Structural Assessment of Fluorine, Chlorine, Bromine, Iodine, and Hydroxide Substitutions in Lead Arsenate Apatites (Mimetites)–Pb5(AsO4)3X
Abstract
:1. Introduction
2. Materials and Methods
2.1. Synthesis
2.2. Analytical Methods
3. Results
3.1. Preliminary Characteristics of the Synthesized Products
3.2. Rietveld Refinement from High-Resolution Synchrotron Data
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Intended Chemical Formula | Empirical Chemical Formula | Sample Name |
---|---|---|
Pb5(AsO4)3F | Pb5.00(AsO4)2.99F0.98 | mimetite-F |
Pb5(AsO4)3Cl | Pb5.00(AsO4)2.99Cl1.00 | mimetite-Cl |
Pb5(AsO4)3Br | Pb5.00(AsO4)2.98Br0.97 | mimetite-Br |
Pb5(AsO4)3I | Pb5.00(AsO4)3.03I0.60 | mimetite-I |
Pb5(AsO4)3OH | Pb5.00(AsO4)3.01OH1.00 | mimetite-OH |
Atom | Parameters | X = F | X = Cl | X = Br | X = I | X = OH | |
---|---|---|---|---|---|---|---|
a [Å] | 10.081 | 10.249 | 10.312 | 10.353 | 10.187 | ||
c [Å] | 7.426 | 7.443 | 7.474 | 7.530 | 7.523 | ||
V [Å3] | 653.619(8)a | 677.00(4) | 688.320(19) | 699.125(24) | 676.303(13) | ||
rX [Å]b | 1.33 | 1.81 | 1.96 | 2.20 | 1.37 | ||
Av CR [Å]c | 1.21 | 1.23 | 1.24 | 1.25 | 1.21 | ||
Pb(1) | x | 1/3 | 1/3 | 1/3 | 1/3 | 1/3 | |
y | 2/3 | 2/3 | 2/3 | 2/3 | 2/3 | ||
z | 0.00463(14) | 0.00506 | 0.00577(34) | 0.00706(27) | 0.00357 | ||
Uiso [Å2] | 0.01415(10) | 0.01967 | 0.02438 | 0.02871 | 0.02292 | ||
Pb(2) | x | 0.23638(5) | 0.25085 | 0.25530(12) | 0.25888(12) | 0.24762 | |
y | 1.00391(9) | 1.00362 | 1.00160(20) | 0.99753(19) | 0.99940 | ||
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | ||
Uiso [Å2] | 0.02296(10) | 0.01971 | 0.02286 | 0.03552 | 0.03163 | ||
As | x | 0.40395(11) | 0.40714 | 0.40896(20) | 0.40491(21) | 0.40060 | |
y | 0.38267(10) | 0.38331 | 0.37815(17) | 0.380001(17) | 0.37689 | ||
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | ||
Uiso [Å2] | 0.00984(23) | 0.00883 | 0.00838 | 0.01515 | 0.01508 | ||
O(1) | x | 0.3208(6) | 0.32833 | 0.34000h | 0.3567(18) | 0.33388 | |
y | 0.4936(5) | 0.49474 | 0.49543h | 0.5111(14) | 0.49738 | ||
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | ||
Uiso [Å2] | 0.0128(17) | 0.04555 | 0.08219 | 0.09133 | 0.02269 | ||
O(2) | x | 0.59886(15) | 0.60045 | 0.60049(23) | 0.5960(7) | 0.59424 | |
y | 0.4962(5) | 0.48128 | 0.4738(12) | 0.4827(12) | 0.48179 | ||
z | 1/4 | 1/4 | 1/4 | 1/4 | 1/4 | ||
Uiso [Å2] | 0.0158(18) | 0.02689 | 0.03885 | 0.07495 | 0.06533 | ||
O(3) | x | 0.3518(4) | 0.35298 | 0.3494(10) | 0.3591(10) | 0.35403 | |
y | 0.2658(4) | 0.27245 | 0.2733(9) | 0.2650(9) | 0.26182 | ||
z | 0.0689(5) | 0.06819 | 0.0636(8) | 0.0758(9) | 0.07079 | ||
Uiso [Å2] | 0.0190(13) | 0.04534 | 0.06731 | 0.11329 | 0.03906 | ||
X | x | 0 | 0 | 0 | 0 | 0 | |
y | 0 | 0 | 0 | 0 | 0 | ||
