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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
Data collection: Jade; data reduction: Jade; program(s) used to solve structure: xx; program(s) used to refine structure: GSAS.
Crystal data top
BaO4Mo | xx |
Mr = 297.27 | Dx = 4.934 Mg m−3 |
Tetragonal, I41/a | Melting point: 1761 K |
Hall symbol: -I4ad | CuKα, CuKα radiation |
a = 5.58483 (2) Å | T = 298 K |
c = 12.82922 (9) Å | Particle morphology: irregular |
V = 400.15 (1) Å3 | white |
Z = 4 | Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min−1 |
F(000) = 276 | |
Data collection top
Rigaku AFC-7R diffractometer | Jade monochromator |
Radiation source: Cu, Copper | Scan method: energy dispersive |
Refinement top
Least-squares matrix: full | 21 parameters |
R(F) = 0.066 | 0 restraints |
R(F2) = 0.04185 | (Δ/σ)max = 0.05 |
5001 data points | Background 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 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0 | 0.25 | 0.625 | 0.0125* | |
Mo1 | 0.0 | 0.25 | 0.125 | 0.0125* | |
O1 | 0.22831 | 0.13536 | 0.04996 | 0.0125* | |
Geometric parameters (Å, º) top
Ba1—O1i | 2.8037 (1) | Mo1—O1 | 1.7212 (1) |
Ba1—O1ii | 2.7840 (1) | Mo1—O1ix | 1.7212 (1) |
Ba1—O1iii | 2.8037 (1) | Mo1—O1x | 1.7212 (1) |
Ba1—O1iv | 2.7840 (1) | Mo1—O1xi | 1.7212 (1) |
Ba1—O1v | 2.8037 (1) | O1—Ba1xii | 2.7840 (1) |
Ba1—O1vi | 2.7840 (1) | O1—Ba1xiii | 2.8037 (1) |
Ba1—O1vii | 2.7840 (1) | O1—Mo1 | 1.7212 (1) |
Ba1—O1viii | 2.8037 (1) | | |
| | | |
Ba1xiv—Ba1—Ba1xv | 82.0884 (5) | Ba1xvii—Ba1—O1xix | 127.9028 (1) |
Ba1xiv—Ba1—Ba1xvi | 124.6682 (3) | O1i—Ba1—O1ii | 145.0511 (1) |
Ba1xiv—Ba1—Ba1xvii | 124.6682 (3) | O1i—Ba1—O1iii | 96.7709 (1) |
Ba1xiv—Ba1—O1i | 127.9028 (1) | O1i—Ba1—O1v | 139.8361 (3) |
Ba1xiv—Ba1—O1ii | 40.6155 (2) | O1i—Ba1—O1xx | 74.5749 (4) |
Ba1xiv—Ba1—O1iii | 104.1866 (3) | O1i—Ba1—O1vii | 66.7173 (1) |
Ba1xiv—Ba1—O1xviii | 104.4896 (4) | O1i—Ba1—O1xix | 96.7709 (1) |
Ba1xiv—Ba1—O1v | 84.4686 (3) | O1ii—Ba1—O1iii | 66.7173 (1) |
Ba1xiv—Ba1—O1xix | 40.2694 | O1ii—Ba1—O1xviii | 130.5464 (3) |
Ba1xv—Ba1—Ba1xvi | 124.6682 (3) | O1ii—Ba1—O1v | 74.5749 (4) |
Ba1xv—Ba1—Ba1xvii | 124.6682 (3) | O1ii—Ba1—O1vii | 130.5464 (3) |
Ba1xv—Ba1—O1i | 84.4686 (3) | O1ii—Ba1—O1xix | 80.8849 (2) |
Ba1xv—Ba1—O1ii | 62.8011 (3) | O1iii—Ba1—O1xviii | 145.0511 (1) |
Ba1xv—Ba1—O1iii | 40.2694 | O1iii—Ba1—O1v | 96.7709 (1) |
Ba1xv—Ba1—O1xviii | 165.0103 (1) | O1iii—Ba1—O1xx | 80.8849 (2) |
Ba1xv—Ba1—O1v | 127.9028 (1) | O1iii—Ba1—O1vii | 74.5749 (4) |
Ba1xv—Ba1—O1xx | 40.6155 (2) | O1iii—Ba1—O1xix | 139.8361 (3) |
Ba1xv—Ba1—O1vii | 104.4896 (4) | O1v—Ba1—O1xix | 96.7709 (1) |
Ba1xv—Ba1—O1xix | 104.1866 (3) | O1—Mo1—O1ix | 108.2303 (2) |
