Jinshajiangite: structure, twinning and pseudo­symmetry

Jin, S.; Xu, H.; Lee, S.; Fu, P.

doi:10.1107/S2052520618006753

Jinshajiangite: structure, twinning and pseudosymmetry

The crystal structure of jinshajiangite based on a sample from its original discovery location is studied using single-crystal X-ray diffraction and transmission electron microscopy methods. Jinshajiangite is a titanium silicate mineral with an ideal chemical formula of BaNaFe₄Ti₂(Si₂O₇)₂O₂(OH)₂F. The structure of jinshajiangite is of $P\bar 1$ symmetry (triclinic system), with a = 8.7331 (2) Å, b = 8.7366 (2) Å, c = 11.0404 (3) Å, α = 81.477 (1)°, β = 110.184 (1)°, γ = 104.384 (1)° and V = 764.03 (3) Å³, instead of the previously proposed $C\bar 1$ cell [a = 10.7059 (5) Å, b = 13.7992 (7) Å, c = 20.760 (1) Å, α = 90.008 (1)°, β = 94.972 (1)°, γ = 89.984 (1)°, V = 3055.4 (4) Å³]. The basic topology of the new structure is similar to the previously proposed $C\bar 1$ structure, except there is only one type of titanium silicate and intermediate cation layer in the structure (instead of two types), which are all related by the translation along the c-axis. Even though there is a significant amount of Mn in the chemical composition, no obvious ordering between Fe and Mn is observed in the structure. All the mineral species of the perraultite-type structure (jinshajiangite, perraultite, surkhobite and bobshannonite) should have the same $P\bar 1$ structure as jinshajiangite with ∼10 Å d₀₀₁ spacing, and all the previously proposed monoclinic space groups were pseudosymmetry generated by nanoscale polysynthetic twinning on the (001) composition plane. The similar phenomenon observed in bafertisite is also discussed in the paper with an alternative polytype structure model proposed.

Keywords: jinshajiangite; pseudosymmetry; perraultite; bafertisite; polytype; bobshannonite.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520618006753/dk5066sup1.cif Contains datablocks I, III, II, IV
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520618006753/dk5066Isup2.hkl Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520618006753/dk5066IIsup3.hkl Contains datablock II
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520618006753/dk5066IIIsup4.hkl Contains datablock III
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520618006753/dk5066IVsup5.hkl Contains datablock IV
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520618006753/dk5066sup6.pdf Fig. S1 and polytype structural data for bafertisite, 1Tc1 and 1Tc2

CCDC references: 1841141; 1841142; 1841143; 1841144

Computing details top

(I) top

Crystal data top

Ba_0.59Ca_0.427FFe_2.05K_0.41Mn_1.95Na_0.573Nb_0.099O₁₈Si₄Ti_1.901	β = 110.184 (1)°
M_r = 868.5	γ = 104.384 (1)°
Triclinic, P1	V = 764.03 (3) Å³
Hall symbol: -P 1	Z = 2
a = 8.7331 (2) Å	F(000) = 825
b = 8.7366 (2) Å	Mo Kα radiation, λ = 0.71073 Å
c = 11.0404 (3) Å	T = 100 K
α = 81.477 (1)°	0.04 × 0.03 × 0.01 mm

Data collection top

Bruker CCD diffractometer	R_int = 0.137
Radiation source: X-ray tube	θ_max = 30.5°, θ_min = 2.0°
Graphite monochromator	h = −12→12
22339 measured reflections	k = −12→12
6985 independent reflections	l = −15→15
3361 reflections with I > 3σ(I)