z | 1/2 | 1/2 | 1/2 | 1/2 | 0.37433 | ||
Uiso [Å2] | 0.138(7) | 0.00555 | 0.01941 | 0.025f | 0.52451 | ||
Occ.d | 1.012(19) | 0.80446 | 0.797(5) | 0.4629(29) | 0.86556 | ||
x | 0e | 0e | 0i | 0e | |||
y | 0e | 0e | 0i | 0e | |||
z | 1/2e | 1/2e | 1/2i | 0.37182e | |||
Uiso [Å2] | 0.025e,f | 0.025e,f | 0.025f,i | 0.03003e,f | |||
Occ. | 0.0535e | 0.044(5)e | 0.6150(29)i | 0.04227e | |||
x | 0.74971g | 0.796(5)g | 0.59585g | ||||
y | 0.78630g | 0.828(5)g | 1.10557g | ||||
z | 0.12045g | 0.102(5)g | 0.12728g | ||||
Uiso [Å2] | 0.025f,g | 0.025f,g | 0.03003f,g | ||||
Occ. | 0.18841g | 0.143(14)g | 0.14682g | ||||
wRp [%] | 9.64 | 7.64 | 8.38 | 7.46 | 9.53 | ||
Rp [%] | 7.67 | 6.43 | 7.10 | 6.28 | 7.94 | ||
χ2 | 3.056 | 0.901 | 1.021 | 1.009 | 1.918 |
Bonds | This Study | Dai et al. [64] | ||||
---|---|---|---|---|---|---|
X = F | X = Cl | X = Br | X = I | X = OH | X = Cl | |
As–O(1) | 1.700 | 1.696 | 1.681 | 1.664(6) | 1.674 | 1.70 |
As–O(2) | 1.709 | 1.715 | 1.710 | 1.715(6) | 1.710 | 1.72 |
As–O(3) | 1.689 | 1.673 | 1.679 | 1.673(4) | 1.691 | 1.67 |
Average As–O | 1.698(9) | 1.689(20) | 1.687(15) | 1.68(1) | 1.691(12) | 1.69 |
Distortion index | 0.004 | 0.009 | 0.006 | 0.010 | 0.005 | |
Pb(1)–O(1) | 2.482 | 2.518 | 2.564 | 2.528(5) | 2.534 | 2.52 |
Pb(1)–O(2) | 2.803(4) | 2.718 | 2.685(9) | 2.793(9) | 2.754 | 2.78 |
Pb(1)–O(3) | 2.946(4) | 3.002 | 3.054 | 2.963(9) | 2.944 | 2.94 |
Pb(2)–O(1) | 3.005(5) | 3.063 | 3.137 | 3.264 | 3.058 | 3.07 |
Pb(2)–O(2) | 2.362(4) | 2.385 | 2.421(11) | 2.322(10) | 2.398 | 2.33 |
Pb(2)–O(3) | 2.605 | 2.567 | 2.514(6) | 2.643(7) | 2.617 | 2.63 |
Pb(2)–O(3) | 2.657(4) | 2.762 | 2.831(10) | 2.755(10) | 2.691 | 2.73 |
Pb(2)–X | 3.005 | 3.158 | 3.222 | 3.286 | 2.693 | 3.16 |
Twist angle (φ)° | 20.34(20) | 19.04(26) | 16.38(05) | 11.42(16) | 18.60(26) | 18 |
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Sordyl, J.; Puzio, B.; Manecki, M.; Borkiewicz, O.; Topolska, J.; Zelek-Pogudz, S. Structural Assessment of Fluorine, Chlorine, Bromine, Iodine, and Hydroxide Substitutions in Lead Arsenate Apatites (Mimetites)–Pb5(AsO4)3X. Minerals 2020, 10, 494. https://doi.org/10.3390/min10060494
Sordyl J, Puzio B, Manecki M, Borkiewicz O, Topolska J, Zelek-Pogudz S. Structural Assessment of Fluorine, Chlorine, Bromine, Iodine, and Hydroxide Substitutions in Lead Arsenate Apatites (Mimetites)–Pb5(AsO4)3X. Minerals. 2020; 10(6):494. https://doi.org/10.3390/min10060494
Chicago/Turabian StyleSordyl, Julia, Bartosz Puzio, Maciej Manecki, Olaf Borkiewicz, Justyna Topolska, and Sylwia Zelek-Pogudz. 2020. "Structural Assessment of Fluorine, Chlorine, Bromine, Iodine, and Hydroxide Substitutions in Lead Arsenate Apatites (Mimetites)–Pb5(AsO4)3X" Minerals 10, no. 6: 494. https://doi.org/10.3390/min10060494