#include #include namespace cctbx { namespace eltbx { namespace icsd_radii { namespace detail { namespace { /* Table of ionic radii Reference: U s e r ' s M a n u a l I C S D - C R Y S T I N ========================= Inorganic Crystal Structure Database in conjunction with Crystal Structure Information System and its application to CCDF - Cambridge Crystallographic Data File and MDF - Metal Data File G.Bergerhoff, B.Kilger, C.Witthauer, R.Hundt, R.Sievers Bonn 1986 Institut fuer Anorganische Chemie der Universitaet ------------------------------------------------------------- ICSD/CRYSTIN User's Manual. English Version. Translated by Ruth Schubert. Updated Dec. 1986. These radii are also the basis of the distance tests, which are routinely carried out when collecting data in the ICSD system. In this connection, negative increments are obtained for the specially small atoms C+4, D+1, H+1 and N+5. Radii "not in ICSD manual" were taken from Xtal 3.2 routine SX20 */ const raw_record table[] = { // BEGIN_COMPILED_IN_REFERENCE_DATA {"H", 0.78}, {"H1+", -0.38}, {"H1-", 1.40}, {"D", 0.78}, {"D1+", -0.24}, {"D1-", 1.40}, {"He", 1.00}, {"Li", 1.56}, {"Li1+", 0.59}, {"Be", 1.13}, {"Be2+", 0.17}, {"B", 0.95}, {"B1+", 0.58}, {"B2+", 0.40}, {"B3+", 0.02}, {"B2-", 1.06}, {"B3-", 1.22}, {"C", 0.86}, {"C1+", 0.79}, {"C2+", 0.60}, {"C3+", 0.55}, {"C4+", -0.08}, {"C1-", 1.10}, {"C2-", 1.38}, {"C4-", 1.77}, {"N", 0.80}, {"N1+", 0.59}, {"N2+", 0.37}, {"N3+", 0.16}, {"N4+", 0.15}, {"N5+", -0.12}, {"N1-", 1.10}, {"N2-", 1.29}, {"N3-", 1.48}, {"O", 0.66}, {"O1-", 0.93}, {"O2-", 1.21}, {"F", 0.64}, {"F7+", 0.08}, {"F1-", 1.15}, {"Ne", 1.00}, {"Na", 1.91}, {"Na1+", 0.97}, {"Mg", 1.60}, {"Mg2+", 0.49}, {"Al", 1.43}, {"Al3+", 0.39}, {"Si", 1.34}, {"Si2+", 1.25}, {"Si3+", 1.17}, {"Si4+", 0.26}, {"Si1-", 1.41}, {"Si4-", 2.72}, {"P", 1.30}, {"P1+", 1.01}, {"P2+", 0.73}, {"P3+", 0.44}, {"P4+", 0.40}, {"P5+", 0.17}, {"P1-", 1.59}, {"P2-", 1.20}, {"P3-", 2.17}, {"S", 1.04}, {"S1+", 1.26}, {"S2+", 0.87}, {"S3+", 0.62}, {"S4+", 0.37}, {"S5+", 0.34}, {"S6+", 0.12}, {"S1-", 1.44}, {"S2-", 1.84}, {"Cl", 1.62}, {"Cl1+", 1.30}, {"Cl3+", 1.05}, {"Cl5+", 0.12}, {"Cl7+", 0.20}, {"Cl1-", 1.81}, {"Ar", 1.00}, {"K", 2.34}, {"K1+", 1.33}, {"Ca", 1.97}, {"Ca1+", 1.70}, {"Ca2+", 