Refinement top

Refinement on F²	96 constraints
R[F² > 2σ(F²)] = 0.041	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
wR(F²) = 0.104	(Δ/σ)_max = 0.008
S = 0.96	Δρ_max = 3.06 e Å⁻³
6985 reflections	Δρ_min = −1.92 e Å⁻³
303 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
A1a	0	0	0	0.00691 (14)	0.931 (3)
A1b	0	0	0	0.00691 (14)	0.069 (3)
A2a	0.5326 (2)	0.4666 (2)	0.00043 (19)	0.0286 (7)	0.1248 (17)
A2b	0.5326 (2)	0.4666 (2)	0.00043 (19)	0.0286 (7)	0.3752 (17)
B1a	0	0.5	0	0.0115 (7)	0.446 (13)
B1b	0	0.5	0	0.0115 (7)	0.554 (13)
B2a	0.5	0	0	0.0118 (7)	0.408 (13)
B2b	0.5	0	0	0.0118 (7)	0.592 (13)
Mo1a	0	0	0.5	0.0059 (3)	0.53 (6)
Mo1b	0	0	0.5	0.0059 (3)	0.47 (6)
Mo2a	0.5	0.5	0.5	0.0100 (4)	0.74 (6)
Mo2b	0.5	0.5	0.5	0.0100 (4)	0.26 (6)
Mo3a	0.12161 (7)	0.37480 (7)	0.48808 (6)	0.0053 (2)	0.50 (4)
Mo3b	0.12161 (7)	0.37480 (7)	0.48808 (6)	0.0053 (2)	0.50 (4)
Mo4a	0.61790 (7)	0.87562 (7)	0.49042 (6)	0.0053 (2)	0.39 (4)
Mo4b	0.61790 (7)	0.87562 (7)	0.49042 (6)	0.0053 (2)	0.61 (4)
Mo5a	0.24488 (7)	0.75031 (7)	0.49605 (6)	0.0065 (2)	0.53 (7)
Mo5b	0.24488 (7)	0.75031 (7)	0.49605 (6)	0.0065 (2)	0.4707
Mh1a	0.85422 (9)	0.21342 (9)	0.20335 (7)	0.0062 (3)	0.948 (4)
Mh1b	0.85422 (9)	0.21342 (9)	0.20335 (7)	0.0062 (3)	0.052 (4)
Mh2a	0.31472 (9)	0.75236 (9)	0.20174 (8)	0.0062 (3)	0.953 (4)
Mh2b	0.31472 (9)	0.75236 (9)	0.20174 (8)	0.0062 (3)	0.047 (4)
Si1	0.72862 (14)	0.82828 (15)	0.23899 (12)	0.0057 (4)
Si2	0.25189 (14)	0.34955 (15)	0.23743 (12)	0.0057 (4)
Si3	0.94687 (14)	0.61022 (15)	0.23848 (12)	0.0058 (4)
Si4	0.46887 (14)	0.13073 (15)	0.23840 (12)	0.0057 (4)
Xosi1	0.7848 (3)	0.8308 (4)	0.3954 (3)	0.0066 (10)
Xosi2	0.3009 (3)	0.3405 (4)	0.3949 (3)	0.0065 (10)
Xosi3	0.0291 (3)	0.5919 (4)	0.3953 (3)	0.0070 (11)
Xosi4	0.5385 (4)	0.0988 (4)	0.3952 (3)	0.0071 (11)
Xom1	0.9197 (4)	0.2109 (3)	0.3770 (3)	0.0077 (10)
Xom2	0.3967 (3)	0.7308 (4)	0.3747 (3)	0.0087 (11)
Xh11	0.8221 (4)	0.9842 (4)	0.1763 (3)	0.0123 (12)
Xh12	0.0737 (4)	0.2375 (4)	0.1741 (3)	0.0114 (11)
Xh13	0.8845 (4)	0.4423 (4)	0.1728 (3)	0.0110 (11)
Xh14	0.6166 (4)	0.1719 (4)	0.1736 (3)	0.0105 (11)
Xh21	0.5275 (4)	0.7979 (4)	0.1709 (3)	0.0103 (11)
Xh22	0.2596 (4)	0.5284 (4)	0.1722 (3)	0.0104 (11)
Xh23	0.0717 (4)	0.7333 (4)	0.1740 (3)	0.0107 (11)
Xh24	0.3236 (4)	0.9860 (4)	0.1729 (3)	0.0120 (12)
Xsi1	0.7734 (4)	0.6733 (4)	0.2015 (3)	0.0101 (11)
Xsi2	0.3930 (4)	0.2918 (4)	0.1983 (3)	0.0109 (11)
Xa1	0.1664 (3)	0.9629 (3)	0.4105 (3)	0.0062 (10)
Xa2	0.6698 (4)	0.4599 (4)	0.4146 (3)	0.0073 (10)
Xp	0.7740 (3)	0.2266 (3)	0.0007 (2)	0.0107 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
A1a	0.00475 (18)	0.0070 (2)	0.0085 (2)	0.00034 (14)	0.00198 (14)	−0.00077 (15)
A1b	0.00475 (18)	0.0070 (2)	0.0085 (2)	0.00034 (14)	0.00198 (14)	−0.00077 (15)
A2a	0.0281 (11)	0.0297 (12)	0.0114 (7)	−0.0209 (7)	0.0040 (8)	−0.0025 (8)
A2b	0.0281 (11)	0.0297 (12)	0.0114 (7)	−0.0209 (7)	0.0040 (8)	−0.0025 (8)
B1a	0.0070 (9)	0.0208 (12)	0.0075 (10)	0.0052 (7)	0.0017 (7)	−0.0007 (8)
