x1/2, y+1, z+1/2; (vii) x+1/2, y, z+1/2; (viii) x+1/2, y+1, z+1/2; (ix) y1/4, x+3/4, z+3/4; (x) y+1/4, x+3/4, z+3/4; (xi) x1/2, y, z+1/2; (xii) x1/2, y+1/2, z+1/2; (xiii) y+1/4, x1/4, z+3/4; (xiv) x1/2, y1/2, z1/2; (xv) y5/4, x5/4, z1/4; (xvi) x+1/2, y, z1/2; (xvii) y+1/4, x+1/4, z+1/4; (xviii) x, y+1/2, z; (xix) x1/2, y, z1/2; (xx) y+3/4, x+1/4, z3/4; (xxi) x1/2, y1, z+1/2; (xxii) y7/4, x5/4, z1/4; (xxiii) y1/4, x1/4, z+3/4; (xxiv) x+3/2, y, z+3/2; (xxv) x+3/2, y+1/2, z+1/2; (xxvi) y+7/4, x+3/4, z+7/4.
 
(BA025_DIP_publ) top
Crystal data top
Ba0.19Sr0.81O4Moxx
Mr = 257.14Dx = 4.69 Mg m3
Tetragonal, I41/aMelting point: 1761 K
Hall symbol: -I4adCuKα, CuKα radiation
a = 5.45711 (5) ÅT = 298 K
c = 12.2548 (2) ÅParticle morphology: irregular
V = 364.95 (1) Å3white
Z = 4Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min1
F(000) = 276
Data collection top
Rigaku AFC-7R
diffractometer
Jade monochromator
Radiation source: Cu, CopperScan method: energy dispersive
Refinement top
Least-squares matrix: full25 parameters
R(F) = 0.0630 restraints
R(F2) = 0.02686(Δ/σ)max = 0.05
5001 data pointsBackground function: GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 172.043 2: -60.2790 3: 39.6896 4: -2.70623 5: 11.6744 6: 3.71191 7: 10.7455 8: -12.3020 9: 8.38236 10: -12.2142 11: 4.32099 12: 9.39349 13: -12.8495 14: -8.16751 15: 7.70386 16: -2.29459
Profile function: CW Profile function number 4 with 17 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 11.776 #3(GW) = 36.915 #4(GP) = 0.000 #5(LX) = 1.088 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -22.0657 #9(sfec) = 0.00 #10(S/L) = 0.0225 #11(H/L) = 0.0173 #12(eta) = 0.7500 #13(S400 ) = 1.9E+00 #14(S004 ) = 1.9E-01 #15(S220 ) = 9.6E-01 #16(S202 ) = 3.4E-01 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0
Special details top