Ba1xvi—Ba1—Ba1xvii | 82.0884 (5) | O1—Mo1—O1xxi | 111.9826 (4) |
Ba1xvi—Ba1—O1ii | 165.0103 (1) | O1—Mo1—O1xxii | 108.2303 (2) |
Ba1xvi—Ba1—O1iii | 127.9028 (1) | O1ix—Mo1—O1xxi | 108.2303 (2) |
Ba1xvi—Ba1—O1v | 104.1866 (3) | O1ix—Mo1—O1xxii | 111.9826 (4) |
Ba1xvi—Ba1—O1xix | 84.4686 (3) | O1xxi—Mo1—O1xxii | 108.2303 (2) |
Ba1xvii—Ba1—O1i | 104.1866 (3) | Ba1xii—O1—Ba1xiii | 99.1151 (2) |
Ba1xvii—Ba1—O1ii | 104.4896 (4) | Ba1xii—O1—Mo1 | 140.2804 (1) |
Ba1xvii—Ba1—O1iii | 84.4686 (3) | Ba1xiii—O1—Mo1 | 119.6291 (3) |
Ba1xvii—Ba1—O1v | 40.2694 | | |
Symmetry codes: (i) −x+1/2, −y, z+1/2; (ii) y−1/4, −x+3/4, z+3/4; (iii) y+1/4, −x+3/4, −z+3/4; (iv) x−1/2, y, −z+1/2; (v) x−1/2, y+1/2, z+1/2; (vi) −y+1/4, x−1/4, z+3/4; (vii) −x−1/2, −y−1/2, −z−1/2; (viii) −y−5/4, x−5/4, −z−1/4; (ix) −y+1/4, x+1/4, −z+1/4; (x) −x, −y+1/2, z; (xi) y−5/4, −x−3/4, −z−3/4; (xii) −y+3/4, x+1/4, z−3/4; (xiii) −x+1/2, −y, z−1/2; (xiv) −y−1/4, x+1/4, z+1/4; (xv) −y+3/4, x+1/4, z+1/4; (xvi) y−1/4, −x−1/4, z−1/4; (xvii) y−1/4, −x+3/4, z−1/4; (xviii) x−1/2, y−1, −z+1/2; (xix) −y−1/4, x−1/4, −z+3/4; (xx) −y−7/4, x−5/4, z−1/4; (xxi) −x−2, −y−1/2, z−2; (xxii) y−1/4, −x−3/4, −z−3/4. |
Crystal data top
Ba0.73Sr0.27O4Mo | xx |
Mr = 283.70 | Dx = 4.934 Mg m−3 |
Tetragonal, I41/a | Melting point: 1761 K |
Hall symbol: -I4ad | Cu Kα, Cu Kα radiation |
a = 5.54906 (5) Å | T = 298 K |
c = 12.6680 (2) Å | Particle morphology: irregular |
V = 390.07 (1) Å3 | white |
Z = 4 | Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min−1 |
F(000) = 276 | |
Data collection top
Rigaku AFC-7R diffractometer | Jade monochromator |
Radiation source: Cu, Copper | Scan method: energy dispersive |
Refinement top
Least-squares matrix: full | 24 parameters |
R(F) = 0.066 | 0 restraints |
R(F2) = 0.03415 | (Δ/σ)max = 0.06 |
5001 data points | Background 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 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0.0 | 0.25 | 0.625 | 0.01182* | 0.727 |
Mo1 | 0.0 | 0.25 | 0.125 | 0.01258* | |
O1 | 0.23451 | 0.12889 | 0.0489 | 0.01952* | |
SR1 | 0.0 | 0.25 | 0.625 | 0.00985* | 0.273 |
Geometric parameters (Å, º) top
Ba1—Ba1i | 4.2105 (1) | Mo1—O1xiii | 1.7534 (1) |
Ba1—Ba1ii | 4.2105 (1) | O1—Ba1xiv | 2.7341 (1) |
Ba1—Mo1iii | 3.9238 (1) | O1—Ba1xv | 2.7423 (1) |
Ba1—Mo1iv | 3.9238 (1) | O1—Mo1 | 1.7534 (1) |
Ba1—Mo1v | 3.9238 (1) | O1—SR4xiv | 2.7341 (1) |
Ba1—O1v | 2.7423 (1) | O1—SR4xv | 2.7423 (1) |
Ba1—O1vi | 2.7341 (1) | SR4—O1v | 2.7423 (1) |
Ba1—O1vii | 2.7423 (1) | SR4—O1vi | 2.7341 (1) |
Ba1—O1viii | 2.7341 (1) | SR4—O1vii | 2.7423 (1) |
Ba1—O1ix | 2.7423 (1) | SR4—O1viii | 2.7341 (1) |
Ba1—O1x | 2.7341 (1) | SR4—O1ix | 2.7423 (1) |
Mo1—O1 | 1.7534 (1) | SR4—O1x | 2.7341 (1) |