B1b	0.0070 (9)	0.0208 (12)	0.0075 (10)	0.0052 (7)	0.0017 (7)	−0.0007 (8)
B2a	0.0171 (11)	0.0101 (11)	0.0080 (10)	0.0049 (8)	0.0024 (8)	−0.0008 (7)
B2b	0.0171 (11)	0.0101 (11)	0.0080 (10)	0.0049 (8)	0.0024 (8)	−0.0008 (7)
Mo1a	0.0022 (4)	0.0061 (5)	0.0093 (5)	0.0007 (3)	0.0015 (3)	−0.0013 (4)
Mo1b	0.0022 (4)	0.0061 (5)	0.0093 (5)	0.0007 (3)	0.0015 (3)	−0.0013 (4)
Mo2a	0.0037 (4)	0.0119 (5)	0.0154 (6)	−0.0030 (4)	0.0045 (4)	−0.0086 (4)
Mo2b	0.0037 (4)	0.0119 (5)	0.0154 (6)	−0.0030 (4)	0.0045 (4)	−0.0086 (4)
Mo3a	0.0030 (3)	0.0048 (3)	0.0081 (3)	0.0010 (2)	0.0015 (2)	−0.0010 (2)
Mo3b	0.0030 (3)	0.0048 (3)	0.0081 (3)	0.0010 (2)	0.0015 (2)	−0.0010 (2)
Mo4a	0.0025 (3)	0.0051 (3)	0.0084 (3)	0.0011 (2)	0.0016 (2)	−0.0008 (2)
Mo4b	0.0025 (3)	0.0051 (3)	0.0084 (3)	0.0011 (2)	0.0016 (2)	−0.0008 (2)
Mo5a	0.0030 (3)	0.0048 (4)	0.0105 (4)	0.0006 (2)	0.0007 (2)	−0.0014 (3)
Mo5b	0.0030 (3)	0.0048 (4)	0.0105 (4)	0.0006 (2)	0.0007 (2)	−0.0014 (3)
Mh1a	0.0040 (4)	0.0061 (4)	0.0072 (4)	−0.0013 (3)	0.0016 (3)	−0.0006 (3)
Mh1b	0.0040 (4)	0.0061 (4)	0.0072 (4)	−0.0013 (3)	0.0016 (3)	−0.0006 (3)
Mh2a	0.0042 (4)	0.0060 (4)	0.0070 (4)	−0.0015 (3)	0.0016 (3)	−0.0009 (3)
Mh2b	0.0042 (4)	0.0060 (4)	0.0070 (4)	−0.0015 (3)	0.0016 (3)	−0.0009 (3)
Si1	0.0043 (5)	0.0066 (6)	0.0073 (6)	0.0034 (4)	0.0016 (4)	−0.0005 (5)
Si2	0.0043 (5)	0.0067 (6)	0.0071 (6)	0.0036 (5)	0.0013 (4)	−0.0006 (5)
Si3	0.0042 (5)	0.0067 (6)	0.0075 (6)	0.0035 (4)	0.0018 (4)	−0.0001 (5)
Si4	0.0036 (5)	0.0075 (6)	0.0069 (6)	0.0029 (4)	0.0013 (4)	−0.0010 (5)
Xosi1	0.0054 (13)	0.0071 (15)	0.0062 (16)	0.0017 (12)	0.0000 (12)	−0.0016 (12)
Xosi2	0.0046 (13)	0.0065 (15)	0.0083 (16)	0.0025 (12)	0.0020 (12)	0.0015 (12)
Xosi3	0.0044 (13)	0.0075 (15)	0.0090 (16)	0.0004 (12)	0.0019 (12)	−0.0025 (12)
Xosi4	0.0071 (14)	0.0073 (15)	0.0081 (16)	0.0016 (12)	0.0043 (12)	0.0008 (12)
Xom1	0.0084 (14)	0.0072 (15)	0.0061 (15)	0.0006 (12)	0.0010 (12)	−0.0016 (12)
Xom2	0.0060 (14)	0.0108 (16)	0.0090 (16)	0.0001 (12)	0.0027 (12)	−0.0015 (13)
Xh11	0.0130 (15)	0.0094 (16)	0.0153 (18)	−0.0003 (13)	0.0077 (14)	−0.0001 (14)
Xh12	0.0053 (14)	0.0155 (17)	0.0121 (17)	−0.0014 (13)	0.0023 (12)	−0.0042 (14)
Xh13	0.0102 (15)	0.0104 (16)	0.0114 (17)	−0.0002 (13)	0.0038 (13)	−0.0019 (13)
Xh14	0.0089 (14)	0.0108 (16)	0.0122 (17)	0.0013 (13)	0.0045 (13)	−0.0005 (13)
Xh21	0.0081 (14)	0.0113 (16)	0.0105 (17)	0.0007 (13)	0.0029 (12)	−0.0002 (13)
Xh22	0.0084 (14)	0.0106 (16)	0.0110 (17)	0.0015 (13)	0.0017 (12)	−0.0012 (13)
Xh23	0.0090 (14)	0.0095 (16)	0.0116 (17)	−0.0011 (13)	0.0035 (13)	0.0006 (13)
Xh24	0.0103 (15)	0.0089 (16)	0.0136 (18)	0.0010 (13)	0.0009 (13)	−0.0005 (13)
Xsi1	0.0090 (14)	0.0106 (16)	0.0114 (16)	0.0037 (12)	0.0026 (12)	−0.0018 (13)
Xsi2	0.0092 (14)	0.0122 (17)	0.0119 (16)	0.0046 (12)	0.0024 (12)	−0.0009 (13)
Xa1	0.0038 (13)	0.0045 (14)	0.0116 (16)	0.0029 (11)	0.0029 (12)	0.0000 (12)
Xa2	0.0064 (13)	0.0075 (15)	0.0061 (15)	−0.0022 (11)	0.0027 (12)	0.0003 (12)
Xp	0.0115 (12)	0.0129 (13)	0.0061 (13)	0.0005 (10)	0.0025 (10)	−0.0001 (10)

