add multi phase example

#(C) 2018 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.

data_9866-ICSD

_database_code_ICSD 9866

_audit_creation_date 1980-01-01

_audit_update_record 2015-02-01

_chemical_name_systematic 'Nickel oxide'

_chemical_formula_structural 'Ni O'

_chemical_formula_sum 'Ni1 O1'

_chemical_name_structure_type NaCl

_chemical_name_mineral Bunsenite

_exptl_crystal_density_diffrn 6.8

_publ_section_title

;

X-ray determination of electron-density distributions in oxides, Mg O, Mn O,

Co O, and Ni O, and atomic scattering factors of their constituent atoms

;

loop_

_citation_id

_citation_journal_full

_citation_year

_citation_journal_volume

_citation_page_first

_citation_page_last

_citation_journal_id_ASTM

primary 'Proceedings of the Japan Academy' 1979 55 43 48 PJACAW

loop_

_publ_author_name

'Sasaki, S.'

'Fujino, K.'

'Takeuchi, Y.'

_cell_length_a 4.178(1)

_cell_length_b 4.178(1)

_cell_length_c 4.178(1)

_cell_angle_alpha 90.

_cell_angle_beta 90.

_cell_angle_gamma 90.

_cell_volume 72.93

_cell_formula_units_Z 4

_symmetry_space_group_name_H-M 'F m -3 m'

_symmetry_Int_Tables_number 225

_refine_ls_R_factor_all 0.016

loop_

_symmetry_equiv_pos_site_id

_symmetry_equiv_pos_as_xyz

1 'z, y, -x'

2 'y, x, -z'

3 'x, z, -y'

4 'z, x, -y'

5 'y, z, -x'

6 'x, y, -z'

7 'z, -y, x'

8 'y, -x, z'

9 'x, -z, y'

10 'z, -x, y'

11 'y, -z, x'

12 'x, -y, z'

13 '-z, y, x'

14 '-y, x, z'

15 '-x, z, y'

16 '-z, x, y'

17 '-y, z, x'

18 '-x, y, z'

19 '-z, -y, -x'

20 '-y, -x, -z'

21 '-x, -z, -y'

22 '-z, -x, -y'

23 '-y, -z, -x'

24 '-x, -y, -z'

25 '-z, -y, x'

26 '-y, -x, z'

27 '-x, -z, y'

28 '-z, -x, y'

29 '-y, -z, x'

30 '-x, -y, z'

31 '-z, y, -x'

32 '-y, x, -z'

33 '-x, z, -y'

34 '-z, x, -y'

35 '-y, z, -x'

36 '-x, y, -z'

37 'z, -y, -x'

38 'y, -x, -z'

39 'x, -z, -y'

40 'z, -x, -y'

41 'y, -z, -x'

42 'x, -y, -z'

43 'z, y, x'

44 'y, x, z'

45 'x, z, y'

46 'z, x, y'

47 'y, z, x'

48 'x, y, z'

49 'z, y+1/2, -x+1/2'

50 'y, x+1/2, -z+1/2'

51 'x, z+1/2, -y+1/2'

52 'z, x+1/2, -y+1/2'

53 'y, z+1/2, -x+1/2'

54 'x, y+1/2, -z+1/2'

55 'z, -y+1/2, x+1/2'

56 'y, -x+1/2, z+1/2'

57 'x, -z+1/2, y+1/2'

58 'z, -x+1/2, y+1/2'

59 'y, -z+1/2, x+1/2'

60 'x, -y+1/2, z+1/2'

61 '-z, y+1/2, x+1/2'

62 '-y, x+1/2, z+1/2'

63 '-x, z+1/2, y+1/2'

64 '-z, x+1/2, y+1/2'

65 '-y, z+1/2, x+1/2'

66 '-x, y+1/2, z+1/2'

67 '-z, -y+1/2, -x+1/2'

68 '-y, -x+1/2, -z+1/2'

69 '-x, -z+1/2, -y+1/2'

70 '-z, -x+1/2, -y+1/2'

71 '-y, -z+1/2, -x+1/2'

72 '-x, -y+1/2, -z+1/2'

73 '-z, -y+1/2, x+1/2'

74 '-y, -x+1/2, z+1/2'

75 '-x, -z+1/2, y+1/2'

76 '-z, -x+1/2, y+1/2'

77 '-y, -z+1/2, x+1/2'

78 '-x, -y+1/2, z+1/2'

79 '-z, y+1/2, -x+1/2'

80 '-y, x+1/2, -z+1/2'

81 '-x, z+1/2, -y+1/2'

82 '-z, x+1/2, -y+1/2'

83 '-y, z+1/2, -x+1/2'

84 '-x, y+1/2, -z+1/2'

85 'z, -y+1/2, -x+1/2'

86 'y, -x+1/2, -z+1/2'

87 'x, -z+1/2, -y+1/2'

88 'z, -x+1/2, -y+1/2'

89 'y, -z+1/2, -x+1/2'

