# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Masatomo Yashima'
_publ_contact_author_email       YASHIMA@MATERIA.TITECH.AC.JP

_publ_section_title              
;
Order-Disorder and Displacive Components in the
Ferroelectric-Paraelectric Phase Transition of Potassium Titanyl
Phosphate KTiOPO4
;
loop_
_publ_author_name
'Masatomo Yashima'
'Takafumi Komatsu'

# Attachment 'KTPfrom297to1358K.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 704284'

_pd_phase_name                   'Pnna KTP'
_cell_length_a                   12.98220(78)
_cell_length_b                   10.54179(54)
_cell_length_c                   6.51038(39)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_Int_Tables_number      52

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.6230(8) 0.25000 0.25000 Biso 1.25(15) Ti
Ti2 1.0 0.50000 0.50000 0.50000 Biso 1.25(15) Ti
O3 1.0 0.5267(4) 0.12408(59) 0.20816(85) Biso 3.16(7) O
P1 1.0 0.75000 0.50000 0.415(1) Biso 1.94(12) P
O1 1.0 0.76493(43) 0.61488(54) 0.27971(77) Biso 3.16(7) O
O2 1.0 0.84545(39) 0.47806(73) 0.55103(79) Biso 3.16(7) O
P2 1.0 0.42672(58) 0.75000 0.25000 Biso 1.94(12) P
O4 1.0 0.3605(5) 0.71942(65) 0.06269(84) Biso 3.16(7) O
O5 1.0 0.50012(46) 0.86340(53) 0.20759(81) Biso 3.16(7) O
K1 0.47(3) 0.630(2) 0.6887(34) -0.0167(34) Biso 5.0(4) K
K2 0.53(3) 0.3613(17) 0.4059(24) 0.0481(34) Biso 5.0(4) K
_chemical_name_common            'Pnna KTP'

#======================================================================

# CRYSTAL DATA of KTP at 1256 K

#----------------------------------------------------------------------

#Rietveld analysis of neutron powder diffraction
#data of KTP KTiOPO4 taken at 1256 K

data_2
_database_code_depnum_ccdc_archive 'CCDC 704285'

_pd_phase_name                   'Pnna KTP'
_cell_length_a                   12.96100(79)
_cell_length_b                   10.53218(54)
_cell_length_c                   6.49534(39)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_Int_Tables_number      52

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.62106(78) 0.25000 0.25000 Biso 1.27(13) Ti
Ti2 1.0 0.50000 0.50000 0.50000 Biso 1.27(13) Ti
O3 1.0 0.5259(4) 0.12418(56) 0.20747(82) Biso 2.95(4) O
P1 1.0 0.75000 0.50000 0.416(1) Biso 1.78(10) P
O1 1.0 0.76485(41) 0.6150(5) 0.27906(76) Biso 2.95(4) O
O2 1.0 0.84606(38) 0.47995(66) 0.55326(77) Biso 2.95(4) O
P2 1.0 0.42735(57) 0.75000 0.25000 Biso 1.78(10) P
O4 1.0 0.35984(48) 0.7197(6) 0.06352(81) Biso 2.95(4) O
O5 1.0 0.50040(44) 0.8647(5) 0.20799(79) Biso 2.95(4) O
K1 0.51(3) 0.6228(18) 0.6790(26) -0.010(3) Biso 4.6(3) K
K2 0.49(3) 0.357(2) 0.4053(25) 0.0588(38) Biso 4.6(3) K
_chemical_name_common            'Pnna KTP'

#======================================================================

# CRYSTAL DATA of KTP at 1155 K

#----------------------------------------------------------------------

#Rietveld analysis of neutron powder diffraction
#data of KTP KTiOPO4 taken at 1155 K

data_3
_database_code_depnum_ccdc_archive 'CCDC 704286'