(III) top

Crystal data top

Ba_0.59Ca_0.427FFe_2.05K_0.41Mn_1.95Na_0.573Nb_0.099O₁₈Si₄Ti_1.901	α = 89.9809 (13)°
M_r = 868.5	β = 94.9993 (17)°
Triclinic, X1	γ = 89.976 (2)°
Hall symbol: -X	V = 3056.11 (13) Å³
a = 10.7092 (2) Å	Z = 8
b = 13.8023 (2) Å	T = 100 K
c = 20.7547 (7) Å	0.04 × 0.03 × 0.01 mm

Data collection top

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
A1a	0	0	0	0.00691 (14)	0.931 (3)
A1b	0	0	0	0.00691 (14)	0.069 (3)
A2a	−0.49949 (15)	0.03289 (15)	0.00022 (9)	0.0286 (7)	0.1248 (17)
A2b	−0.49949 (15)	0.03289 (15)	0.00022 (9)	0.0286 (7)	0.3752 (17)
B1a	−0.25	−0.25	0	0.0115 (7)	0.446 (13)
B1b	−0.25	−0.25	0	0.0115 (7)	0.554 (13)
B2a	−0.25	0.25	0	0.0118 (7)	0.408 (13)
B2b	−0.25	0.25	0	0.0118 (7)	0.592 (13)
Mo1a	0.125	−0.125	0.25	0.0059 (3)	0.53 (6)
Mo1b	0.125	−0.125	0.25	0.0059 (3)	0.47 (6)
Mo2a	−0.375	−0.125	0.25	0.0100 (4)	0.74 (6)
Mo2b	−0.375	−0.125	0.25	0.0100 (4)	0.26 (6)
Mo3a	−0.12619 (5)	−0.24861 (5)	0.24404 (3)	0.0053 (2)	0.50 (4)
Mo3b	−0.12619 (5)	−0.24861 (5)	0.24404 (3)	0.0053 (2)	0.50 (4)
Mo4a	−0.62415 (5)	−0.25147 (5)	0.24521 (3)	0.0053 (2)	0.39 (4)
Mo4b	−0.62415 (5)	−0.25147 (5)	0.24521 (3)	0.0053 (2)	0.61 (4)
Mo5a	−0.37358 (5)	−0.37673 (5)	0.24803 (3)	0.0065 (2)	0.53 (7)
Mo5b	−0.37358 (5)	−0.37673 (5)	0.24803 (3)	0.0065 (2)	0.4711
Mh1a	−0.48298 (6)	0.26956 (6)	0.10167 (4)	0.0062 (3)	0.948 (4)
Mh1b	−0.48298 (6)	0.26956 (6)	0.10167 (4)	0.0062 (3)	0.052 (4)
Mh2a	−0.48311 (7)	−0.26926 (7)	0.10087 (4)	0.0062 (3)	0.953 (4)
Mh2b	−0.48311 (7)	−0.26926 (7)	0.10087 (4)	0.0062 (3)	0.047 (4)
Si1	−0.71870 (11)	−0.10958 (11)	0.11949 (6)	0.0057 (4)
Si2	−0.24136 (11)	−0.10819 (11)	0.11872 (6)	0.0057 (4)
Si3	−0.71893 (11)	0.10870 (11)	0.11924 (6)	0.0058 (4)
Si4	−0.24020 (11)	0.10947 (11)	0.11920 (6)	0.0057 (4)
Xosi1	−0.7090 (3)	−0.1219 (3)	0.19770 (15)	0.0066 (11)
Xosi2	−0.2220 (3)	−0.1185 (3)	0.19747 (15)	0.0065 (11)
Xosi3	−0.2117 (3)	−0.3802 (3)	0.19766 (15)	0.0070 (11)
Xosi4	−0.2198 (3)	0.1210 (3)	0.19760 (15)	0.0071 (11)
Xom1	−0.4711 (3)	0.2601 (3)	0.18851 (14)	0.0077 (11)
Xom2	−0.4701 (3)	−0.2607 (3)	0.18734 (15)	0.0087 (11)
Xh11	−0.8591 (3)	−0.1251 (3)	0.08816 (16)	0.0123 (12)
Xh12	−0.1121 (3)	−0.1254 (3)	0.08707 (16)	0.0114 (12)
Xh13	−0.6202 (3)	0.1779 (3)	0.08638 (16)	0.0110 (12)
Xh14	−0.3509 (3)	0.1790 (3)	0.08680 (16)	0.0105 (12)
Xh21	−0.6199 (3)	−0.1779 (3)	0.08547 (15)	0.0103 (11)
Xh22	−0.3510 (3)	−0.1774 (3)	0.08609 (16)	0.0104 (11)
Xh23	−0.3590 (3)	−0.3743 (3)	0.08702 (15)	0.0107 (12)
Xh24	−0.6115 (3)	−0.3744 (3)	0.08645 (16)	0.0120 (12)
Xsi1	−0.6730 (3)	−0.0003 (3)	0.10074 (15)	0.0101 (11)
Xsi2	−0.2928 (3)	0.0010 (3)	0.09914 (15)	0.0109 (11)
Oh1	−0.4620 (3)	−0.5008 (3)	0.20523 (14)	0.0062 (10)
Oh2	−0.4612 (3)	0.0013 (3)	0.20732 (14)	0.0073 (10)
Xp	−0.5001 (2)	0.2735 (2)	0.00033 (13)	0.0107 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
A1a	0.00531 (18)	0.0071 (3)	0.0085 (2)	0.00102 (17)	0.00136 (15)	−0.00049 (19)
A1b	0.00531 (18)	0.0071 (3)	0.0085 (2)	0.00102 (17)	0.00136 (15)	−0.00049 (19)
A2a	0.0069 (10)	0.0678 (16)	0.0114 (7)	0.0000 (10)	0.0018 (7)	0.0016 (9)