Geometry. xx

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.00.250.6250.01274*0.80715
Mo10.00.250.1250.01274*
O10.246950.120650.046110.01274*
Ba10.00.250.6250.01274*0.19285
Geometric parameters (Å, º) top
Sr1—Sr1i4.1026 (1)Mo1—O1xviii1.8025 (1)
Sr1—Sr1ii4.1026 (1)O1—Sr1xix2.6081 (1)
Sr1—Sr1iii4.1026 (1)O1—Sr1xx2.6330 (1)
Sr1—Sr1iv4.1026 (1)O1—Mo11.8025 (1)
Sr1—Mo1v3.8588 (1)O1—Ba1xix2.6081 (1)
Sr1—Mo1vi3.8588 (1)O1—Ba1xx2.6330 (1)
Sr1—Mo1vii3.8588 (1)Ba1—O1vii2.6330 (1)
Sr1—Mo1viii3.8588 (1)Ba1—O1ix2.6081 (1)
Sr1—O1vii2.6330 (1)Ba1—O1x2.6330 (1)
Sr1—O1ix2.6081 (1)Ba1—O1xi2.6081 (1)
Sr1—O1x2.6330 (1)Ba1—O1xii2.6330 (1)
Sr1—O1xi2.6081 (1)Ba1—O1xiii2.6081 (1)
Sr1—O1xii2.6330 (1)Ba1—O1xiv2.6081 (1)
Sr1—O1xiii2.6081 (1)Ba1—O1xv2.6330 (1)
Sr1—O1xiv2.6081 (1)Ba1—Ba1i4.1026 (1)
Sr1—O1xv2.6330 (1)Ba1—Ba1ii4.1026 (1)
Mo1—O11.8025 (1)Ba1—Ba1iii4.1026 (1)
Mo1—O1xvi1.8025 (1)Ba1—Ba1iv4.1026 (1)
Mo1—O1xvii1.8025 (1)
Sr1i—Sr1—Sr1ii83.3772 (12)Sr1xx—O1—Mo1119.7360 (8)
Sr1i—Sr1—Sr1iii123.8946 (7)Sr1xx—O1—Ba1xix103.0283 (5)
Sr1i—Sr1—Sr1iv123.8946 (7)Sr1xx—O1—Ba1xx0.0
Sr1i—Sr1—O1vii128.5357 (2)Mo1—O1—Ba1xix136.1449 (3)
Sr1i—Sr1—O1ix38.7024 (5)Mo1—O1—Ba1xx119.7360 (8)
Sr1i—Sr1—O1x103.6930 (9)Ba1xix—O1—Ba1xx103.0283 (5)
Sr1i—Sr1—O1xxi104.3747 (11)Sr1i—Ba1—Sr1ii83.3772 (12)
Sr1i—Sr1—O1xii85.7211 (7)Sr1i—Ba1—Sr1iii123.8946 (7)
Sr1i—Sr1—O1xxii65.1401 (9)Sr1i—Ba1—Ba1i0.0
Sr1i—Sr1—O1xiv162.2776 (2)Sr1i—Ba1—Ba1ii83.3772 (12)
Sr1i—Sr1—O1xxiii38.2693Sr1i—Ba1—Ba1iii123.8946 (7)
Sr1i—Sr1—Ba1i0.0O1vii—Ba1—O1ix147.5528 (2)
Sr1i—Sr1—Ba1ii83.3772 (12)O1vii—Ba1—O1x97.7480 (3)
Sr1i—Sr1—Ba1iii123.8946 (7)O1vii—Ba1—O1xii136.9171 (8)
Sr1i—Sr1—Ba1iv123.8946 (7)O1vii—Ba1—O1xxii75.3170 (10)
Sr1ii—Sr1—Sr1iii123.8946 (7)O1vii—Ba1—O1xxiii97.7480 (3)
Sr1ii—Sr1—Sr1iv123.8946 (7)O1ix—Ba1—O1x68.5935 (4)
Sr1ii—Sr1—O1x38.2693O1ix—Ba1—O1xii75.3170 (10)
O1vii—Sr1—O1ix147.5528 (2)O1ix—Ba1—O1xxiii76.9717 (5)
O1vii—Sr1—O1x97.7480 (3)O1x—Ba1—O1xii97.7480 (3)
O1vii—Sr1—O1xii136.9171 (8)O1x—Ba1—O1xxiii136.9171 (8)
O1vii—Sr1—O1xxii75.3170 (10)O1xii—Ba1—O1xiv76.9717 (5)
O1vii—Sr1—O1xxiii97.7480 (3)O1xii—Ba1—O1xxiii97.7480 (3)
O1ix—Sr1—O1x68.5935 (4)O1xxii—Ba1—O1xxiii68.5935 (4)
O1ix—Sr1—O1xii75.3170 (10)O1xxiv—Ba1—Ba1iv38.7024 (5)
O1ix—Sr1—O1xxiii76.9717 (5)O1xxv—Ba1—Ba1i38.2693
O1xxiv—Sr1—Ba1iv38.7024 (5)O1xxv—Ba1—Ba1ii103.6930 (9)
Sr1ii—Sr1—Ba1i83.3772 (12)O1xxv—Ba1—Ba1iii85.7211 (7)
Sr1iii—Sr1—O1vii38.2693O1xxv—Ba1—Ba1iv128.5357 (2)
Sr1iii—Sr1—Ba1i123.8946 (7)Ba1i—Ba1—Ba1ii83.3772 (12)
O1—Mo1—O1xvi106.7186 (5)Ba1i—Ba1—Ba1iii123.8946 (7)
Sr1xix—O1—Sr1xx103.0283 (5)Ba1i—Ba1—Ba1iv123.8946 (7)
Sr1xix—O1—Mo1136.1449 (3)Ba1ii—Ba1—Ba1iii123.8946 (7)
Sr1xix—O1—Ba1xix0.0Ba1ii—Ba1—Ba1iv123.8946 (7)
Sr1xix—O1—Ba1xx103.0283 (5)Ba1iii—Ba1—Ba1iv83.3772 (12)
Symmetry codes: (i) y1/4, x+1/4, z+1/4; (ii) y+3/4, x+1/4, z+1/4; (iii) y1/4, x1/4, z1/4; (iv) y1/4, x+3/4, z1/4; (v) x1/2, y, z+1/2; (vi) x1/2, y+1, z+1/2; (vii) x+1/2, y, z+1/2; (viii) x+1/2, y+1, z+1/2; (ix) y1/4, x+3/4, z+3/4; (x) y+1/4, x+3/4, z+3/4; (xi) x1/2, y, z+1/2; (xii) x1/2, y+1/2, z+1/2; (xiii) y+1/4, x1/4, z+3/4; (xiv) x1/2, y1/2, z1/2; (xv) y5/4, x5/4, z1/4; (xvi) y+1/4, x+1/4, z+1/4; (xvii) x, y+1/2, z; (xviii) y5/4, x3/4, z3/4; (xix) y+3/4, x+1/4, z3/4; (xx) x+1/2, y, z1/2; (xxi) x1/2, y1, z+1/2; (xxii) y7/4, x5/4, z1/4; (xxiii) y1/4, x1/4, z+3/4; (xxiv) x+3/2, y+1/2, z+1/2; (xxv) y+7/4, x+3/4, z+7/4.
 