_pd_phase_name                   'P n a 21 KTP'
_cell_length_a                   12.93969(96)
_cell_length_b                   6.48158(49)
_cell_length_c                   10.53899(65)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.371(1) 0.5022(99) 0 Biso 1.1(2) Ti
O6 1.0 0.2786(22) 0.5376(47) -0.1293(65) Biso 2.69(10) O
Ti2 1.0 0.2469(35) 0.2509(81) 0.2448(74) Biso 1.1(2) Ti
O5 1.0 0.2747(23) 0.4568(45) 0.1220(66) Biso 2.69(10) O
P1 1.0 0.4963(25) 0.3340(14) 0.2487(66) Biso 1.85(18) P
O1 1.0 0.4807(17) 0.4831(35) 0.1397(59) Biso 2.69(10) O
O2 1.0 0.5110(19) 0.4604(31) 0.3703(59) Biso 2.69(10) O
O3 1.0 0.4038(22) 0.201(4) 0.2705(63) Biso 2.69(10) O
O4 1.0 0.5960(23) 0.1950(41) 0.2254(65) Biso 2.69(10) O
P2 1.0 0.17858(81) 0.5033(69) 0.502(7) Biso 1.85(18) P
O7 1.0 0.1174(19) 0.3106(39) 0.5357(59) Biso 2.69(10) O
O8 1.0 0.1051(16) 0.6816(39) 0.4789(62) Biso 2.69(10) O
O9 1.0 0.2542(17) 0.5414(49) 0.609(6) Biso 2.69(10) O
O10 1.0 0.2469(19) 0.4609(47) 0.382(6) Biso 2.69(10) O
K1 0.48(9) 0.3798(41) 0.7662(86) 0.3031(97) Biso 2.2(5) K
K2 0.47(6) 0.1049(44) 0.7055(92) 0.0494(88) Biso 2.2(5) K
K1s 0.52(9) 0.3676(39) 0.7556(78) 0.4063(85) Biso 2.2(5) K
K2s 0.53(6) 0.1036(38) 0.6759(77) 0.1440(83) Biso 2.2(5) K
_chemical_name_common            'P n a 21 KTP'

#======================================================================

# CRYSTAL DATA of KTP at 951 K

#----------------------------------------------------------------------

#Rietveld analysis of neutron powder
#diffraction data of KTP KTiOPO4 taken at 951 K
data_4
_database_code_depnum_ccdc_archive 'CCDC 704287'

_pd_phase_name                   'P n a 21 KTP'
_cell_length_a                   12.90532(54)
_cell_length_b                   6.45983(27)
_cell_length_c                   10.5620(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.37303(79) 0.4994(57) 0 Biso 0.99(18) Ti
O6 1.0 0.2700(11) 0.5437(24) -0.116(3) Biso 2.01(3) O
Ti2 1.0 0.2472(18) 0.2626(38) 0.2411(41) Biso 0.99(18) Ti
O5 1.0 0.28134(92) 0.4673(25) 0.136(3) Biso 2.01(3) O
P1 1.0 0.4957(14) 0.337(1) 0.2481(33) Biso 1.28(10) P
O1 1.0 0.4858(11) 0.4839(25) 0.1452(29) Biso 2.01(3) O
O2 1.0 0.5132(11) 0.4633(24) 0.3780(27) Biso 2.01(3) O
O3 1.0 0.4049(13) 0.1988(32) 0.2760(33) Biso 2.01(3) O
O4 1.0 0.5972(12) 0.1989(32) 0.2368(33) Biso 2.01(3) O
P2 1.0 0.17849(59) 0.4924(41) 0.5047(39) Biso 1.28(10) P
O7 1.0 0.1166(12) 0.3136(25) 0.5366(32) Biso 2.01(3) O
O8 1.0 0.1056(11) 0.6915(26) 0.4777(34) Biso 2.01(3) O
O9 1.0 0.25925(83) 0.5463(25) 0.6107(29) Biso 2.01(3) O
O10 1.0 0.24504(88) 0.4639(23) 0.385(3) Biso 2.01(3) O
K1 0.62(6) 0.376(3) 0.7752(67) 0.3175(56) Biso 3.2(4) K
K2 0.59(4) 0.1019(28) 0.6984(64) 0.0641(53) Biso 3.2(4) K
K1s 0.38(6) 0.3664(46) 0.762(9) 0.4055(76) Biso 3.2(4) K
K2s 0.41(4) 0.1029(44) 0.6850(94) 0.1566(76) Biso 3.2(4) K
_chemical_name_common            'P n a 21 KTP'

#======================================================================

# CRYSTAL DATA of KTP at 639 K

#----------------------------------------------------------------------

#Rietveld analysis of neutron powder diffraction
#data of KTP KTiOPO4 taken at 639 K
data_5
_database_code_depnum_ccdc_archive 'CCDC 704288'