A2b	0.0069 (10)	0.0678 (16)	0.0114 (7)	0.0000 (10)	0.0018 (7)	0.0016 (9)
B1a	0.0159 (9)	0.0112 (16)	0.0075 (10)	0.0069 (8)	0.0012 (7)	−0.0005 (9)
B1b	0.0159 (9)	0.0112 (16)	0.0075 (10)	0.0069 (8)	0.0012 (7)	−0.0005 (9)
B2a	0.0157 (10)	0.0117 (16)	0.0080 (10)	−0.0042 (9)	0.0010 (7)	0.0001 (9)
B2b	0.0157 (10)	0.0117 (16)	0.0080 (10)	−0.0042 (9)	0.0010 (7)	0.0001 (9)
Mo1a	0.0045 (4)	0.0041 (7)	0.0093 (5)	0.0018 (4)	0.0022 (3)	−0.0007 (4)
Mo1b	0.0045 (4)	0.0041 (7)	0.0093 (5)	0.0018 (4)	0.0022 (3)	−0.0007 (4)
Mo2a	0.0062 (5)	0.0094 (8)	0.0154 (6)	0.0047 (4)	0.0064 (4)	0.0057 (5)
Mo2b	0.0062 (5)	0.0094 (8)	0.0154 (6)	0.0047 (4)	0.0064 (4)	0.0057 (5)
Mo3a	0.0044 (3)	0.0036 (5)	0.0081 (3)	0.0007 (3)	0.0017 (2)	−0.0006 (3)
Mo3b	0.0044 (3)	0.0036 (5)	0.0081 (3)	0.0007 (3)	0.0017 (2)	−0.0006 (3)
Mo4a	0.0043 (3)	0.0033 (5)	0.0084 (3)	0.0012 (3)	0.0016 (2)	−0.0008 (3)
Mo4b	0.0043 (3)	0.0033 (5)	0.0084 (3)	0.0012 (3)	0.0016 (2)	−0.0008 (3)
Mo5a	0.0047 (3)	0.0046 (5)	0.0105 (4)	0.0002 (3)	0.0031 (3)	−0.0018 (3)
Mo5b	0.0047 (3)	0.0046 (5)	0.0105 (4)	0.0002 (3)	0.0031 (3)	−0.0018 (3)
Mh1a	0.0032 (4)	0.0084 (6)	0.0072 (4)	0.0009 (3)	0.0012 (3)	−0.0005 (4)
Mh1b	0.0032 (4)	0.0084 (6)	0.0072 (4)	0.0009 (3)	0.0012 (3)	−0.0005 (4)
Mh2a	0.0032 (4)	0.0085 (6)	0.0070 (4)	0.0008 (3)	0.0013 (3)	−0.0002 (4)
Mh2b	0.0032 (4)	0.0085 (6)	0.0070 (4)	0.0008 (3)	0.0013 (3)	−0.0002 (4)
Si1	0.0075 (5)	0.0024 (9)	0.0073 (6)	0.0010 (5)	0.0012 (4)	−0.0007 (6)
Si2	0.0078 (5)	0.0024 (9)	0.0071 (6)	0.0010 (5)	0.0013 (5)	−0.0008 (6)
Si3	0.0074 (5)	0.0024 (9)	0.0075 (6)	0.0012 (5)	0.0008 (4)	−0.0009 (6)
Si4	0.0074 (5)	0.0030 (9)	0.0069 (6)	0.0017 (5)	0.0015 (4)	−0.0004 (6)
Xosi1	0.0076 (14)	0.006 (2)	0.0062 (16)	0.0000 (12)	0.0027 (12)	−0.0008 (15)
Xosi2	0.0061 (14)	0.005 (2)	0.0083 (16)	0.0009 (12)	−0.0001 (12)	−0.0023 (15)
Xosi3	0.0060 (14)	0.006 (2)	0.0090 (16)	0.0014 (12)	0.0027 (12)	0.0007 (15)
Xosi4	0.0062 (14)	0.007 (2)	0.0081 (16)	0.0010 (12)	−0.0013 (12)	0.0003 (15)
Xom1	0.0078 (14)	0.009 (2)	0.0061 (15)	−0.0012 (12)	0.0019 (12)	0.0001 (15)
Xom2	0.0072 (15)	0.010 (2)	0.0090 (16)	0.0025 (13)	0.0014 (12)	0.0006 (15)
Xh11	0.0077 (16)	0.014 (3)	0.0153 (18)	−0.0005 (14)	−0.0011 (13)	0.0016 (17)
Xh12	0.0088 (16)	0.014 (3)	0.0121 (17)	0.0050 (13)	0.0042 (13)	0.0015 (17)
Xh13	0.0086 (15)	0.013 (3)	0.0114 (17)	0.0002 (13)	0.0016 (13)	0.0009 (16)
Xh14	0.0088 (15)	0.010 (3)	0.0122 (17)	0.0014 (13)	0.0004 (13)	0.0003 (16)
Xh21	0.0085 (15)	0.012 (3)	0.0105 (17)	0.0016 (13)	0.0009 (12)	−0.0008 (16)
Xh22	0.0098 (15)	0.011 (3)	0.0110 (17)	0.0004 (13)	0.0025 (12)	−0.0013 (16)
Xh23	0.0062 (15)	0.014 (3)	0.0116 (17)	0.0003 (13)	0.0003 (13)	−0.0013 (16)
Xh24	0.0097 (16)	0.013 (3)	0.0136 (18)	−0.0021 (13)	0.0032 (13)	−0.0034 (17)
Xsi1	0.0118 (15)	0.007 (3)	0.0114 (16)	0.0005 (13)	0.0023 (12)	0.0000 (16)
Xsi2	0.0131 (15)	0.008 (3)	0.0119 (16)	0.0011 (13)	0.0021 (13)	−0.0012 (16)
Oh1	0.0056 (14)	0.001 (2)	0.0116 (16)	0.0004 (12)	0.0011 (12)	−0.0014 (15)
Oh2	0.0034 (14)	0.012 (2)	0.0061 (15)	0.0009 (12)	−0.0004 (12)	0.0001 (15)
Xp	0.0102 (12)	0.016 (2)	0.0061 (13)	0.0007 (11)	0.0000 (10)	0.0002 (13)