Mo1—O1xi | 1.7534 (1) | SR4—O1xvi | 2.7341 (1) |
Mo1—O1xii | 1.7534 (1) | SR4—O1xvii | 2.7423 (1) |
| | | |
Ba1xviii—Ba1—Ba1xix | 82.867 (2) | SR4xviii—Ba1—SR4xix | 82.4414 (11) |
Ba1xviii—Ba1—Ba1i | 124.2002 (13) | SR4xviii—Ba1—SR4i | 124.4558 (7) |
Ba1xviii—Ba1—O1v | 128.2009 (1) | SR4xviii—Ba1—SR4ii | 124.4558 (7) |
Ba1xviii—Ba1—O1vi | 39.8217 (5) | Ba1xviii—Sr1—Sr1xviii | 0.0 |
Ba1xviii—Ba1—O1vii | 103.9342 (8) | Ba1xviii—Sr1—Sr1xix | 82.867 (2) |
Ba1xviii—Ba1—O1xx | 104.5368 (10) | Ba1xviii—Sr1—Sr1i | 124.2002 (13) |
Ba1xviii—Ba1—O1ix | 84.8600 (7) | Ba1xix—Sr1—Ba1i | 124.2002 (13) |
Ba1xviii—Ba1—O1xxi | 63.6340 (8) | Ba1xix—Sr1—Ba1ii | 124.2002 (13) |
Ba1xviii—Ba1—O1xvi | 163.9751 (2) | Ba1ii—Sr1—Sr1xix | 124.2002 (13) |
Ba1xviii—Ba1—O1xxii | 39.6785 | O1—Mo1—O1xi | 107.5946 (5) |
Ba1xviii—Ba1—SR4ii | 124.4558 (7) | O1v—SR4—O1vi | 145.9364 (1) |
Ba1xix—Ba1—Ba1i | 124.4558 (7) | O1v—SR4—O1vii | 97.0985 (2) |
Ba1xix—Ba1—Ba1ii | 124.4558 (7) | O1v—SR4—O1xx | 79.5003 (5) |
O1v—Ba1—O1vi | 145.9364 (1) | O1v—SR4—O1ix | 138.8376 (7) |
O1v—Ba1—O1vii | 97.0985 (2) | O1v—SR4—O1xxi | 74.8163 (9) |
O1v—Ba1—O1xx | 79.5003 (5) | O1v—SR4—O1xvi | 67.4015 (3) |
O1v—Ba1—SR4xviii | 128.2009 (1) | O1v—SR4—O1xxii | 97.0985 (2) |
O1v—Ba1—SR4xix | 84.8600 (7) | O1vi—SR4—O1vii | 67.4015 (3) |
O1v—Ba1—SR4i | 39.6785 | O1vi—SR4—O1xx | 130.4846 (7) |
O1v—Ba1—SR4ii | 103.9342 (8) | O1vi—SR4—O1ix | 74.8163 (9) |
O1v—Ba1—O1ix | 138.8376 (7) | O1vi—SR4—O1xxi | 72.6332 (11) |
O1v—Ba1—O1xxii | 97.0985 (2) | O1vi—SR4—O1xvi | 130.4846 (7) |
O1vi—Ba1—SR4xviii | 39.8217 (5) | O1vi—SR4—O1xxii | 79.5003 (5) |
O1vi—Ba1—SR4xix | 63.6340 (8) | O1vii—SR4—O1xx | 145.9364 (1) |
O1vi—Ba1—SR4i | 163.9751 (2) | O1vii—SR4—O1ix | 97.0985 (2) |
O1vi—Ba1—SR4ii | 104.5368 (10) | O1vii—SR4—O1xxi | 79.5003 (5) |
O1vi—Ba1—O1ix | 74.8163 (9) | O1vii—SR4—O1xvi | 74.8163 (9) |
O1vii—Ba1—O1xx | 145.9364 (1) | O1vii—SR4—O1xxii | 138.8376 (7) |
O1vii—Ba1—O1ix | 97.0985 (2) | O1xx—SR4—O1ix | 67.4015 (3) |
O1vii—Ba1—O1xxi | 79.5003 (5) | O1xx—SR4—O1xxi | 130.4846 (7) |
O1vii—Ba1—O1xvi | 74.8163 (9) | O1xx—SR4—O1xvi | 72.6332 (11) |
O1vii—Ba1—O1xxii | 138.8376 (7) | O1xx—SR4—O1xxii | 74.8163 (9) |
O1ix—Ba1—O1xxii | 97.0985 (2) | O1ix—SR4—O1xxi | 145.9364 (1) |
O1xx—Ba1—O1ix | 67.4015 (3) | O1ix—SR4—O1xvi | 79.5003 (5) |
O1xx—Ba1—O1xxi | 130.4846 (7) | O1ix—SR4—O1xxii | 97.0985 (2) |
O1xx—Ba1—O1xvi | 72.6332 (11) | O1xxi—SR4—O1xvi | 130.4846 (7) |
O1xx—Ba1—O1xxii | 74.8163 (9) | O1xxi—SR4—O1xxii | 67.4015 (3) |
O1xxiii—Ba1—SR4xix | 104.5368 (10) | O1xvi—SR4—O1xxii | 145.9364 (1) |
O1xxiii—Ba1—SR4i | 63.6340 (8) | SR4xix—SR4—SR4ii | 124.4558 (7) |
O1xxiii—Ba1—SR4ii | 39.8217 (5) | SR4i—SR4—SR4ii | 82.4414 (11) |
O1xxiv—Ba1—SR4xviii | 39.6785 | | |
