Hydrothermal Synthesis, Crystal Structure, and Spectroscopic Properties of Pure and Eu3+-Doped NaY[SO4]2 ∙ H2O and Its Anhydrate NaY[SO4]2
Abstract
:1. Introduction
2. Materials and Methods
2.1. Synthesis
2.2. X-ray Experiments and Crystal-Structure Solution
2.3. Thermal Analysis
2.4. Luminescence Spectroscopy
2.5. IR and Raman Spectra
3. Results and Discussion
3.1. Structure Refinement and Description of NaY[SO4]2 ∙ H2O and NaY[SO4]2
3.2. Thermal Analysis
3.3. Luminescence-Spectroscopic Properties
3.4. IR and Raman Studies of NaY[SO4]2 ∙ H2O and NaY[SO4]2
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Compound | NaY[SO4]2 ∙ H2O | NaY[SO4]2 | |
---|---|---|---|
Crystal system | trigonal | monoclinic | |
Space group | P3221 (no. 154) | P21/m (no. 11) | |
Lattice parameters, | |||
a [pm] | 682.24(5) | 467.697(5) | |
b [pm] | = a | 686.380(6) | |
c [pm] | 1270.65(9) | 956.597(9) | |
β [°] | 90 | 96.8079(5) | |
Number of formula units, Z | 3 | 2 | |
Unit-cell volume, Vuc [nm³] | 0.51219(4) | 0.304919(5) | |
Molar volume, Vm [cm3 ∙ mol−1] | 102.81 | 91.81 | |
Calculated density, Dx [g ∙ cm−3] | 3.132 | 3.311 | |
Diffraction method | single crystal | powder | |
Instrument | κ-CCD | Stadi-P (transmission) | |
Radiation | Mo-Kα, λ = 71.07 pm | Cu-Kα, λ = 154.06 pm | |
Structure resolution and refinement | SHELX-97 | FULLPROF | |
Range in ±h, ±k, ±l | 8, 8, 16 | 4, 7, 10 | |
Range of 2ϴ [°] | 3–55 | 8–110 | |
Absorption coefficient, μ [mm−1] | 19.25 | − | |
Extinction coefficient, g | 0.0174(15) | − | |
Reflections collected | 8159 | 438 | |
and unique | 786 | − | |
Rint / Rσ | 0.080/0.036 | − | |
R1 / wR2 for all reflections | 0.031/0.070 | − | |
Goodness of Fit (GooF) | 1.074 | − | |
Residual e— density (max. / min.) | 0.60 and −0.48 | − | |
Flack-x parameter | −0.021(9) | − | |
Rp | − | 4.67 | |
Rwp | − | 7.52 | |
Rexp | − | 4.33 | |
χ2 | − | 3.02 | |
CSD number | 2016596 | 2072719 |
Atom | Wyckoff Site | Symmetry | x/a | y/b | z/c | U/pm2 |
---|---|---|---|---|---|---|
Na | 3b | .2. | 0.5299(3) | 0 | 1/6 | 211(5) |
Y | 3a | .2. | 0 | 0.56341(8) | 1/3 | 145(2) |
S | 6c | 1 | 0.9864(2) | 0.5437(2) | 0.09243(6) | 134(2) |
O1 | 6c | 1 | 0.1273(5) | 0.5055(5) | 0.0180(2) | 217(7) |
O2 | 6c | 1 | 0.8273(5) | 0.5829(5) | 0.0316(2) | 210(7) |
O3 | 6c | 1 | 0.8677(5) | 0.3517(5) | 0.1655(2) | 192(7) |
O4 | 6c | 1 | 0.1249(5) | 0.7408(5) | 0.1610(2) | 196(7) |
O5w | 3a | .2. | 0 | 0.9123(8) | 1/3 | 369(14) |
H | 6c | 1 | 0.063(11) | 0.957(11) | 0.042(4) | 554(36) |
Na | 2e | m | 0.6289(11) | 1/4 | 0.3506(4) | 195(12) |
Y | 2e | m | 0.6536(3) | 1/4 | 0.82110(12) | 167(3) |