90 'x, -y+1/2, -z+1/2'

91 'z, y+1/2, x+1/2'

92 'y, x+1/2, z+1/2'

93 'x, z+1/2, y+1/2'

94 'z, x+1/2, y+1/2'

95 'y, z+1/2, x+1/2'

96 'x, y+1/2, z+1/2'

97 'z+1/2, y, -x+1/2'

98 'y+1/2, x, -z+1/2'

99 'x+1/2, z, -y+1/2'

100 'z+1/2, x, -y+1/2'

101 'y+1/2, z, -x+1/2'

102 'x+1/2, y, -z+1/2'

103 'z+1/2, -y, x+1/2'

104 'y+1/2, -x, z+1/2'

105 'x+1/2, -z, y+1/2'

106 'z+1/2, -x, y+1/2'

107 'y+1/2, -z, x+1/2'

108 'x+1/2, -y, z+1/2'

109 '-z+1/2, y, x+1/2'

110 '-y+1/2, x, z+1/2'

111 '-x+1/2, z, y+1/2'

112 '-z+1/2, x, y+1/2'

113 '-y+1/2, z, x+1/2'

114 '-x+1/2, y, z+1/2'

115 '-z+1/2, -y, -x+1/2'

116 '-y+1/2, -x, -z+1/2'

117 '-x+1/2, -z, -y+1/2'

118 '-z+1/2, -x, -y+1/2'

119 '-y+1/2, -z, -x+1/2'

120 '-x+1/2, -y, -z+1/2'

121 '-z+1/2, -y, x+1/2'

122 '-y+1/2, -x, z+1/2'

123 '-x+1/2, -z, y+1/2'

124 '-z+1/2, -x, y+1/2'

125 '-y+1/2, -z, x+1/2'

126 '-x+1/2, -y, z+1/2'

127 '-z+1/2, y, -x+1/2'

128 '-y+1/2, x, -z+1/2'

129 '-x+1/2, z, -y+1/2'

130 '-z+1/2, x, -y+1/2'

131 '-y+1/2, z, -x+1/2'

132 '-x+1/2, y, -z+1/2'

133 'z+1/2, -y, -x+1/2'

134 'y+1/2, -x, -z+1/2'

135 'x+1/2, -z, -y+1/2'

136 'z+1/2, -x, -y+1/2'

137 'y+1/2, -z, -x+1/2'

138 'x+1/2, -y, -z+1/2'

139 'z+1/2, y, x+1/2'

140 'y+1/2, x, z+1/2'

141 'x+1/2, z, y+1/2'

142 'z+1/2, x, y+1/2'

143 'y+1/2, z, x+1/2'

144 'x+1/2, y, z+1/2'

145 'z+1/2, y+1/2, -x'

146 'y+1/2, x+1/2, -z'

147 'x+1/2, z+1/2, -y'

148 'z+1/2, x+1/2, -y'

149 'y+1/2, z+1/2, -x'

150 'x+1/2, y+1/2, -z'

151 'z+1/2, -y+1/2, x'

152 'y+1/2, -x+1/2, z'

153 'x+1/2, -z+1/2, y'

154 'z+1/2, -x+1/2, y'

155 'y+1/2, -z+1/2, x'

156 'x+1/2, -y+1/2, z'

157 '-z+1/2, y+1/2, x'

158 '-y+1/2, x+1/2, z'

159 '-x+1/2, z+1/2, y'

160 '-z+1/2, x+1/2, y'

161 '-y+1/2, z+1/2, x'

162 '-x+1/2, y+1/2, z'

163 '-z+1/2, -y+1/2, -x'

164 '-y+1/2, -x+1/2, -z'

165 '-x+1/2, -z+1/2, -y'

166 '-z+1/2, -x+1/2, -y'

167 '-y+1/2, -z+1/2, -x'

168 '-x+1/2, -y+1/2, -z'

169 '-z+1/2, -y+1/2, x'

170 '-y+1/2, -x+1/2, z'

171 '-x+1/2, -z+1/2, y'

172 '-z+1/2, -x+1/2, y'

173 '-y+1/2, -z+1/2, x'

174 '-x+1/2, -y+1/2, z'

175 '-z+1/2, y+1/2, -x'

176 '-y+1/2, x+1/2, -z'

177 '-x+1/2, z+1/2, -y'

178 '-z+1/2, x+1/2, -y'

179 '-y+1/2, z+1/2, -x'

180 '-x+1/2, y+1/2, -z'

181 'z+1/2, -y+1/2, -x'

182 'y+1/2, -x+1/2, -z'

183 'x+1/2, -z+1/2, -y'

184 'z+1/2, -x+1/2, -y'

185 'y+1/2, -z+1/2, -x'

186 'x+1/2, -y+1/2, -z'

187 'z+1/2, y+1/2, x'

188 'y+1/2, x+1/2, z'

189 'x+1/2, z+1/2, y'

190 'z+1/2, x+1/2, y'