_pd_phase_name                   'P n a 21 KTP'
_cell_length_a                   12.85628(59)
_cell_length_b                   6.43008(31)
_cell_length_c                   10.5752(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.37375(71) 0.4943(42) 0 Biso 0.82(17) Ti
O6 1.0 0.27138(93) 0.5394(21) -0.1168(25) Biso 1.20(6) O
Ti2 1.0 0.2503(15) 0.2680(29) 0.239(3) Biso 0.82(17) Ti
O5 1.0 0.28035(82) 0.4674(21) 0.1391(27) Biso 1.20(6) O
P1 1.0 0.4996(14) 0.33596(99) 0.2522(27) Biso 0.83(10) P
O1 1.0 0.4840(9) 0.489(2) 0.1472(23) Biso 1.20(6) O
O2 1.0 0.510(1) 0.4600(16) 0.3790(22) Biso 1.20(6) O
O3 1.0 0.4024(11) 0.203(2) 0.2746(25) Biso 1.20(6) O
O4 1.0 0.5944(11) 0.1896(19) 0.2341(25) Biso 1.20(6) O
P2 1.0 0.18014(51) 0.4967(32) 0.5055(33) Biso 0.83(10) P
O7 1.0 0.1139(11) 0.3113(23) 0.5403(25) Biso 1.20(6) O
O8 1.0 0.109(1) 0.6933(24) 0.4808(27) Biso 1.20(6) O
O9 1.0 0.25857(81) 0.5463(21) 0.6127(24) Biso 1.20(6) O
O10 1.0 0.24620(79) 0.467(2) 0.3858(24) Biso 1.20(6) O
K1 0.74(9) 0.3741(26) 0.7763(48) 0.3079(44) Biso 3.1(3) K
K2 0.78(4) 0.104(2) 0.6940(42) 0.0612(36) Biso 3.1(3) K
K1s 0.26(9) 0.39359 0.79372 0.34173 Biso 3.1(3) K
K2s 0.22(4) 0.1151(86) 0.708(12) 0.1551(86) Biso 3.1(3) K
_chemical_name_common            'P n a 21 KTP'

#======================================================================

# CRYSTAL DATA of KTP at 297 K

#----------------------------------------------------------------------

#Rietveld analysis of neutron powder diffraction
#data of KTP KTiOPO4 taken at 297 K
data_6
_database_code_depnum_ccdc_archive 'CCDC 704289'

_pd_phase_name                   'P n a 21 KTP'
_cell_length_a                   12.8133(5)
_cell_length_b                   6.40272(28)
_cell_length_c                   10.58419(31)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.37457(86) 0.4927(39) 0 Biso 0.115(13) Ti
O6 1.0 0.2740(15) 0.5403(28) -0.1131(26) Biso 0.23(3) O
Ti2 1.0 0.2506(23) 0.2632(41) 0.2548(43) Biso 0.115(13) Ti
O5 1.0 0.2773(14) 0.4664(27) 0.1456(28) Biso 0.23(3) O
P1 1.0 0.4993(18) 0.333(1) 0.2641(31) Biso 0.069(9) P
O1 1.0 0.485(1) 0.4891(22) 0.1529(23) Biso 0.23(3) O
O2 1.0 0.5086(13) 0.4587(18) 0.3817(23) Biso 0.23(3) O
O3 1.0 0.4035(13) 0.2003(25) 0.2851(27) Biso 0.23(3) O
O4 1.0 0.5964(13) 0.1910(24) 0.2454(25) Biso 0.23(3) O
P2 1.0 0.18006(55) 0.4984(39) 0.5134(29) Biso 0.069(9) P
O7 1.0 0.1140(14) 0.3054(25) 0.5357(23) Biso 0.23(3) O
O8 1.0 0.1097(14) 0.6867(26) 0.4836(25) Biso 0.23(3) O
O9 1.0 0.2577(11) 0.5328(25) 0.6297(22) Biso 0.23(3) O
O10 1.0 0.2502(11) 0.4582(25) 0.3982(22) Biso 0.23(3) O
K1 0.840(3) 0.3747(19) 0.7793(45) 0.3068(57) Biso 0.38(29) K
K2 0.923(3) 0.1020(15) 0.6982(34) 0.0671(27) Biso 0.38(29) K
K1s 0.160(3) 0.369(9) 0.825(23) 0.350(24) Biso 0.38(29) K
K2s 0.077(3) 0.093(14) 0.62(3) 0.157(18) Biso 0.38(29) K

#----------------------------------------------------------------------

#======================================================================

# End of the file

#----------------------------------------------------------------------

_chemical_name_common            'P n a 21 KTP'