Symmetry codes: (i) y−1/4, −x−1/4, z−1/4; (ii) y−1/4, −x+3/4, z−1/4; (iii) −x−1/2, −y, z+1/2; (iv) −x−1/2, −y+1, z+1/2; (v) −x+1/2, −y, z+1/2; (vi) y−1/4, −x+3/4, z+3/4; (vii) y+1/4, −x+3/4, −z+3/4; (viii) x−1/2, y, −z+1/2; (ix) x−1/2, y+1/2, z+1/2; (x) −y+1/4, x−1/4, z+3/4; (xi) −y+1/4, x+1/4, −z+1/4; (xii) −x, −y+1/2, z; (xiii) y−5/4, −x−3/4, −z−3/4; (xiv) −y+3/4, x+1/4, z−3/4; (xv) −x+1/2, −y, z−1/2; (xvi) −x−1/2, −y−1/2, −z−1/2; (xvii) −y−5/4, x−5/4, −z−1/4; (xviii) −y−1/4, x+1/4, z+1/4; (xix) −y+3/4, x+1/4, z+1/4; (xx) x−1/2, y−1, −z+1/2; (xxi) −y−7/4, x−5/4, z−1/4; (xxii) −y−1/4, x−1/4, −z+3/4; (xxiii) −x+3/2, −y+1/2, −z+1/2; (xxiv) −y+7/4, x+3/4, −z+7/4. |
Crystal data top
Ba0.41Sr0.59O4Mo | xx |
Mr = 267.86 | Dx = 4.934 Mg m−3 |
Tetragonal, I41/a | Melting point: 1761 K |
Hall symbol: -I4ad | Cu Kα, Cu Kα radiation |
a = 5.50729 (9) Å | T = 298 K |
c = 12.4789 (4) Å | Particle morphology: irregular |
V = 378.49 (1) Å3 | white |
Z = 4 | Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min−1 |
F(000) = 276 | |
Data collection top
Rigaku AFC-7R diffractometer | Jade monochromator |
Radiation source: Cu, Copper | Scan method: energy dispersive |
Refinement top
Least-squares matrix: full | 20 parameters |
R(F) = 0.061 | 0 restraints |
R(F2) = 0.03355 | (Δ/σ)max = 0.02 |
5001 data points | Background 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 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0.0 | 0.25 | 0.625 | 0.01691* | 0.40845 |
Mo1 | 0.0 | 0.25 | 0.125 | 0.02176* | |
O1 | 0.22856 | 0.12659 | 0.05165 | 0.0271* | |
Sr1 | 0.0 | 0.25 | 0.625 | 0.01484* | 0.59155 |
Geometric parameters (Å, º) top
Ba1—Ba1i | 4.1612 (1) | Mo1—O1xviii | 1.6983 (1) |
Ba1—Ba1ii | 4.1612 (1) | Mo1—Sr1xix | 3.8942 (1) |
Ba1—Ba1iii | 4.1612 (1) | O1—Ba1xx | 2.7489 (1) |
Ba1—Ba1iv | 4.1612 (1) | O1—Ba1xvi | 2.7155 (1) |
Ba1—Mo1v | 3.8942 (1) | O1—Mo1 | 1.6983 (1) |
Ba1—Mo1vi | 3.8942 (1) | O1—Sr1xx | 2.7489 (1) |
Ba1—Mo1vii | 3.8942 (1) | O1—Sr1xvi | 2.7155 (1) |
Ba1—Mo1viii | 3.8942 (1) | Sr1—Ba1iii | 4.1612 (1) |
Ba1—O1vii | 2.7155 (1) | Sr1—O1vii | 2.7155 (1) |
Ba1—O1ix | 2.7489 (1) | Sr1—O1ix | 2.7489 (1) |
Ba1—O1x | 2.7155 (1) | Sr1—O1x | 2.7155 (1) |
Ba1—O1xi | 2.7489 (1) | Sr1—O1xi | 2.7489 (1) |
Ba1—O1xii | 2.7155 (1) | Sr1—O1xii | 2.7155 (1) |
Ba1—O1xiii | 2.7489 (1) | Sr1—O1xiii | 2.7489 (1) |
Ba1—O1xiv | 2.7489 (1) | Sr1—O1xiv | 2.7489 (1) |
Ba1—O1xv | 2.7155 (1) | Sr1—O1xv | 2.7155 (1) |
Ba1—Sr1ii | 4.1612 (1) | Sr1—Sr1i | 4.1612 (1) |
Mo1—Ba1xvi | 3.8942 (1) | Sr1—Sr1ii | 4.1612 (1) |
Mo1—O1 | 1.6983 (1) | Sr1—Sr1iii | 4.1612 (1) |
Mo1—O1xvii | 1.6983 (1) | Sr1—Sr1iv | 4.1612 (1) |
| | | |
Ba1i—Ba1—Ba1ii | 82.867 (2) | Ba1iv—Sr1—O1ix | 103.967 (2) |