(II) top

Crystal data top

Ba_0.599Ca_0.406FFe_2.05K_0.401Mn_1.95Na_0.594Nb_0.063O₁₈Si₄Ti_1.937	β = 110.1656 (7)°
M_r = 867.4	γ = 104.4016 (7)°
Triclinic, P1	V = 762.40 (2) Å³
Hall symbol: -P 1	Z = 2
a = 8.7293 (1) Å	F(000) = 824
b = 8.7293 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 11.0306 (2) Å	T = 100 K
α = 81.4635 (8)°	0.14 × 0.04 × 0.04 mm

Data collection top

Bruker CCD diffractometer	R_int = 0.048
Radiation source: X-ray tube	θ_max = 30.5°, θ_min = 2.0°
Graphite monochromator	h = −12→12
13172 measured reflections	k = −12→12
9039 independent reflections	l = −15→15
7733 reflections with I > 3σ(I)

Refinement top

Refinement on F²	96 constraints
R[F² > 2σ(F²)] = 0.040	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
wR(F²) = 0.109	(Δ/σ)_max = 0.013
S = 1.40	Δρ_max = 3.48 e Å⁻³
9039 reflections	Δρ_min = −1.71 e Å⁻³
263 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
A1a	0	0	0	0.00446 (11)	0.967 (2)
A1b	0	0	0	0.00446 (11)	0.033 (2)
A2a	−0.46327 (18)	0.46407 (18)	0.00057 (17)	0.0218 (5)	0.1156 (11)
A2b	−0.46327 (18)	0.46407 (18)	0.00057 (17)	0.0218 (5)	0.3844 (11)
B1a	−1	0.5	1	0.0085 (6)	0.414 (10)
B1b	−1	0.5	1	0.0085 (6)	0.586 (10)
B2a	−0.5	1	1	0.0098 (6)	0.397 (10)
B2b	−0.5	1	1	0.0098 (6)	0.603 (10)
Mo1a	0	0	0.5	0.0042 (3)	0.51 (5)
Mo1b	0	0	0.5	0.0042 (3)	0.49 (5)
Mo2a	0.5	0.5	0.5	0.0087 (3)	0.84 (6)
Mo2b	0.5	0.5	0.5	0.0087 (3)	0.16 (6)
Mo3a	0.12170 (7)	0.37465 (7)	0.48810 (3)	0.0034 (2)	0.49 (3)
Mo3b	0.12170 (7)	0.37465 (7)	0.48810 (3)	0.0034 (2)	0.51 (3)
Mo4a	0.61796 (7)	−0.12445 (7)	0.49049 (3)	0.0034 (2)	0.40 (3)
Mo4b	0.61796 (7)	−0.12445 (7)	0.49049 (3)	0.0034 (2)	0.60 (3)
Mo5a	0.75527 (4)	0.24992 (4)	0.50398 (3)	0.0039 (3)	0.48 (6)
Mo5b	0.75527 (4)	0.24992 (4)	0.50398 (3)	0.0039 (3)	0.5199
Mh1a	−0.14535 (5)	0.21306 (5)	0.20345 (4)	0.00274 (15)	0.966 (3)
Mh1b	−0.14535 (5)	0.21306 (5)	0.20345 (4)	0.00274 (15)	0.034 (3)
Mh2a	0.31442 (5)	−0.24723 (5)	0.20181 (4)	0.00278 (15)	0.971 (3)
Mh2b	0.31442 (5)	−0.24723 (5)	0.20181 (4)	0.00278 (15)	0.029 (3)
Si1	−0.27134 (14)	−0.17172 (14)	0.23943 (12)	0.0036 (3)
Si2	0.25282 (13)	0.35037 (14)	0.23767 (12)	0.0027 (3)
Si3	−0.05404 (13)	−0.39059 (14)	0.23838 (12)	0.0030 (3)
Si4	0.46908 (14)	0.13075 (14)	0.23834 (12)	0.0039 (3)
Xosi1	−0.2168 (3)	−0.1697 (3)	0.3951 (3)	0.0053 (5)*
Xosi2	0.3008 (3)	0.3423 (3)	0.3941 (3)	0.0059 (6)*
Xosi3	0.0292 (3)	−0.4086 (3)	0.3955 (3)	0.0026 (5)*
Xosi4	0.5390 (3)	0.0992 (3)	0.3953 (3)	0.0022 (5)*
Xom1	−0.0796 (2)	0.2104 (2)	0.37726 (16)	0.0067 (4)*
Xom2	0.3969 (2)	−0.2692 (2)	0.37536 (16)	0.0063 (4)*
Xh11	−0.1768 (2)	−0.0153 (2)	0.17634 (18)	0.0082 (6)
Xh12	0.0741 (2)	0.2371 (2)	0.17429 (18)	0.0087 (6)
Xh13	−0.1151 (2)	0.4420 (2)	0.17252 (18)	0.0071 (6)
Xh14	−0.3829 (2)	0.1714 (2)	0.17378 (18)	0.0070 (6)
Xh21	0.5279 (2)	−0.2008 (2)	0.17105 (18)	0.0065 (6)
Xh22	0.2593 (2)	−0.4713 (2)	0.17164 (18)	0.0068 (6)
Xh23	0.0707 (2)	−0.2663 (2)	0.17352 (18)	0.0077 (6)
Xh24	0.3237 (2)	−0.0142 (2)	0.17246 (18)	0.0078 (6)
Xsi1	−0.2266 (2)	−0.3269 (2)	0.20059 (15)	0.0068 (6)
