Journal of

GEOsciences

  (Formerly Journal of the Czech Geological Society)

Original Paper

Sergey V. Krivovichev

Hydrogen bonding and structural complexity of the Cu₃(AsO₄)(OH)₃ polymorphs (clinoclase, gilmarite): a theoretical study

Journal of Geosciences, volume 62 (2017), issue 2, 79 - 85

DOI: http://doi.org/10.3190/jgeosci.231

Bach A, Fischer D, Jansen M (2013) Metastable phase formation of indium monochloride from an amorphous feedstock. Z Anorg Allg Chem 639: 465-467
http://doi.org/10.1002/zaac.201200509

Blatov VA, Shevchenko AP, Proserpio DM (2014) Applied topological analysis of crystal structures with the program package ToposPro. Cryst Growth Des 14: 3576-3586
http://doi.org/10.1021/cg500498k

Bournon JL (1801) Sur le arséniates de cuvre, et de fer, du comté de Cornouailles. Jour des Mines 11: 35-62

Dovesi R, Orlando R, Erba A, Zicovich-Wilson CM, Civalleri B, Casassa S, Maschio L, Ferrabone M, De La Pierre M, D’Arco P, Noel Y, Causa M, Rerat M, Kirtman B (2014) CRYSTAL14: a program for ab initio investigation of crystalline solids. Int J Quantum Chem 114: 1287-1317
http://doi.org/10.1002/qua.24658

Eby RK, Hawthorne FC (1990) Clinoclase and the geometry of [5]-coordinate Cu²⁺ in minerals. Acta Crystallogr C46: 2291-2294

Fischer D, Jansen M (2002) Low-activation and solid-state syntheses by reducing transport lengths to atomic scales as demonstrated by case studies on AgNO₃ and AgO. J Amer Chem Soc 124: 3488-3489
http://doi.org/10.1021/ja017845a

Frost RL, Martens WN, Williams PA (2002) Raman spectroscopy of the phase-related basic copper arsenate minerals olivenite, cornwallite, cornubite and clinoclase. J Raman Spectrosc 33: 475-484
http://doi.org/10.1002/jrs.880

Ghose S, Fehlmann M, Sundaralingam M (1965) The crystal structure of clinoclase, Cu₃AsO₄(OH)₃. Acta Crystallogr 18: 777-787
http://doi.org/10.1107/S0365110X65001779

Goldsmith JR (1953) A “simplexity principle” and its relation to “ease” of crystallization. J Geol 61: 439-451
http://doi.org/10.1086/626111

Holleman AF, Wiberg F, Wiberg N (2001) Inorganic Chemistry. Academic Press, San Diego, CA, pp 1-507

Krivovichev SV (2012) Topological complexity of crystal structures: quantitative approach. Acta Crystallogr A68: 393-398
http://doi.org/10.1107/S0108767312012044

Krivovichev SV (2013) Structural complexity of minerals: information storage and processing in the mineral world. Mineral Mag 77: 275-326
http://doi.org/10.1180/minmag.2013.077.3.05

Krivovichev SV (2015) Structural complexity of minerals and mineral parageneses: information and its evolution in the mineral world. In: Danisi R, Armbruster T (eds) Highlights in Mineralogical Crystallography. Walter de Gruyter, Berlin/Boston, pp 31-73
http://doi.org/10.1515/9783110417104-004

Krivovichev SV (2016) Structural complexity and configurational entropy of crystalline solids. Acta Crystallogr B72: 274-276

Krivovichev SV, Zolotarev AA, Pekov IV (2016) Hydrogen bonding system in euchroite, Cu₂(AsO₄)(OH)(H₂O)₃: low-temperature crystal-structure refinement and solid-state density functional theory modeling. Mineral Petrol 110: 877-883
http://doi.org/10.1007/s00710-016-0450-6

Krivovichev SV, Zolotarev AA, Popova VI (2016) Hydrogen bonding and structural complexity in the Cu₅(PO₄)₂(OH)₄ polymorphs (pseudomalachite, ludjibaite, reichenbachite): combined experimental and theoretical study. Struct Chem 27: 1715-1723
http://doi.org/10.1007/s11224-016-0820-z

Krivovichev SV, Hawthorne FC, Williams PA (2017) Structural complexity and crystallization: the Ostwald sequence of phases in the Cu₂(OH)₃Cl system (botallackite-atacamite-clinoatacamite). Struct Chem 28:153-159
http://doi.org/10.1007/s11224-016-0792-z