Ba1i—Ba1—Ba1iii | 124.2002 (13) | Ba1iv—Sr1—O1x | 83.5922 (13) |
Ba1i—Ba1—Ba1iv | 124.2002 (13) | Ba1iv—Sr1—O1xii | 40.7015 |
Ba1i—Ba1—O1vii | 128.0972 (2) | O1xxiv—Sr1—Sr1ii | 163.9699 (4) |
Ba1i—Ba1—O1ix | 40.1056 (10) | O1vii—Sr1—O1ix | 145.2620 (3) |
Ba1i—Ba1—O1x | 104.6387 (15) | O1vii—Sr1—O1x | 96.5232 (4) |
Ba1i—Ba1—O1xxi | 103.967 (2) | O1vii—Sr1—O1xii | 140.6051 (14) |
Ba1i—Ba1—O1xii | 83.5922 (13) | O1vii—Sr1—O1xxiii | 96.5232 (4) |
Ba1i—Ba1—O1xxii | 64.0477 (17) | O1ix—Sr1—O1x | 67.6143 (6) |
Ba1i—Ba1—O1xiv | 163.9699 (4) | O1ix—Sr1—O1xxiii | 80.8071 (9) |
Ba1i—Ba1—O1xxiii | 40.7015 | O1x—Sr1—O1xii | 96.5232 (4) |
Ba1i—Ba1—Sr1i | 0.0 | O1x—Sr1—O1xxiii | 140.6051 (14) |
Ba1i—Ba1—Sr1ii | 82.867 (2) | O1xii—Sr1—O1xxiii | 96.5232 (4) |
Ba1i—Ba1—Sr1iii | 124.2002 (13) | O1xiii—Sr1—Sr1i | 64.0477 (17) |
Ba1i—Ba1—Sr1iv | 124.2002 (13) | O1xiii—Sr1—Sr1ii | 40.1056 (10) |
O1vii—Ba1—O1ix | 145.2620 (3) | O1xiii—Sr1—Sr1iii | 103.967 (2) |
O1vii—Ba1—O1x | 96.5232 (4) | O1xiii—Sr1—Sr1iv | 163.9699 (4) |
O1vii—Ba1—O1xii | 140.6051 (14) | O1xiv—Sr1—O1xxiii | 145.2620 (3) |
O1vii—Ba1—O1xxiii | 96.5232 (4) | O1xxv—Sr1—Sr1i | 163.9699 (4) |
O1ix—Ba1—O1x | 67.6143 (6) | O1xxv—Sr1—Sr1ii | 103.967 (2) |
O1ix—Ba1—O1xxiii | 80.8071 (9) | O1xxv—Sr1—Sr1iii | 64.0477 (17) |
O1x—Ba1—O1xii | 96.5232 (4) | O1xxv—Sr1—Sr1iv | 40.1056 (10) |
O1x—Ba1—O1xxiii | 140.6051 (14) | O1xxvi—Sr1—Sr1i | 40.7015 |
O1xii—Ba1—O1xxiii | 96.5232 (4) | O1xxvi—Sr1—Sr1ii | 104.6387 (15) |
O1vii—Ba1—Sr1i | 128.0972 (2) | O1xxvi—Sr1—Sr1iii | 83.5922 (13) |
O1vii—Ba1—Sr1ii | 83.5922 (13) | O1xxvi—Sr1—Sr1iv | 128.0972 (2) |
O1xxiv—Ba1—Sr1ii | 163.9699 (4) | Sr1i—Sr1—Sr1ii | 82.867 (2) |
Ba1iv—Sr1—O1xxiii | 128.0972 (2) | Sr1i—Sr1—Sr1iii | 124.2002 (13) |
Ba1iv—Sr1—Sr1i | 124.2002 (13) | Sr1i—Sr1—Sr1iv | 124.2002 (13) |
Ba1iv—Sr1—Sr1ii | 124.2002 (13) | Sr1ii—Sr1—Sr1iii | 124.2002 (13) |
Ba1iv—Sr1—Sr1iii | 82.867 (2) | Sr1ii—Sr1—Sr1iv | 124.2002 (13) |
Ba1iv—Sr1—Sr1iv | 0.0 | Sr1iii—Sr1—Sr1iv | 82.867 (2) |
Symmetry codes: (i) −y−1/4, x+1/4, z+1/4; (ii) −y+3/4, x+1/4, z+1/4; (iii) y−1/4, −x−1/4, z−1/4; (iv) y−1/4, −x+3/4, z−1/4; (v) −x−1/2, −y, z+1/2; (vi) −x−1/2, −y+1, z+1/2; (vii) −x+1/2, −y, z+1/2; (viii) −x+1/2, −y+1, z+1/2; (ix) y−1/4, −x+3/4, z+3/4; (x) y+1/4, −x+3/4, −z+3/4; (xi) x−1/2, y, −z+1/2; (xii) x−1/2, y+1/2, z+1/2; (xiii) −y+1/4, x−1/4, z+3/4; (xiv) −x−1/2, −y−1/2, −z−1/2; (xv) −y−5/4, x−5/4, −z−1/4; (xvi) −x+1/2, −y, z−1/2; (xvii) −y+1/4, x+1/4, −z+1/4; (xviii) −x, −y+1/2, z; (xix) −x−1/2, −y, z−1/2; (xx) −y+3/4, x+1/4, z−3/4; (xxi) x−1/2, y−1, −z+1/2; (xxii) −y−7/4, x−5/4, z−1/4; (xxiii) −y−1/4, x−1/4, −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. |
Crystal data top
Ba0.19Sr0.81O4Mo | xx |