0.99}, {"Sc", 1.64}, {"Sc1+", 1.36}, {"Sc2+", 1.09}, {"Sc3+", 0.73}, {"Ti", 1.45}, {"Ti2+", 0.86}, {"Ti3+", 0.67}, {"Ti4+", 0.53}, {"V", 1.35}, {"V1+", 1.02}, {"V2+", 0.79}, {"V3+", 0.64}, {"V4+", 0.59}, {"V5+", 0.36}, {"Cr", 1.27}, {"Cr1+", 1.07}, {"Cr2+", 0.73}, {"Cr3+", 0.62}, {"Cr4+", 0.44}, {"Cr5+", 0.35}, {"Cr6+", 0.30}, {"Mn", 1.32}, {"Mn1+", 0.88}, {"Mn2+", 0.67}, {"Mn3+", 0.58}, {"Mn4+", 0.54}, {"Mn5+", 0.55}, {"Mn6+", 0.27}, {"Mn7+", 0.26}, {"Mn1-", 1.06}, {"Fe", 1.27}, {"Fe1+", 0.84}, {"Fe2+", 0.61}, {"Fe3+", 0.49}, {"Fe4+", 0.54}, {"Fe6+", 0.30}, {"Co", 1.26}, {"Co1+", 0.80}, {"Co2+", 0.65}, {"Co3+", 0.52}, {"Co4+", 0.54}, {"Co1-", 1.30}, {"Ni", 1.24}, {"Ni1+", 0.68}, {"Ni2+", 0.69}, {"Ni3+", 0.60}, {"Ni4+", 0.56}, {"Cu", 1.28}, {"Cu1+", 0.46}, {"Cu2+", 0.62}, {"Cu3+", 0.60}, {"Zn", 1.39}, {"Zn2+", 0.60}, {"Ga", 1.40}, {"Ga1+", 1.14}, {"Ga2+", 0.88}, {"Ga3+", 0.47}, {"Ge", 1.40}, {"Ge2+", 0.73}, {"Ge3+", 0.63}, {"Ge4+", 0.40}, {"Ge4-", 2.72}, {"As", 1.50}, {"As2+", 0.52}, {"As3+", 0.58}, {"As4+", 0.64}, {"As5+", 0.33}, {"As1-", 1.59}, {"As2-", 1.85}, {"As3-", 2.11}, {"Se", 1.60}, {"Se1+", 1.39}, {"Se2+", 1.08}, {"Se4+", 0.50}, {"Se6+", 0.29}, {"Se1-", 1.77}, {"Se2-", 1.98}, {"Br", 1.11}, {"Br1+", 1.06}, {"Br3+", 0.82}, {"Br5+", 0.59}, {"Br7+", 0.39}, {"Br1-", 1.96}, {"Kr", 1.14}, /* not in ICSD manual */ {"Kr2+", 0.74}, {"Rb", 2.50}, {"Rb1+", 1.47}, {"Sr", 2.15}, {"Sr2+", 1.12}, {"Y", 1.80}, {"Y1+", 1.11}, {"Y2+", 1.30}, {"Y3+", 0.89}, {"Zr", 1.60}, {"Zr1+", 1.42}, {"Zr2+", 1.21}, {"Zr3+", 0.89}, {"Zr4+", 0.72}, {"Nb", 1.48}, {"Nb1+", 1.00}, {"Nb2+", 0.71}, {"Nb3+", 0.70}, {"Nb4+", 0.69}, {"Nb5+", 0.32}, {"Mo", 1.40}, {"Mo1+", 1.00}, {"Mo2+", 0.92}, {"Mo3+", 0.67}, {"Mo4+", 0.65}, {"Mo5+", 0.63}, {"Mo6+", 0.42}, {"Tc", 1.35}, {"Tc2+", 1.00}, {"Tc3+", 0.80}, {"Tc4+", 0.64}, {"Tc6+", 0.56}, {"Tc7+", 0.98}, {"Ru", 1.32}, {"Ru2+", 0.90}, {"Ru3+", 0.68}, {"Ru4+", 0.62}, {"Ru5+", 0.52}, {"Ru6+", 0.37}, {"Ru7+", 0.54}, {"Rh", 1.34}, {"Rh1+", 0.82}, {"Rh2+", 0.75}, {"Rh3+", 0.67}, {"Rh4+", 0.62}, {"Rh5+", 0.55}, {"Rh1-", 1.54}, {"Pd", 1.37}, {"Pd1+", 0.59}, {"Pd2+", 0.64}, {"Pd3+", 0.76}, {"Pd4+", 0.62}, {"Ag", 1.44}, {"Ag1+", 0.67}, {"Ag2+", 0.89}, {"Ag3+", 0.65}, {"Cd", 1.57}, {"Cd2+", 0.84}, {"In", 1.66}, {"In1+", 1.35}, {"In2+", 