191 'y+1/2, z+1/2, x'

192 'x+1/2, y+1/2, z'

loop_

_atom_type_symbol

_atom_type_oxidation_number

Ni2+ 2

O2- -2

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_symmetry_multiplicity

_atom_site_Wyckoff_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_B_iso_or_equiv

_atom_site_occupancy

_atom_site_attached_hydrogens

Ni1 Ni2+ 4 a 0 0 0 0.414 1. 0

O1 O2- 4 b 0.5 0.5 0.5 0.61 1. 0

#End of TTdata_9866-ICSD

 No newline at end of file

#(C) 2024 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.

data_177063-ICSD

_database_code_ICSD 177063

_audit_creation_date 2024-08-01

_chemical_name_common 'Sodium nickel iron manganese dioxide'

_chemical_formula_structural 'Na (Ni0.33 Fe0.33 Mn0.33) O2'

_chemical_formula_sum 'Fe0.33 Mn0.33 Na1 Ni0.33 O2'

_chemical_name_structure_type α−NaFeO2

_exptl_crystal_density_diffrn 4.47

_citation_title

;

Mitigating the Jahn–Teller effect and enhancing the conductivity of O3-type

NaNi$_{1/3}$Fe$_{1/3}$Mn$_{1/3}$O$_2$ cathode through Mn replacement with Sc

for high-performance sodium-ion batteries

;

_publ_section_comment 'Cell and Type only determined'

loop_

_citation_id

_citation_journal_full

_citation_year

_citation_journal_volume

_citation_page_first

_citation_page_last

_citation_journal_id_ASTM

primary 'Journal of Alloys and Compounds' 2024 994 '' '' JALCEU

loop_

_citation_author_citation_id

_citation_author_name

primary 'Wang, Wenxu'

primary 'Sun, Yue'

primary 'Wen, Pengcong'

primary 'Zhou, Yueqiang'

primary 'Zhang, Dongyun'

primary 'Chang, Chengkang'

_cell_length_a 2.9822

_cell_length_b 2.9822

_cell_length_c 16.0512

_cell_angle_alpha 90.

_cell_angle_beta 90.

_cell_angle_gamma 120.

_cell_volume 123.63

_cell_formula_units_Z 3

_space_group_name_H-M_alt 'R -3 m H'

_space_group_IT_number 166

loop_

_space_group_symop_id

_space_group_symop_operation_xyz

1 'x-y, -y, -z'

2 '-x, -x+y, -z'

3 'y, x, -z'

4 'x-y, x, -z'

5 'y, -x+y, -z'

6 '-x, -y, -z'

7 '-x+y, y, z'

8 'x, x-y, z'

9 '-y, -x, z'

10 '-x+y, -x, z'

11 '-y, x-y, z'

12 'x, y, z'

13 'x-y+2/3, -y+1/3, -z+1/3'

14 '-x+2/3, -x+y+1/3, -z+1/3'

15 'y+2/3, x+1/3, -z+1/3'

16 'x-y+2/3, x+1/3, -z+1/3'

17 'y+2/3, -x+y+1/3, -z+1/3'

18 '-x+2/3, -y+1/3, -z+1/3'

19 '-x+y+2/3, y+1/3, z+1/3'

20 'x+2/3, x-y+1/3, z+1/3'

21 '-y+2/3, -x+1/3, z+1/3'

22 '-x+y+2/3, -x+1/3, z+1/3'

23 '-y+2/3, x-y+1/3, z+1/3'

24 'x+2/3, y+1/3, z+1/3'

25 'x-y+1/3, -y+2/3, -z+2/3'

26 '-x+1/3, -x+y+2/3, -z+2/3'

27 'y+1/3, x+2/3, -z+2/3'

28 'x-y+1/3, x+2/3, -z+2/3'

29 'y+1/3, -x+y+2/3, -z+2/3'

30 '-x+1/3, -y+2/3, -z+2/3'

31 '-x+y+1/3, y+2/3, z+2/3'

32 'x+1/3, x-y+2/3, z+2/3'

33 '-y+1/3, -x+2/3, z+2/3'

34 '-x+y+1/3, -x+2/3, z+2/3'

35 '-y+1/3, x-y+2/3, z+2/3'

36 'x+1/3, y+2/3, z+2/3'

loop_

_atom_type_symbol

_atom_type_oxidation_number

O2- -2

Ni3+ 3

Na1+ 1

Mn3+ 3

Fe3+ 3

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_symmetry_multiplicity

_atom_site_Wyckoff_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_B_iso_or_equiv

_atom_site_occupancy

O1 O2- 6 c 0 0 0.234 . 1

Ni1 Ni3+ 3 b 0 0 0.5 . 0.33

Na1 Na1+ 3 a 0 0 0 . 1

Mn1 Mn3+ 3 b 0 0 0.5 . 0.33

Fe1 Fe3+ 3 b 0 0 0.5 . 0.33

#End of TTdata_177063-ICSD

 No newline at end of file