Mr = 257.14 | Dx = 4.69 Mg m−3 |
Tetragonal, I41/a | Melting point: 1761 K |
Hall symbol: -I4ad | CuKα, CuKα radiation |
a = 5.45711 (5) Å | T = 298 K |
c = 12.2548 (2) Å | Particle morphology: irregular |
V = 364.95 (1) Å3 | white |
Z = 4 | Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min−1 |
F(000) = 276 | |
Data collection top
Rigaku AFC-7R diffractometer | Jade monochromator |
Radiation source: Cu, Copper | Scan method: energy dispersive |
Refinement top
Least-squares matrix: full | 25 parameters |
R(F) = 0.063 | 0 restraints |
R(F2) = 0.02686 | (Δ/σ)max = 0.05 |
5001 data points | Background 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 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Sr1 | 0.0 | 0.25 | 0.625 | 0.01274* | 0.80715 |
Mo1 | 0.0 | 0.25 | 0.125 | 0.01274* | |
O1 | 0.24695 | 0.12065 | 0.04611 | 0.01274* | |
Ba1 | 0.0 | 0.25 | 0.625 | 0.01274* | 0.19285 |
Geometric parameters (Å, º) top
Sr1—Sr1i | 4.1026 (1) | Mo1—O1xviii | 1.8025 (1) |
Sr1—Sr1ii | 4.1026 (1) | O1—Sr1xix | 2.6081 (1) |
Sr1—Sr1iii | 4.1026 (1) | O1—Sr1xx | 2.6330 (1) |
Sr1—Sr1iv | 4.1026 (1) | O1—Mo1 | 1.8025 (1) |
Sr1—Mo1v | 3.8588 (1) | O1—Ba1xix | 2.6081 (1) |
Sr1—Mo1vi | 3.8588 (1) | O1—Ba1xx | 2.6330 (1) |
Sr1—Mo1vii | 3.8588 (1) | Ba1—O1vii | 2.6330 (1) |
Sr1—Mo1viii | 3.8588 (1) | Ba1—O1ix | 2.6081 (1) |
Sr1—O1vii | 2.6330 (1) | Ba1—O1x | 2.6330 (1) |
Sr1—O1ix | 2.6081 (1) | Ba1—O1xi | 2.6081 (1) |
Sr1—O1x | 2.6330 (1) | Ba1—O1xii | 2.6330 (1) |
Sr1—O1xi | 2.6081 (1) | Ba1—O1xiii | 2.6081 (1) |
Sr1—O1xii | 2.6330 (1) | Ba1—O1xiv | 2.6081 (1) |
Sr1—O1xiii | 2.6081 (1) | Ba1—O1xv | 2.6330 (1) |
Sr1—O1xiv | 2.6081 (1) | Ba1—Ba1i | 4.1026 (1) |
Sr1—O1xv | 2.6330 (1) | Ba1—Ba1ii | 4.1026 (1) |
Mo1—O1 | 1.8025 (1) | Ba1—Ba1iii | 4.1026 (1) |
Mo1—O1xvi | 1.8025 (1) | Ba1—Ba1iv | 4.1026 (1) |
Mo1—O1xvii | 1.8025 (1) | | |
| | | |
Sr1i—Sr1—Sr1ii | 83.3772 (12) | Sr1xx—O1—Mo1 | 119.7360 (8) |
Sr1i—Sr1—Sr1iii | 123.8946 (7) | Sr1xx—O1—Ba1xix | 103.0283 (5) |
Sr1i—Sr1—Sr1iv | 123.8946 (7) | Sr1xx—O1—Ba1xx | 0.0 |
Sr1i—Sr1—O1vii | 128.5357 (2) | Mo1—O1—Ba1xix | 136.1449 (3) |
Sr1i—Sr1—O1ix | 38.7024 (5) | Mo1—O1—Ba1xx | 119.7360 (8) |
Sr1i—Sr1—O1x | 103.6930 (9) | Ba1xix—O1—Ba1xx | 103.0283 (5) |
Sr1i—Sr1—O1xxi | 104.3747 (11) | Sr1i—Ba1—Sr1ii | 83.3772 (12) |
Sr1i—Sr1—O1xii | 85.7211 (7) | Sr1i—Ba1—Sr1iii | 123.8946 (7) |
Sr1i—Sr1—O1xxii | 65.1401 (9) | Sr1i—Ba1—Ba1i | 0.0 |
Sr1i—Sr1—O1xiv | 162.2776 (2) | Sr1i—Ba1—Ba1ii | 83.3772 (12) |
Sr1i—Sr1—O1xxiii | 38.2693 | Sr1i—Ba1—Ba1iii | 123.8946 (7) |
Sr1i—Sr1—Ba1i | 0.0 | O1vii—Ba1—O1ix | 147.5528 (2) |
Sr1i—Sr1—Ba1ii | 83.3772 (12) | O1vii—Ba1—O1x | 97.7480 (3) |
Sr1i—Sr1—Ba1iii | 123.8946 (7) | O1vii—Ba1—O1xii | 136.9171 (8) |