1.08}, {"In3+", 0.79}, {"Sn", 1.58}, {"Sn2+", 0.93}, {"Sn3+", 0.82}, {"Sn4+", 0.69}, {"Sb", 1.60}, {"Sb2+", 0.83}, {"Sb3+", 0.76}, {"Sb4+", 0.69}, {"Sb5+", 0.61}, {"Sb6+", 0.75}, {"Sb2-", 2.16}, {"Sb3-", 2.44}, {"Te", 1.70}, {"Te1+", 1.45}, {"Te2+", 1.20}, {"Te4+", 0.52}, {"Te6+", 0.56}, {"Te1-", 1.95}, {"Te2-", 2.21}, {"I", 1.95}, {"I1+", 1.70}, {"I3+", 1.39}, {"I5+", 0.62}, {"I7+", 0.50}, {"I1-", 2.20}, {"Xe", 1.33}, /* not in ICSD manual */ {"Xe2+", 1.10}, {"Xe4+", 0.83}, {"Xe6+", 0.55}, {"Xe8+", 0.40}, {"Cs", 2.71}, {"Cs1+", 1.67}, {"Ba", 2.24}, {"Ba2+", 1.34}, {"La", 1.87}, {"La1+", 1.40}, {"La2+", 1.27}, {"La3+", 1.06}, {"La4+", 1.01}, {"Ce", 1.82}, {"Ce2+", 1.30}, {"Ce3+", 1.03}, {"Ce4+", 0.80}, {"Pr", 1.83}, {"Pr2+", 1.00}, {"Pr3+", 1.01}, {"Pr4+", 0.78}, {"Nd", 1.82}, {"Nd2+", 1.30}, {"Nd3+", 1.00}, {"Nd4+", 0.90}, {"Pm", 1.63}, /* not in ICSD manual */ {"Pm3+", 0.98}, {"Sm", 1.80}, {"Sm2+", 1.10}, {"Sm3+", 0.96}, {"Eu", 2.04}, {"Eu2+", 1.17}, {"Eu3+", 0.95}, {"Eu4+", 0.65}, {"Gd", 1.80}, {"Gd1+", 0.91}, {"Gd2+", 0.94}, {"Gd3+", 0.94}, {"Gd4+", 1.00}, {"Tb", 1.78}, {"Tb1+", 1.50}, {"Tb2+", 1.22}, {"Tb3+", 0.92}, {"Tb4+", 0.76}, {"Dy", 1.77}, {"Dy2+", 1.10}, {"Dy3+", 0.91}, {"Ho", 1.77}, {"Ho2+", 1.10}, {"Ho3+", 0.89}, {"Er", 1.76}, {"Er1+", 1.50}, {"Er2+", 1.20}, {"Er3+", 0.88}, {"Tm", 1.75}, {"Tm2+", 1.16}, {"Tm3+", 0.87}, {"Yb", 1.94}, {"Yb2+", 0.90}, {"Yb3+", 0.86}, {"Lu", 1.73}, {"Lu2+", 1.20}, {"Lu3+", 0.85}, {"Hf", 1.59}, {"Hf2+", 1.10}, {"Hf3+", 0.97}, {"Hf4+", 0.71}, {"Ta", 1.48}, {"Ta1+", 0.88}, {"Ta2+", 0.83}, {"Ta3+", 0.67}, {"Ta4+", 0.66}, {"Ta5+", 0.64}, {"W", 1.41}, {"W2+", 0.80}, {"W3+", 0.75}, {"W4+", 0.65}, {"W5+", 0.66}, {"W6+", 0.41}, {"Re", 1.46}, {"Re1+", 1.23}, {"Re2+", 1.00}, {"Re3+", 0.77}, {"Re4+", 0.63}, {"Re5+", 0.52}, {"Re6+", 0.52}, {"Re7+", 0.40}, {"Os", 1.34}, {"Os1+", 1.20}, {"Os2+", 1.05}, {"Os4+", 0.63}, {"Os5+", 0.51}, {"Os6+", 0.33}, {"Os7+", 0.27}, {"Os8+", 0.20}, {"Ir", 1.36}, {"Ir1+", 1.37}, {"Ir2+", 1.00}, {"Ir3+", 0.73}, {"Ir4+", 0.63}, {"Ir5+", 0.68}, {"Pt", 1.39}, {"Pt2+", 0.80}, {"Pt3+", 0.73}, {"Pt4+", 0.63}, {"Pt5+", 0.58}, {"Pt6+", 0.50}, {"Au", 1.44}, {"Au1+", 1.37}, {"Au2+", 1.11}, {"Au3+", 0.70}, {"Au5+", 0.70}, {"Hg", 1.62}, {"Hg1+", 0.97}, {"Hg2+", 0.69}, {"Tl", 