xx top
Crystal data top
SrO4Moxx
Mr = 247.56Dx = 4.69 Mg m3
Tetragonal, I41/aMelting point: 1750 K
Hall symbol: -I4adCu Kα, Cu Kα radiation
a = 5.40265 (2) ÅT = 298 K
c = 12.04112 (8) ÅParticle morphology: irregular
V = 351.46 (1) Å3white
Z = 4Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min1
F(000) = 276
Data collection top
Rigaku AFC-7R
diffractometer
Jade monochromator
Radiation source: Cu, CopperScan method: energy dispersive
Refinement top
Least-squares matrix: full22 parameters
R(F) = 0.0480 restraints
R(F2) = 0.02266(Δ/σ)max = 0.05
5001 data pointsBackground function: GSAS Background function number 1 with 13 terms. Shifted Chebyshev function of 1st kind 1: 142.103 2: -81.2221 3: 32.7517 4: -6.58709 5: -1.34704 6: 5.14295 7: 2.15774 8: -11.0142 9: 7.91544 10: -8.03612 11: -4.31595 12: 12.5484 13: -8.95494
Profile function: CW Profile function number 4 with 17 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 44.023 #3(GW) = 0.309 #4(GP) = 0.000 #5(LX) = 1.843 #6(ptec) = 1.20 #7(trns) = 0.00 #8(shft) = -19.2636 #9(sfec) = 0.00 #10(S/L) = 0.0475 #11(H/L) = 0.0384 #12(eta) = 0.7500 #13(S400 ) = 1.4E-01 #14(S004 ) = 6.4E-03 #15(S220 ) = 1.4E-01 #16(S202 ) = 1.5E-02 #17(S310 ) = 0.0E+00 Peak tails are ignored where the intensity is below 0.0003 times the peak Aniso. broadening axis 0.0 0.0 1.0
Special details top