Sr1i—Sr1—Ba1iv | 123.8946 (7) | O1vii—Ba1—O1xxii | 75.3170 (10) |
Sr1ii—Sr1—Sr1iii | 123.8946 (7) | O1vii—Ba1—O1xxiii | 97.7480 (3) |
Sr1ii—Sr1—Sr1iv | 123.8946 (7) | O1ix—Ba1—O1x | 68.5935 (4) |
Sr1ii—Sr1—O1x | 38.2693 | O1ix—Ba1—O1xii | 75.3170 (10) |
O1vii—Sr1—O1ix | 147.5528 (2) | O1ix—Ba1—O1xxiii | 76.9717 (5) |
O1vii—Sr1—O1x | 97.7480 (3) | O1x—Ba1—O1xii | 97.7480 (3) |
O1vii—Sr1—O1xii | 136.9171 (8) | O1x—Ba1—O1xxiii | 136.9171 (8) |
O1vii—Sr1—O1xxii | 75.3170 (10) | O1xii—Ba1—O1xiv | 76.9717 (5) |
O1vii—Sr1—O1xxiii | 97.7480 (3) | O1xii—Ba1—O1xxiii | 97.7480 (3) |
O1ix—Sr1—O1x | 68.5935 (4) | O1xxii—Ba1—O1xxiii | 68.5935 (4) |
O1ix—Sr1—O1xii | 75.3170 (10) | O1xxiv—Ba1—Ba1iv | 38.7024 (5) |
O1ix—Sr1—O1xxiii | 76.9717 (5) | O1xxv—Ba1—Ba1i | 38.2693 |
O1xxiv—Sr1—Ba1iv | 38.7024 (5) | O1xxv—Ba1—Ba1ii | 103.6930 (9) |
Sr1ii—Sr1—Ba1i | 83.3772 (12) | O1xxv—Ba1—Ba1iii | 85.7211 (7) |
Sr1iii—Sr1—O1vii | 38.2693 | O1xxv—Ba1—Ba1iv | 128.5357 (2) |
Sr1iii—Sr1—Ba1i | 123.8946 (7) | Ba1i—Ba1—Ba1ii | 83.3772 (12) |
O1—Mo1—O1xvi | 106.7186 (5) | Ba1i—Ba1—Ba1iii | 123.8946 (7) |
Sr1xix—O1—Sr1xx | 103.0283 (5) | Ba1i—Ba1—Ba1iv | 123.8946 (7) |
Sr1xix—O1—Mo1 | 136.1449 (3) | Ba1ii—Ba1—Ba1iii | 123.8946 (7) |
Sr1xix—O1—Ba1xix | 0.0 | Ba1ii—Ba1—Ba1iv | 123.8946 (7) |
Sr1xix—O1—Ba1xx | 103.0283 (5) | Ba1iii—Ba1—Ba1iv | 83.3772 (12) |
Symmetry codes: (i) −y−1/4, x+1/4, z+1/4; (ii) −y+3/4, x+1/4, z+1/4; (iii) y−1/4, −x−1/4, z−1/4; (iv) y−1/4, −x+3/4, z−1/4; (v) −x−1/2, −y, z+1/2; (vi) −x−1/2, −y+1, z+1/2; (vii) −x+1/2, −y, z+1/2; (viii) −x+1/2, −y+1, z+1/2; (ix) y−1/4, −x+3/4, z+3/4; (x) y+1/4, −x+3/4, −z+3/4; (xi) x−1/2, y, −z+1/2; (xii) x−1/2, y+1/2, z+1/2; (xiii) −y+1/4, x−1/4, z+3/4; (xiv) −x−1/2, −y−1/2, −z−1/2; (xv) −y−5/4, x−5/4, −z−1/4; (xvi) −y+1/4, x+1/4, −z+1/4; (xvii) −x, −y+1/2, z; (xviii) y−5/4, −x−3/4, −z−3/4; (xix) −y+3/4, x+1/4, z−3/4; (xx) −x+1/2, −y, z−1/2; (xxi) x−1/2, y−1, −z+1/2; (xxii) −y−7/4, x−5/4, z−1/4; (xxiii) −y−1/4, x−1/4, −z+3/4; (xxiv) −x+3/2, −y+1/2, −z+1/2; (xxv) −y+7/4, x+3/4, −z+7/4. |
Crystal data top
SrO4Mo | xx |
Mr = 247.56 | Dx = 4.69 Mg m−3 |
Tetragonal, I41/a | Melting point: 1750 K |
Hall symbol: -I4ad | Cu Kα, Cu Kα radiation |
a = 5.40265 (2) Å | T = 298 K |
c = 12.04112 (8) Å | Particle morphology: irregular |
V = 351.46 (1) Å3 | white |
Z = 4 | Specimen preparation: Prepared at 298 K and 100 kPa, cooled at 1 K min−1 |
F(000) = 276 | |
Data collection top
Rigaku AFC-7R diffractometer | Jade monochromator |
Radiation source: Cu, Copper | Scan method: energy dispersive |
Refinement top
Least-squares matrix: full | 22 parameters |
R(F) = 0.048 | 0 restraints |
R(F2) = 0.02266 | (Δ/σ)max = 0.05 |