Xsi2	0.3932 (2)	0.2919 (2)	0.19810 (15)	0.0067 (6)
Xa1	0.1665 (4)	−0.0363 (4)	0.41083 (15)	0.0043 (3)*
Xa2	0.3307 (4)	0.5394 (4)	0.58516 (16)	0.0072 (3)*
Xp	−0.22528 (17)	0.22661 (17)	0.00093 (13)	0.0074 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
A1a	0.00504 (17)	0.00397 (17)	0.00403 (10)	0.00023 (8)	0.00152 (11)	−0.00040 (11)
A1b	0.00504 (17)	0.00397 (17)	0.00403 (10)	0.00023 (8)	0.00152 (11)	−0.00040 (11)
A2a	0.0202 (7)	0.0255 (8)	0.0068 (3)	−0.0152 (3)	0.0026 (5)	−0.0005 (5)
A2b	0.0202 (7)	0.0255 (8)	0.0068 (3)	−0.0152 (3)	0.0026 (5)	−0.0005 (5)
B1a	0.0077 (10)	0.0143 (11)	0.0031 (5)	0.0031 (4)	0.0011 (6)	0.0006 (7)
B1b	0.0077 (10)	0.0143 (11)	0.0031 (5)	0.0031 (4)	0.0011 (6)	0.0006 (7)
B2a	0.0199 (12)	0.0047 (10)	0.0035 (5)	0.0037 (4)	0.0015 (7)	0.0003 (6)
B2b	0.0199 (12)	0.0047 (10)	0.0035 (5)	0.0037 (4)	0.0015 (7)	0.0003 (6)
Mo1a	0.0035 (4)	0.0040 (5)	0.0048 (4)	−0.0001 (3)	0.0016 (3)	−0.0003 (3)
Mo1b	0.0035 (4)	0.0040 (5)	0.0048 (4)	−0.0001 (3)	0.0016 (3)	−0.0003 (3)
Mo2a	0.0044 (5)	0.0112 (5)	0.0112 (5)	−0.0035 (3)	0.0042 (4)	−0.0083 (4)
Mo2b	0.0044 (5)	0.0112 (5)	0.0112 (5)	−0.0035 (3)	0.0042 (4)	−0.0083 (4)
Mo3a	0.0035 (3)	0.0026 (4)	0.00434 (17)	−0.00005 (15)	0.0019 (2)	−0.0007 (2)
Mo3b	0.0035 (3)	0.0026 (4)	0.00434 (17)	−0.00005 (15)	0.0019 (2)	−0.0007 (2)
Mo4a	0.0033 (3)	0.0032 (4)	0.00428 (17)	0.00008 (15)	0.0019 (2)	−0.0008 (2)
Mo4b	0.0033 (3)	0.0032 (4)	0.00428 (17)	0.00008 (15)	0.0019 (2)	−0.0008 (2)
Mo5a	0.0029 (4)	0.0022 (5)	0.0058 (4)	0.0001 (3)	0.0006 (3)	−0.0007 (3)
Mo5b	0.0029 (4)	0.0022 (5)	0.0058 (4)	0.0001 (3)	0.0006 (3)	−0.0007 (3)
Mh1a	0.0024 (2)	0.0027 (2)	0.0025 (2)	−0.00085 (15)	0.00106 (14)	−0.00022 (15)
Mh1b	0.0024 (2)	0.0027 (2)	0.0025 (2)	−0.00085 (15)	0.00106 (14)	−0.00022 (15)
Mh2a	0.0027 (2)	0.0025 (2)	0.0026 (2)	−0.00068 (15)	0.00089 (15)	−0.00019 (15)
Mh2b	0.0027 (2)	0.0025 (2)	0.0026 (2)	−0.00068 (15)	0.00089 (15)	−0.00019 (15)
Si1	0.0041 (4)	0.0045 (4)	0.0025 (4)	0.0019 (3)	0.0010 (3)	−0.0001 (3)
Si2	0.0024 (4)	0.0026 (4)	0.0026 (4)	−0.0001 (3)	0.0007 (3)	−0.0001 (3)
Si3	0.0033 (4)	0.0032 (4)	0.0026 (4)	0.0009 (3)	0.0010 (3)	0.0000 (3)
Si4	0.0047 (4)	0.0048 (4)	0.0028 (4)	0.0024 (3)	0.0012 (3)	−0.0001 (3)
Xh11	0.0102 (9)	0.0065 (9)	0.0087 (9)	−0.0005 (7)	0.0051 (7)	−0.0017 (7)
Xh12	0.0077 (9)	0.0083 (9)	0.0098 (9)	−0.0011 (7)	0.0031 (7)	−0.0037 (8)
Xh13	0.0090 (9)	0.0061 (9)	0.0070 (8)	0.0013 (7)	0.0035 (7)	−0.0006 (7)
Xh14	0.0069 (9)	0.0071 (9)	0.0085 (9)	0.0020 (7)	0.0039 (7)	−0.0007 (7)
Xh21	0.0039 (8)	0.0086 (9)	0.0069 (8)	0.0019 (7)	0.0014 (7)	0.0003 (7)
Xh22	0.0073 (9)	0.0051 (9)	0.0068 (8)	0.0008 (7)	0.0011 (7)	0.0000 (7)
Xh23	0.0060 (8)	0.0086 (9)	0.0087 (9)	0.0013 (7)	0.0031 (7)	0.0004 (7)
Xh24	0.0086 (9)	0.0061 (9)	0.0071 (9)	0.0012 (7)	0.0009 (7)	−0.0003 (7)
Xsi1	0.0058 (8)	0.0072 (9)	0.0084 (7)	0.0026 (6)	0.0022 (6)	−0.0014 (7)
Xsi2	0.0058 (8)	0.0069 (9)	0.0090 (7)	0.0042 (6)	0.0026 (6)	−0.0004 (7)
Xp	0.0091 (7)	0.0094 (7)	0.0020 (6)	0.0002 (5)	0.0011 (5)	0.0002 (5)