Geometry. xx

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sr10.00.250.6250.009*
Mo10.00.250.1250.00466*
O10.23180.113590.04630.0184*
Geometric parameters (Å, º) top
Sr1—O1i2.6184 (1)Mo1—O11.7348 (1)
Sr1—O1ii2.6263 (1)Mo1—O1ix1.7348 (1)
Sr1—O1iii2.6184 (1)Mo1—O1x1.7348 (1)
Sr1—O1iv2.6263 (1)Mo1—O1xi1.7348 (1)
Sr1—O1v2.6184 (1)O1—Sr1xii2.6263 (1)
Sr1—O1vi2.6263 (1)O1—Sr1xiii2.6184 (1)
Sr1—O1vii2.6263 (1)O1—Mo11.7348 (1)
Sr1—O1viii2.6184 (1)
Sr1xiv—Sr1—Sr1xv83.8075 (5)O1i—Sr1—O1v137.5664 (3)
Sr1xiv—Sr1—Sr1xvi123.6374 (3)O1i—Sr1—O1xx73.4433 (4)
Sr1xiv—Sr1—O1i129.7132 (1)O1i—Sr1—O1vii67.7263 (1)
Sr1xiv—Sr1—O1ii39.4691 (2)O1i—Sr1—O1xviii97.5256 (1)
Sr1xiv—Sr1—O1iii103.3967 (3)O1ii—Sr1—O1iii67.7263 (1)
Sr1xiv—Sr1—O1xvii102.4775 (4)O1ii—Sr1—O1v73.4433 (4)
Sr1xiv—Sr1—O1v84.2465 (3)O1ii—Sr1—O1vii128.0862 (3)
Sr1xiv—Sr1—O1xviii39.6111O1ii—Sr1—O1xviii79.0802 (2)
Sr1xv—Sr1—Sr1xvi123.6374 (3)O1iii—Sr1—O1v97.5256 (1)
Sr1xvi—Sr1—O1i39.6111O1iii—Sr1—O1xviii137.5665 (3)
Sr1xvi—Sr1—O1ii162.3703 (1)O1xvii—Sr1—O1v67.7263 (1)
Sr1xvi—Sr1—O1iii129.7132 (1)O1xvii—Sr1—O1xx128.0862 (3)
Sr1xvi—Sr1—O1v103.3967 (3)O1xvii—Sr1—O1vii76.4854 (4)
Sr1xix—Sr1—O1i103.3967 (3)O1xvii—Sr1—O1xviii73.4433 (4)
Sr1xix—Sr1—O1ii102.4775 (4)O1v—Sr1—O1xviii97.5256 (1)
Sr1xix—Sr1—O1iii84.2465 (3)O1—Mo1—O1ix107.3602 (2)
Sr1xix—Sr1—O1xvii66.6016 (4)O1—Mo1—O1xxi113.7811 (4)
Sr1xix—Sr1—O1v39.6111O1—Mo1—O1xxii107.3602 (2)
Sr1xix—Sr1—O1vii39.4691 (2)O1ix—Mo1—O1xxi107.3602 (2)
Sr1xix—Sr1—O1xviii129.7132 (1)Sr1xii—O1—Sr1xiii100.9198 (2)
O1i—Sr1—O1ii148.5867 (1)Sr1xii—O1—Mo1135.0794 (1)
O1i—Sr1—O1iii97.5256 (1)Sr1xiii—O1—Mo1121.3669 (3)
O1i—Sr1—O1xvii79.0802 (2)
Symmetry codes: (i) x+1/2, y, z+1/2; (ii) y1/4, x+3/4, z+3/4; (iii) y+1/4, x+3/4, z+3/4; (iv) x1/2, y, z+1/2; (v) x1/2, y+1/2, z+1/2; (vi) y+1/4, x1/4, z+3/4; (vii) x1/2, y1/2, z1/2; (viii) y5/4, x5/4, z1/4; (ix) y+1/4, x+1/4, z+1/4; (x) x, y+1/2, z; (xi) y5/4, x3/4, z3/4; (xii) y+3/4, x+1/4, z3/4; (xiii) x+1/2, y, z1/2; (xiv) y1/4, x+1/4, z+1/4; (xv) y+3/4, x+1/4, z+1/4; (xvi) y1/4, x1/4, z1/4; (xvii) x1/2, y1, z+1/2; (xviii) y1/4, x1/4, z+3/4; (xix) y1/4, x+3/4, z1/4; (xx) y7/4, x5/4, z1/4; (xxi) x2, y1/2, z2; (xxii) y1/4, x3/4, z3/4.
 

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