============================================================ ELECTRONIC SUPPLEMENTARY INFORMATION ============================================================ TITLE: Tuning the Ferroelectric Polarization in $AA^{\prime}$MnWO$_6$ Double Perovskites through $A$ Cation Substitution AUTHORS: Joshua Young Alessandro Stroppa Silvia Picozzi James M. Rondinelli (JMR) ============================================================ CONTENTS: + AA_primeMnWO6_structures.zip This file contains the DFT relaxed manganese tungstate crystallographic information files (.CIFs) for each compound explored in the main text. Questions or request for additional information should be addressed to JMR at: jrondinelli@northwestern.edu ============================================================ RbLaMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.73755 _cell_length_b 5.75164 _cell_length_c 8.33748 _cell_angle_alpha 90.00000 _cell_angle_beta 90.54869 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb 2 a 0.75593 0.26203 -0.00050 1.00000 La La 2 a 0.75397 0.30225 0.50058 1.00000 Mn Mn 2 a 0.25530 0.27476 0.75095 1.00000 W W 2 a 0.24183 0.26932 0.25341 1.00000 O1 O 2 a 0.46366 0.52031 0.30682 1.00000 O2 O 2 a 0.49612 0.55315 0.69244 1.00000 O3 O 2 a 0.01109 -0.01924 0.74498 1.00000 O4 O 2 a 0.04062 0.00283 0.25229 1.00000 O5 O 2 a 0.17952 0.24854 0.49631 1.00000 O6 O 2 a 0.28004 0.26944 0.03259 1.00000 ============================================================ KLaMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.69632 _cell_length_b 5.72215 _cell_length_c 8.23681 _cell_angle_alpha 90.00000 _cell_angle_beta 90.50368 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K 2 a 0.75651 0.25752 -0.00063 1.00000 La La 2 a 0.75032 0.30612 0.50029 1.00000 Mn Mn 2 a 0.25486 0.27529 0.75508 1.00000 W W 2 a 0.24189 0.26939 0.24754 1.00000 O1 O 2 a 0.45747 0.52656 0.30516 1.00000 O2 O 2 a 0.48976 0.55925 0.69386 1.00000 O3 O 2 a 0.01939 -0.02779 0.75508 1.00000 O4 O 2 a 0.05040 -0.00490 0.24216 1.00000 O5 O 2 a 0.17491 0.24811 0.49464 1.00000 O6 O 2 a 0.29231 0.27384 0.02537 1.00000 ============================================================ KNdMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.63458 _cell_length_b 5.71816 _cell_length_c 8.24302 _cell_angle_alpha 90.00000 _cell_angle_beta 90.58737 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K 2 a 0.75437 0.25303 -0.00188 1.00000 Nd Nd 2 a 0.74450 0.32114 0.49940 1.00000 Mn Mn 2 a 0.25388 0.27786 0.75326 1.00000 W W 2 a 0.23787 0.26930 0.24899 1.00000 O1 O 2 a 0.44788 0.53245 0.31019 1.00000 O2 O 2 a 0.48387 0.56610 0.68831 1.00000 O3 O 2 a 0.03404 -0.04010 0.75565 1.00000 O4 O 2 a 0.06056 -0.01505 0.24108 1.00000 O5 O 2 a 0.16480 0.24218 0.49535 1.00000 O6 O 2 a 0.29122 0.27649 0.02734 1.00000 ============================================================ KYMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.51941 _cell_length_b 5.69261 _cell_length_c 8.25420 _cell_angle_alpha 90.00000 _cell_angle_beta 90.72898 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K 2 a 0.75368 0.24772 -0.00342 1.00000 Y Y 2 a 0.74132 0.33708 0.49875 1.00000 Mn Mn 2 a 0.25242 0.28099 0.74758 1.00000 W W 2 a 0.23373 0.26974 0.25313 1.00000 O1 O 2 a 0.43473 0.54106 0.32053 1.00000 O2 O 2 a 0.47405 0.57728 0.67695 1.00000 O3 O 2 a 0.05255 -0.05338 0.75412 1.00000 O4 O 2 a 0.07473 -0.02751 0.24248 1.00000 O5 O 2 a 0.14443 0.23110 0.49644 1.00000 O6 O 2 a 0.28907 0.27931 0.03209 1.00000 ============================================================ NaLaMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.57170 _cell_length_b 5.59700 _cell_length_c 8.01550 _cell_angle_alpha 90.00000 _cell_angle_beta 90.22514 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na 2 a 0.75256 0.24936 -0.00012 1.00000 La La 2 a 0.74267 0.30902 0.49968 1.00000 Mn Mn 2 a 0.24816 0.27766 0.76117 1.00000 W W 2 a 0.24587 0.27008 0.23354 1.00000 O1 O 2 a 0.45461 0.53582 0.30305 1.00000 O2 O 2 a 0.47824 0.56027 0.69765 1.00000 O3 O 2 a 0.03509 -0.04213 0.78054 1.00000 O4 O 2 a 0.06845 -0.02251 0.21574 1.00000 O5 O 2 a 0.16766 0.24960 0.49096 1.00000 O6 O 2 a 0.33516 0.29621 0.01275 1.00000 ============================================================ NaNdMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.54102 _cell_length_b 5.66654 _cell_length_c 8.03444 _cell_angle_alpha 90.00000 _cell_angle_beta 90.30340 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na 2 a 0.74852 0.24208 -0.00079 1.00000 Nd Nd 2 a 0.73700 0.32394 0.49945 1.00000 Mn Mn 2 a 0.24935 0.27760 0.75885 1.00000 W W 2 a 0.24085 0.26930 0.23708 1.00000 O1 O 2 a 0.44159 0.53846 0.31070 1.00000 O2 O 2 a 0.47582 0.57074 0.69038 1.00000 O3 O 2 a 0.04687 -0.05652 0.77866 1.00000 O4 O 2 a 0.08051 -0.02662 0.21405 1.00000 O5 O 2 a 0.15494 0.24060 0.49154 1.00000 O6 O 2 a 0.33297 0.30382 0.01829 1.00000 ============================================================ NaYMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.43831 _cell_length_b 5.63690 _cell_length_c 7.96131 _cell_angle_alpha 90.00000 _cell_angle_beta 90.26751 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na 2 a 0.74664 0.23669 -0.00084 1.00000 Y Y 2 a 0.73325 0.33624 0.49876 1.00000 Mn Mn 2 a 0.24839 0.28003 0.75606 1.00000 W W 2 a 0.23628 0.26976 0.24077 1.00000 O1 O 2 a 0.43051 0.54439 0.32082 1.00000 O2 O 2 a 0.46944 0.57861 0.68056 1.00000 O3 O 2 a 0.06132 -0.06498 0.77713 1.00000 O4 O 2 a 0.09061 -0.03433 0.21348 1.00000 O5 O 2 a 0.13480 0.22724 0.49326 1.00000 O6 O 2 a 0.33120 0.30976 0.02007 1.00000 ============================================================ RbNdMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.54496 _cell_length_b 5.63501 _cell_length_c 9.49225 _cell_angle_alpha 90.00000 _cell_angle_beta 92.22720 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb 2 a 0.76720 0.27148 -0.01015 1.00000 Nd Nd 2 a 0.73722 0.31554 0.49998 1.00000 Mn Mn 2 a 0.25528 0.27736 0.70475 1.00000 W W 2 a 0.22795 0.26856 0.26946 1.00000 O1 O 2 a 0.44265 0.53250 0.33548 1.00000 O2 O 2 a 0.49018 0.55994 0.66372 1.00000 O3 O 2 a 0.04908 -0.04084 0.73785 1.00000 O4 O 2 a 0.05159 -0.02100 0.25927 1.00000 O5 O 2 a 0.15466 0.23906 0.49062 1.00000 O6 O 2 a 0.29679 0.28079 0.08464 1.00000 ============================================================ RbYMnWO6 # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 1 21 1" _symmetry_Int_Tables_number 4 _cell_length_a 5.40683 _cell_length_b 5.59387 _cell_length_c 9.72094 _cell_angle_alpha 90.00000 _cell_angle_beta 93.13077 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb1 Rb 2 a 0.76565 0.27780 -0.01275 1.00000 Y1 Y 2 a 0.72916 0.32797 0.49950 1.00000 Mn1 Mn 2 a 0.25518 0.27907 0.69445 1.00000 W1 W 2 a 0.21825 0.26823 0.27623 1.00000 O1 O 2 a 0.42708 0.53801 0.35052 1.00000 O2 O 2 a 0.48510 0.56681 0.65005 1.00000 O3 O 2 a 0.07199 -0.05216 0.73603 1.00000 O4 O 2 a 0.05789 -0.03226 0.25828 1.00000 O5 O 2 a 0.12885 0.22030 0.48979 1.00000 O6 O 2 a 0.29975 0.28964 0.09837 1.00000