Lebernegg S, Tsirlin AA, Janson O, Rosner H (2013) Two energy scales of spin dimers in clinoclase Cu₃(AsO₄)(OH)₃. Phys Rev B87:235117
http://doi.org/10.1103/PhysRevB.87.235117

Magalhães MCF, Pedrosa de Jesus JD, Williams PA (1988) The chemistry of formation of some secondary arsenate minerals of copper(II), zinc(II), and lead(II). Mineral Mag 52: 679-690
http://doi.org/10.1180/minmag.1988.052.368.12

Majzlan J, Števko M, Dachs E, Benisek A, Plášil A, Sejkora J (in press) Thermodynamics, stability, crystal structure, and phase relations among euchroite, Cu₂(AsO₄)(OH)·3H₂O, and related minerals. Eur J Mineral,
http://doi.org/10.1127/ejm/2017/0029-2584

Martens WN, Frost RL, Kloprogge JT, Williams PA (2003) The basic copper arsenate minerals olivenite, cornubite, cornwallite, and clinoclase: An infrared emission and Raman spectroscopic study. Amer Miner 88: 501-508
http://doi.org/10.2138/am-2003-0404

Morse JW, Casey WH (1988) Ostwald processes and mineral paragenesis in sediments. Amer J Sci 288: 537-560
http://doi.org/10.2475/ajs.288.6.537

Niekawa N, Kitamura M (2013) Role of epitaxy-mediated transformation in Ostwald’s step rule: a theoretical study. CrystEngComm 15: 6932-6941
http://doi.org/10.1039/c3ce40582f

Peintinger MF, Oliveira DV, Bredow T (2013) Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations. J Comput Chem 34: 451-459
http://doi.org/10.1002/jcc.23153

Pekov IV, Zubkova NV, Yapaskurt VO, Belakovskiy DI, Vigasina MF, Sidorov EG, Pushcharovsky DY (2015) New arsenate minerals from the Arsenatnaya fumarole, Tolbachik Volcano, Kamchatka, Russia. III. Popovite, Cu₅O₂(AsO₄)₂. Mineral Mag 79: 133-143
http://doi.org/10.1180/minmag.2015.079.1.11

Pekov IV, Zubkova NV, Belakovskiy DI, Yapaskurt VO, Vigasina MF, Sidorov EG, Pushcharovsky DY (2015) New arsenate minerals from the Arsenatnaya fumarole, Tolbachik Volcano, Kamchatka, Russia. IV. Shchurovskyite, K₂CaCu₆O₂(AsO₄)₄ and dmisokolovite, K₃Cu₅AlO₂(AsO₄)₄. Mineral Mag 79: 1737-1753
http://doi.org/10.1180/minmag.2015.079.7.02

Pekov IV, Zubkova NV, Yapaskurt VO, Polekhovsky YuS, Vigasina MF, Belakovskiy DI, Britvin SN, Sidorov EG, Pushcharovsky DY (2016) New arsenate minerals from the Arsenatnaya fumarole, Tolbachik Volcano, Kamchatka, Russia. VI. Melanarsite, K₃Cu₇Fe³⁺O₄(AsO₄)₄. Mineral Mag 80: 855-867
http://doi.org/10.1180/minmag.2016.080.027

Plášil J, Sejkora J, Škoda R, Novák M, Kasatkin AV, Škácha P, Veselovský F, Fejfarová K, Ondruš P (2014) Hloušekite, (Ni,Co)Cu₄(AsO₄)₂(AsO₃OH)₂(H₂O)₉, a new member of the lindackerite supergroup from Jáchymov, Czech Republic. Mineral Mag 78: 1341-1353
http://doi.org/10.1180/minmag.2014.078.5.16

Plášil J, Kasatkin AV, Škoda R, Škácha P (2014) Klajite, MnCu₄(AsO₄)₂(AsO₃OH)₂(H₂O)₁₀, from Jáchymov (Czech Republic): the second world occurrence. Mineral Mag 78: 119-129
http://doi.org/10.1180/minmag.2014.078.1.09

Ruggiero MT, Erba A, Orlando R, Korter TM (2015) Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate. Phys Chem Chem Phys 17: 31023-31029
http://doi.org/10.1039/C5CP05554G

Ruiz E, Llunell M, Cano J, Rabu P, Drillon M, Massobrio C (2006) Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: the prototypical case of Cu₂(OH)₃NO₃. J Phys Chem B110: 115-118
http://doi.org/10.1021/jp056386n

Sarp H, Černý R (1999) Gilmarite, Cu₃(AsO₄)(OH)₃, a new mineral: its description and crystal structure. Eur J Mineral 11:549-555
http://doi.org/10.1127/ejm/11/3/0549