(IV) top

Crystal data top

Ba_0.599Ca_0.406FFe_2.05K_0.401Mn_1.95Na_0.594Nb_0.063O₁₈Si₄Ti_1.937	α = 89.9643 (9)°
M_r = 867.4	β = 95.0271 (11)°
Triclinic, X1	γ = 90°
Hall symbol: -X	V = 3049.59 (7) Å³
a = 10.7003 (1) Å	Z = 8
b = 13.7951 (1) Å	T = 100 K
c = 20.7393 (4) Å	0.14 × 0.04 × 0.04 mm

Data collection top

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
A1a	0	0	0	0.00446 (9)	0.967 (2)
A1b	0	0	0	0.00446 (9)	0.033 (2)
A2a	−0.00026 (14)	−0.46381 (14)	0.00028 (9)	0.0218 (4)	0.1156 (11)
A2b	−0.00026 (14)	−0.46381 (14)	0.00028 (9)	0.0218 (4)	0.3844 (11)
B1a	0.5	−1	0.5	0.0085 (5)	0.414 (10)
B1b	0.5	−1	0.5	0.0085 (5)	0.586 (10)
B2a	0	−1	0.5	0.0098 (6)	0.397 (10)
B2b	0	−1	0.5	0.0098 (6)	0.603 (10)
Mo1a	0.125	−0.125	0.25	0.0042 (3)	0.51 (5)
Mo1b	0.125	−0.125	0.25	0.0042 (3)	0.49 (5)
Mo2a	−0.375	−0.125	0.25	0.0086 (3)	0.84 (6)
Mo2b	−0.375	−0.125	0.25	0.0086 (3)	0.16 (6)
Mo3a	−0.12615 (5)	−0.24850 (5)	0.244051 (16)	0.00337 (18)	0.49 (3)
Mo3b	−0.12615 (5)	−0.24850 (5)	0.244051 (16)	0.00337 (18)	0.51 (3)
Mo4a	−0.12413 (5)	0.24858 (5)	0.245247 (15)	0.00343 (18)	0.40 (3)
Mo4b	−0.12413 (5)	0.24858 (5)	0.245247 (15)	0.00343 (18)	0.60 (3)
Mo5a	−0.37660 (3)	0.12668 (3)	0.251990 (16)	0.0039 (3)	0.48 (6)
Mo5b	−0.37660 (3)	0.12668 (3)	0.251990 (16)	0.0039 (3)	0.5176
Mh1a	0.01701 (4)	−0.23007 (4)	0.101727 (19)	0.00274 (14)	0.966 (3)
Mh1b	0.01701 (4)	−0.23007 (4)	0.101727 (19)	0.00274 (14)	0.034 (3)
Mh2a	0.01686 (4)	0.23037 (4)	0.100904 (19)	0.00278 (14)	0.971 (3)
Mh2b	0.01686 (4)	0.23037 (4)	0.100904 (19)	0.00278 (14)	0.029 (3)
Si1	0.28139 (10)	−0.10967 (10)	0.11971 (6)	0.0036 (3)
Si2	−0.24218 (10)	−0.10819 (10)	0.11884 (6)	0.0027 (3)
Si3	0.28191 (10)	0.10868 (10)	0.11919 (6)	0.0030 (3)
Si4	−0.24033 (11)	0.10958 (11)	0.11917 (6)	0.0039 (3)
Xosi1	0.2920 (2)	−0.1223 (2)	0.19755 (13)	0.0053 (5)*
Xosi2	−0.2230 (2)	−0.1193 (2)	0.19703 (13)	0.0059 (6)*
Xosi3	0.2886 (2)	0.1200 (2)	0.19776 (13)	0.0026 (5)*
Xosi4	−0.2203 (2)	0.1211 (2)	0.19763 (13)	0.0022 (5)*
Xom1	0.02894 (17)	−0.23932 (17)	0.18863 (8)	0.0067 (4)*
Xom2	0.03003 (16)	0.23921 (16)	0.18768 (8)	0.0063 (4)*
Xh11	0.14012 (17)	−0.12482 (17)	0.08817 (9)	0.0082 (6)
Xh12	−0.11201 (17)	−0.12505 (17)	0.08715 (9)	0.0087 (7)
Xh13	−0.12035 (17)	−0.32167 (17)	0.08626 (9)	0.0071 (6)
Xh14	0.14917 (16)	−0.32058 (16)	0.08689 (9)	0.0070 (6)
Xh21	−0.12078 (16)	0.32156 (16)	0.08553 (9)	0.0065 (6)
Xh22	0.14892 (16)	0.32235 (16)	0.08582 (9)	0.0068 (6)
Xh23	0.14116 (17)	0.12513 (17)	0.08676 (9)	0.0077 (6)
Xh24	−0.11165 (17)	0.12584 (17)	0.08623 (9)	0.0078 (6)
Xsi1	0.32693 (15)	−0.00001 (15)	0.10029 (7)	0.0068 (6)
Xsi2	−0.29303 (15)	0.00110 (15)	0.09905 (8)	0.0067 (6)
Oh1	0.0376 (3)	−0.0013 (3)	0.20542 (8)	0.0043 (3)*
Oh2	−0.2888 (3)	−0.2506 (3)	0.29258 (8)	0.0072 (3)*
Xp	−0.00043 (13)	−0.22618 (13)	0.00047 (7)	0.0074 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
A1a	0.00389 (13)	0.0054 (2)	0.00403 (10)	−0.00051 (14)	0.00028 (11)	0.00029 (14)
A1b	0.00389 (13)	0.0054 (2)	0.00403 (10)	−0.00051 (14)	0.00028 (11)	0.00029 (14)
A2a	0.0061 (6)	0.0524 (10)	0.0068 (3)	0.0022 (6)	0.0003 (5)	0.0004 (6)
A2b	0.0061 (6)	0.0524 (10)	0.0068 (3)	0.0022 (6)	0.0003 (5)	0.0004 (6)
B1a	0.0113 (8)	0.0109 (13)	0.0031 (5)	0.0032 (8)	−0.0003 (6)	−0.0006 (8)
B1b	0.0113 (8)	0.0109 (13)	0.0031 (5)	0.0032 (8)	−0.0003 (6)	−0.0006 (8)
B2a	0.0134 (8)	0.0124 (14)	0.0035 (5)	−0.0086 (9)	−0.0003 (6)	−0.0001 (8)
B2b	0.0134 (8)	0.0124 (14)	0.0035 (5)	−0.0086 (9)	−0.0003 (6)	−0.0001 (8)
Mo1a	0.0029 (4)	0.0047 (7)	0.0048 (4)	0.0004 (4)	0.0003 (3)	0.0001 (4)
Mo1b	0.0029 (4)	0.0047 (7)	0.0048 (4)	0.0004 (4)	0.0003 (3)	0.0001 (4)
Mo2a	0.0055 (4)	0.0101 (7)	0.0112 (5)	0.0042 (4)	0.0054 (4)	0.0066 (5)
Mo2b	0.0055 (4)	0.0101 (7)	0.0112 (5)	0.0042 (4)	0.0054 (4)	0.0066 (5)
Mo3a	0.0024 (3)	0.0034 (4)	0.00434 (17)	−0.0002 (3)	0.0003 (2)	0.0008 (3)
Mo3b	0.0024 (3)	0.0034 (4)	0.00434 (17)	−0.0002 (3)	0.0003 (2)	0.0008 (3)
Mo4a	0.0027 (3)	0.0033 (4)	0.00428 (17)	0.0003 (3)	0.0003 (2)	0.0009 (3)
Mo4b	0.0027 (3)	0.0033 (4)	0.00428 (17)	0.0003 (3)	0.0003 (2)	0.0009 (3)
Mo5a	0.0027 (4)	0.0034 (6)	0.0058 (4)	−0.0008 (4)	0.0016 (3)	−0.0008 (4)
Mo5b	0.0027 (4)	0.0034 (6)	0.0058 (4)	−0.0008 (4)	0.0016 (3)	−0.0008 (4)
Mh1a	0.00132 (19)	0.0044 (3)	0.0025 (2)	0.00025 (18)	0.00009 (14)	0.00025 (19)
Mh1b	0.00132 (19)	0.0044 (3)	0.0025 (2)	0.00025 (18)	0.00009 (14)	0.00025 (19)
Mh2a	0.00153 (19)	0.0043 (3)	0.0026 (2)	−0.00007 (18)	0.00019 (14)	0.00007 (19)
Mh2b	0.00153 (19)	0.0043 (3)	0.0026 (2)	−0.00007 (18)	0.00019 (14)	0.00007 (19)
Si1	0.0050 (4)	0.0031 (6)	0.0025 (4)	0.0002 (3)	0.0000 (3)	0.0001 (4)
Si2	0.0020 (4)	0.0034 (6)	0.0026 (4)	0.0000 (3)	0.0002 (3)	−0.0002 (4)
Si3	0.0033 (4)	0.0030 (6)	0.0026 (4)	0.0000 (3)	0.0000 (3)	0.0000 (4)
Si4	0.0058 (4)	0.0029 (6)	0.0028 (4)	0.0001 (3)	−0.0001 (3)	0.0002 (4)
Xh11	0.0061 (9)	0.0097 (15)	0.0087 (9)	−0.0010 (8)	−0.0001 (7)	0.0029 (9)
Xh12	0.0066 (9)	0.0100 (15)	0.0098 (9)	0.0004 (8)	0.0028 (7)	0.0024 (9)
Xh13	0.0070 (9)	0.0073 (15)	0.0070 (8)	−0.0010 (8)	−0.0002 (7)	0.0012 (9)
Xh14	0.0070 (9)	0.0054 (14)	0.0085 (9)	0.0007 (7)	0.0001 (7)	0.0011 (9)
Xh21	0.0066 (8)	0.0061 (14)	0.0069 (8)	0.0023 (7)	0.0006 (7)	−0.0013 (9)
Xh22	0.0061 (8)	0.0078 (14)	0.0068 (8)	−0.0017 (7)	0.0011 (7)	−0.0013 (9)
Xh23	0.0066 (9)	0.0078 (15)	0.0087 (9)	0.0017 (8)	0.0000 (7)	−0.0005 (9)
Xh24	0.0076 (9)	0.0088 (15)	0.0071 (9)	−0.0020 (8)	0.0014 (7)	−0.0014 (9)
Xsi1	0.0078 (8)	0.0044 (13)	0.0084 (7)	0.0006 (7)	0.0016 (6)	0.0002 (8)
Xsi2	0.0086 (8)	0.0024 (13)	0.0090 (7)	0.0006 (7)	0.0009 (6)	−0.0005 (8)
Xp	0.0077 (7)	0.0125 (11)	0.0020 (6)	−0.0001 (6)	−0.0003 (5)	0.0001 (7)

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page

Jinshajiangite: structure, twinning and pseudo­symmetry

Supporting information

Jinshajiangite: structure, twinning and pseudosymmetry