S1 | 2e | m | 0.1619(7) | 1/4 | 0.5875(3) | 163(9) |
S2 | 2e | m | 0.1407(6) | 1/4 | 0.0715(3) | 183(9) |
O1 | 2e | m | 0.8254(13) | 1/4 | 0.0738(6) | 114(18) |
O2 | 2e | m | 0.2317(13) | 1/4 | 0.9259(6) | 105(17) |
O3 | 4f | 1 | 0.3075(10) | 0.0730(6) | 0.6574(4) | 177(14) |
O4 | 4f | 1 | 0.2628(10) | 0.0699(6) | 0.1470(4) | 176(13) |
O5 | 2e | m | 0.8757(14) | 1/4 | 0.6311(6) | 119(18) |
O6 | 2e | m | 0.1881(13) | 1/4 | 0.4401(6) | 106(18) |
NaY[SO4]2 ∙ H2O | NaY[SO4]2 | ||||
---|---|---|---|---|---|
d(Y–O2) | (1×) | 236.7(3) | d(Y–O5) | (1×) | 219.8(7) |
d(Y–O2) | (1×) | 239.7(4) | d(Y–O4) | (2×) | 224.5(4) |
d(Y–O5W) | (1×) | 238.0(3) | d(Y–O2) | (1×) | 231.7(6) |
d(Y–O1) | (2×) | 239.1(3) | d(Y–O3) | (2×) | 243.9(4) |
d(Y–O4) | (2×) | 224.0(3) | d(Y–O1) | (1×) | 245.5(6) |
d(Y–O3) | (2×) | 247.9(3) | d(Y–O2) | (1×) | 277.0(6) |
(Y–O) | (C.N. = 9) | 241.5 | (Y–O) | (C.N. = 8) | 238.8 |
d(Na–O3) | (2×) | 235.4(4) | d(Na–O3) | (2×) | 223.9(4) |
d(Na–O4) | (2×) | 242.5(4) | d(Na–O6) | (1×) | 232.4(8) |
d(Na–O1) | (2×) | 253.6(3) | d(Na–O6) | (1×) | 265.4(8) |
d(Na–O2) | (2×) | 287.9(3) | d(Na–O4) | (2×) | 273.2(5) |
(Na–O) | (C.N. = 8) | 254.9 | d(Na–O5) | (1×) | 279.3(7) |
d(Na–O1) | (1×) | 290.4(7) | |||
(Na–O) | (C.N. = 8) | 257.7 | |||
d(S–O1) | (1×) | 146.2(3) | |||
d(S–O2) | (1×) | 146.2(4) | d(S1–O6) | (1×) | 141.0(7) |
d(S–O3) | (1×) | 147.4(3) | d(S1–O5) | (1×) | 144.9(8) |
d(S–O4) | (1×) | 148.0(3) | d(S1–O3) | (2×) | 151.0(4) |
(S–O) | (C.N. = 4) | 147.2 | (S1–O) | (C.N. = 4) | 147.4 |
d(S2–O1) | (1×) | 147.7(7) | |||
d(S2–O2) | (1×) | 150.4(7) | |||
d(S2–O4) | (2×) | 150.9(4) | |||
(S2–O) | (C.N. = 4) | 150.0 |
NaY[SO4]2 ∙ H2O | ||||||||||
for Y | O2 | O2’ | O5 | O1 | O1’ | O4 | O4’ | O3 | O3’ | |
d(Y–O) [pm] | 236.68 | 236.70 | 238.03 | 239.12 | 239.13 | 243.98 | 244.06 | 247.86 | 247.93 | ∑(vij) |
vij | 0.385 | 0.385 | 0.372 | 0.361 | 0.361 | 0.316 | 0.316 | 0.285 | 0.284 | 3.065 |
for Na | O3 | O3’ | O4 | O4’ | O1 | O1’ | O2 | O2’ | ||
d(Na–O) [pm] | 235.35 | 235.35 | 242.50 | 242.50 | 253.58 | 253.66 | 287.92 | 287.99 | ∑(vij) | |
vij | 0.224 | 0.224 | 0.185 | 0.185 | 0.137 | 0.137 | 0.054 | 0.054 | 1.199 | |
for S | O1 | O2 | O3 | O4 | for H | O5w | ||||
d(S–O) [pm] | 101.46 | 101.46 | 101.47 | 101.48 | ∑(vij) | d(H–O) [pm] | 97.86 | |||
vij | 1.550 | 1.549 | 1.500 | 1.477 | 6.076 | vij | 0.926 | |||
NaY[SO4]2 | ||||||||||
for Y | O5 | O4 | O4 | O2 | O3 | O3 | O1 | O2 | ||
d(Y–O) [pm] | 219.77 | 224.48 | 224.48 | 231.68 | 243.87 | 243.87 | 245.53 | 277.00 | ∑(vij) | |
vij | 0.609 | 0.536 | 0.536 | 0.441 | 0.317 | 0.317 | 0.303 | 0.130 | 3.189 | |