1.73}, {"Tl1+", 1.47}, {"Tl3+", 0.88}, {"Pb", 1.75}, {"Pb2+", 0.94}, {"Pb4+", 0.77}, {"Bi", 1.70}, {"Bi1+", 1.45}, {"Bi2+", 1.16}, {"Bi3+", 0.96}, {"Bi5+", 0.74}, {"Bi2-", 1.70}, {"Po", 1.70}, {"Po2+", 1.40}, {"Po4+", 1.10}, {"Po6+", 0.67}, {"At", 1.53}, /* not in ICSD manual */ {"At7+", 0.62}, {"Rn", 1.53}, /* not in ICSD manual */ {"Fr", 1.53}, /* not in ICSD manual */ {"Fr1+", 1.80}, {"Ra", 1.53}, /* not in ICSD manual */ {"Ra2+", 1.43}, {"Ac", 1.88}, {"Ac3+", 1.18}, {"Th", 1.80}, {"Th2+", 0.80}, {"Th3+", 0.90}, {"Th4+", 1.00}, {"Pa", 1.61}, {"Pa3+", 1.13}, {"Pa4+", 0.98}, {"Pa5+", 0.89}, {"U", 1.55}, {"U1+", 1.40}, {"U2+", 1.30}, {"U3+", 1.06}, {"U4+", 0.97}, {"U5+", 0.76}, {"U6+", 0.45}, {"Np", 1.58}, {"Np2+", 1.10}, {"Np3+", 1.04}, {"Np4+", 0.95}, {"Np5+", 0.80}, {"Np6+", 0.80}, {"Np7+", 0.71}, {"Pu", 1.64}, {"Pu2+", 0.90}, {"Pu3+", 1.00}, {"Pu4+", 0.80}, {"Pu5+", 0.70}, {"Pu6+", 0.60}, {"Am", 1.73}, {"Am2+", 1.20}, {"Am3+", 1.01}, {"Am4+", 0.92}, {"Am5+", 0.69}, {"Am6+", 0.50}, {"Cm", 1.42}, /* was 0.00 in ICSD manual */ {"Cm3+", 0.98}, {"Cm4+", 0.95}, {"Bk", 1.42}, /* not in ICSD manual */ {"Bk3+", 0.96}, {"Bk4+", 0.93}, {"Cf", 1.42}, /* not in ICSD manual */ {"Cf3+", 0.95}, {"Es", 1.42}, /* not in ICSD manual */ {"Fm", 1.42}, /* not in ICSD manual */ {"Md", 1.42}, /* not in ICSD manual */ {"No", 1.42}, /* not in ICSD manual */ {"Lr", 1.42}, /* not in ICSD manual */ {0, 0} // END_COMPILED_IN_REFERENCE_DATA }; const raw_record* find_record(std::string const& work_label, bool exact) { int m = 0; const raw_record* matching_record = 0; for (const raw_record* record = table; record->label; record++) { int i = basic::match_labels(work_label, record->label); if (i < 0) return record; if (i > m) { m = i; matching_record = record; } } if (exact || !matching_record) { throw error("Unknown ion label."); } return matching_record; } } // namespace } // namespace detail table::table(std::string const& label, bool exact) { std::string work_label = basic::strip_label(label, exact); record_ = detail::find_record(work_label, exact); } table_iterator::table_iterator() : current_("H", true) {} table table_iterator::next() { table result = current_; if (current_.is_valid()) current_.record_++; return result; } }}} // namespace cctbx::eltbx::icsd_radii