5001 data points | Background 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 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Sr1 | 0.0 | 0.25 | 0.625 | 0.009* | |
Mo1 | 0.0 | 0.25 | 0.125 | 0.00466* | |
O1 | 0.2318 | 0.11359 | 0.0463 | 0.0184* | |
Geometric parameters (Å, º) top
Sr1—O1i | 2.6184 (1) | Mo1—O1 | 1.7348 (1) |
Sr1—O1ii | 2.6263 (1) | Mo1—O1ix | 1.7348 (1) |
Sr1—O1iii | 2.6184 (1) | Mo1—O1x | 1.7348 (1) |
Sr1—O1iv | 2.6263 (1) | Mo1—O1xi | 1.7348 (1) |
Sr1—O1v | 2.6184 (1) | O1—Sr1xii | 2.6263 (1) |
Sr1—O1vi | 2.6263 (1) | O1—Sr1xiii | 2.6184 (1) |
Sr1—O1vii | 2.6263 (1) | O1—Mo1 | 1.7348 (1) |
Sr1—O1viii | 2.6184 (1) | | |
| | | |
Sr1xiv—Sr1—Sr1xv | 83.8075 (5) | O1i—Sr1—O1v | 137.5664 (3) |
Sr1xiv—Sr1—Sr1xvi | 123.6374 (3) | O1i—Sr1—O1xx | 73.4433 (4) |
Sr1xiv—Sr1—O1i | 129.7132 (1) | O1i—Sr1—O1vii | 67.7263 (1) |
Sr1xiv—Sr1—O1ii | 39.4691 (2) | O1i—Sr1—O1xviii | 97.5256 (1) |
Sr1xiv—Sr1—O1iii | 103.3967 (3) | O1ii—Sr1—O1iii | 67.7263 (1) |
Sr1xiv—Sr1—O1xvii | 102.4775 (4) | O1ii—Sr1—O1v | 73.4433 (4) |
Sr1xiv—Sr1—O1v | 84.2465 (3) | O1ii—Sr1—O1vii | 128.0862 (3) |
Sr1xiv—Sr1—O1xviii | 39.6111 | O1ii—Sr1—O1xviii | 79.0802 (2) |
Sr1xv—Sr1—Sr1xvi | 123.6374 (3) | O1iii—Sr1—O1v | 97.5256 (1) |
Sr1xvi—Sr1—O1i | 39.6111 | O1iii—Sr1—O1xviii | 137.5665 (3) |
Sr1xvi—Sr1—O1ii | 162.3703 (1) | O1xvii—Sr1—O1v | 67.7263 (1) |
Sr1xvi—Sr1—O1iii | 129.7132 (1) | O1xvii—Sr1—O1xx | 128.0862 (3) |
Sr1xvi—Sr1—O1v | 103.3967 (3) | O1xvii—Sr1—O1vii | 76.4854 (4) |
Sr1xix—Sr1—O1i | 103.3967 (3) | O1xvii—Sr1—O1xviii | 73.4433 (4) |
Sr1xix—Sr1—O1ii | 102.4775 (4) | O1v—Sr1—O1xviii | 97.5256 (1) |
Sr1xix—Sr1—O1iii | 84.2465 (3) | O1—Mo1—O1ix | 107.3602 (2) |
Sr1xix—Sr1—O1xvii | 66.6016 (4) | O1—Mo1—O1xxi | 113.7811 (4) |
Sr1xix—Sr1—O1v | 39.6111 | O1—Mo1—O1xxii | 107.3602 (2) |
Sr1xix—Sr1—O1vii | 39.4691 (2) | O1ix—Mo1—O1xxi | 107.3602 (2) |
Sr1xix—Sr1—O1xviii | 129.7132 (1) | Sr1xii—O1—Sr1xiii | 100.9198 (2) |
O1i—Sr1—O1ii | 148.5867 (1) | Sr1xii—O1—Mo1 | 135.0794 (1) |
O1i—Sr1—O1iii | 97.5256 (1) | Sr1xiii—O1—Mo1 | 121.3669 (3) |
O1i—Sr1—O1xvii | 79.0802 (2) | | |
Symmetry codes: (i) −x+1/2, −y, z+1/2; (ii) y−1/4, −x+3/4, z+3/4; (iii) y+1/4, −x+3/4, −z+3/4; (iv) x−1/2, y, −z+1/2; (v) x−1/2, y+1/2, z+1/2; (vi) −y+1/4, x−1/4, z+3/4; (vii) −x−1/2, −y−1/2, −z−1/2; (viii) −y−5/4, x−5/4, −z−1/4; (ix) −y+1/4, x+1/4, −z+1/4; (x) −x, −y+1/2, z; (xi) y−5/4, −x−3/4, −z−3/4; (xii) −y+3/4, x+1/4, z−3/4; (xiii) −x+1/2, −y, z−1/2; (xiv) −y−1/4, x+1/4, z+1/4; (xv) −y+3/4, x+1/4, z+1/4; (xvi) y−1/4, −x−1/4, z−1/4; (xvii) x−1/2, y−1, −z+1/2; (xviii) −y−1/4, x−1/4, −z+3/4; (xix) y−1/4, −x+3/4, z−1/4; (xx) −y−7/4, x−5/4, z−1/4; (xxi) −x−2, −y−1/2, z−2; (xxii) y−1/4, −x−3/4, −z−3/4. |
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