for Na | O3 | O3’ | O6 | O6’ | O4 | O4’ | O5 | O1 | ||
d(Na–O) [pm] | 223.94 | 223.94 | 232.42 | 265.37 | 272.18 | 273.18 | 279.25 | 290.39 | ∑(vij) | |
vij | 0.305 | 0.305 | 0.242 | 0.100 | 0.083 | 0.081 | 0.068 | 0.051 | 1.234 | |
for S1 | O6 | O5 | O3 (2×) | for S2 | O1 | O2 | O4 (2×) | |||
d(S1–O) [pm] | 142.97 | 144.85 | 150.96 | ∑(vij) | d(S2–O) [pm] | 147.74 | 150.39 | 150.93 | ∑(vij) | |
vij | 1.691 | 1.607 | 1.362 | 6.022 | vij | 1.486 | 1.383 | 1.363 | 5.597 | |
Rij constant from [53] for | Y | Na | S | H | ||||||
distance to O | 2.014 | 1.80 | 1.624 | 0.95 | Å |
NaY[SO4]2 ∙ H2O | O1 | O2 | O3 | O4 | O5w | C.N. | |
Y | 2/1 | 2/1 | 2/1 | 2/1 | 1/1 | 9 | |
Na | 2/1 | 2/1 | 2/1 | 2/1 | 0/0 | 8 | |
S | 1/1 | 1/1 | 1/1 | 1/1 | 0/0 | 4 | |
H | 0/0 | 0/0 | 0/0 | 0/0 | 1/2 | 1 | |
C.N. | 3 | 3 | 3 | 3 | 3 | ||
NaY[SO4]2 | O1 | O2 | O3 | O4 | O5 | O6 | C.N. |
Y | 1/1 | 2/2 | 2/1 | 2/1 | 1/1 | 0/0 | 8 |
Na | 1/1 | 0/0 | 2/1 | 2/1 | 1/1 | 2/2 | 8 |
S1 | 0/0 | 0/0 | 2/1 | 0/0 | 1/1 | 1/1 | 4 |
S2 | 1/1 | 1/1 | 0/0 | 2/1 | 0/0 | 0/0 | 4 |
C.N. | 3 | 3 | 3 | 3 | 3 | 3 |
NaY[SO4]2 | NaY[SO4]2 ∙ H2O | Y2[SO4]3 ∙ 8 H2O | Y2[SO4]3 * | Na2[SO4] (thenardite) * | |
---|---|---|---|---|---|
[SO4]2– | |||||
δs | 413, 479 | 429, 492 | 442, 450, 467 | 452, 484, 504 | 451, 466 |
δas | 608, 629, 669 667, 685 | 628, 669 600, 626, 660 | 618 638, 652, 688, 743 | 609, 654 | 621, 632, 647 609, 634, 668 |
νs | 1015, 1046 1007, 1010, 1068 | 1020 1012, 1032, 1092 | 1015 1002, 1080, 1032 | 1013 | 933 |
νas | 1080, 1085, 1140, 1172 1120, 1140, 1289 | 1145, 1168 1135, 1165 | 1080, 1088, 1112, 1146 1132 | 1122, 1145, 1184 | 1102, 1129, 1152 1090 |
H2O | |||||
νas,s | 3536, 3592 | 3229, 3348, 3467 | |||
δ | 1606 | 1640 |
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Buyer, C.; Enseling, D.; Jüstel, T.; Schleid, T. Hydrothermal Synthesis, Crystal Structure, and Spectroscopic Properties of Pure and Eu3+-Doped NaY[SO4]2 ∙ H2O and Its Anhydrate NaY[SO4]2. Crystals 2021, 11, 575. https://doi.org/10.3390/cryst11060575
Buyer C, Enseling D, Jüstel T, Schleid T. Hydrothermal Synthesis, Crystal Structure, and Spectroscopic Properties of Pure and Eu3+-Doped NaY[SO4]2 ∙ H2O and Its Anhydrate NaY[SO4]2. Crystals. 2021; 11(6):575. https://doi.org/10.3390/cryst11060575
Chicago/Turabian StyleBuyer, Constantin, David Enseling, Thomas Jüstel, and Thomas Schleid. 2021. "Hydrothermal Synthesis, Crystal Structure, and Spectroscopic Properties of Pure and Eu3+-Doped NaY[SO4]2 ∙ H2O and Its Anhydrate NaY[SO4]2" Crystals 11, no. 6: 575. https://doi.org/10.3390/cryst11060575