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Due to their optical, photo-luminescence (PL), and afterglow properties, barium titanosilicates are compounds of great interest for functional materials and light-emitting devices. Among them, BaTiSi2O7 (BTS2) is certainly one of the most intriguing; it displays peculiar properties (e.g. PL orange emission) whose exhaustive explanation has been hampered to date by the lack of a structure model. In this work, BTS2 and the related compound BaTiSi4O11 (BTS4) were synthesized through conventional solid-state reaction methods. BTS2 invariably shows complex twinning patterns. Thus, its structure solution and Rietveld structure refinement were attempted using synchrotron powder diffraction. BTS2 was found to be an intergrowth of monoclinic and triclinic crystals. The monoclinic phase has the space group P21/n and unit cell a = 7.9836 (3), b = 10.0084 (4), c = 7.4795 (3) Å, and β = 100.321 (3)°, whereas the triclinic phase has the space group P\bar 1 and unit cell a = 7.99385 (4), b = 10.01017 (5), c = 7.47514 (3) Å, α = 90.084 (8), β = 100.368 (8) and γ = 89.937 (9)°. These lattices can be seen as a distortion of that of tetragonal synthetic β-BaVSi2O7 with Ti in place of V. The structure models obtained from this study confirm the presence of fivefold coordinated Ti atoms in a distorted pyramidal configuration. The proposed solution supports existing theories for the explanation of the PL orange colour in BTS2.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615002942/po5015sup1.cif
Contains datablocks BTS2_Monoclinic_publ, BTS2_EL__overall, BTS2_Monoclinic, BTS2_Monoclinic_p_03, BATISI2O7D_publ, BATISI2O7D_overall, BATISI2O7D_Triclinic, BATISI2O7D

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615002942/po5015BTS2dataset1sup2.rtv
Data set 1 from Elettra (monoclinic form)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615002942/po5015BTS2dataset2sup3.rtv
Data set 2 from Elettra (monoclinic form)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615002942/po5015BTS2dataset3sup4.rtv
Data set 3 from Elettra (monoclinic form)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615002942/po5015BTS2dataset4sup5.rtv
Data set 4 from Elettra (monoclinic form)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615002942/po5015BTS2dataset5sup6.rtv
Data set 5 from Elettra (monoclinic form)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615002942/po5015BTS2dataset6sup7.rtv
Data set 6 from Elettra (monoclinic form)

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615002942/po5015BATISI2O7D_Triclinicsup8.rtv
Data set from ESRF (triclinic form)

CCDC references: 1048900; 1048901

Experimental top

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1.

Results and discussion top

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
(BTS2_Monoclinic) top
Crystal data top
BaO6.84Si2Tiβ = 100.321 (3)°
Mr = 350.88V = 587.97 (5) Å3
Monoclinic, P21/nZ = 4
Hall symbol: -P 2ynDx = 4 Mg m3
a = 7.9836 (3) ÅSynchrotron radiation, λ = 0.70448 Å
b = 10.0084 (4) ÅT = 295 K
c = 7.4795 (3) Å?, ? × ? × ? mm
Data collection top
Radiation source: synchrotron2θmin = 0.011°, 2θmax = 65.412°, 2θstep = 0.044°
Refinement top
Least-squares matrix: full1474 data points
Rp = 0.042Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Peak tails are ignored where the intensity is below 0.0050 times the peak
Rwp = 0.054179 parameters
Rexp = 0.0068 restraints
R(F2) = 0.09784(Δ/σ)max = 0.04
χ2 = 130.188Background function: GSAS Background function number 1 with 24 terms. Shifted Chebyshev function of 1st kind
Crystal data top
BaO6.84Si2Tiβ = 100.321 (3)°
Mr = 350.88V = 587.97 (5) Å3
Monoclinic, P21/nZ = 4
a = 7.9836 (3) ÅSynchrotron radiation, λ = 0.70448 Å
b = 10.0084 (4) ÅT = 295 K
c = 7.4795 (3) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.011°, 2θmax = 65.412°, 2θstep = 0.044°
Refinement top
Rp = 0.042χ2 = 130.188
Rwp = 0.0541474 data points
Rexp = 0.006179 parameters
R(F2) = 0.097848 restraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba0.0043 (4)0.26379 (14)0.4945 (5)0.015 (5)*
Ti0.6409 (4)0.0039 (10)0.3516 (4)0.004 (5)*
Si10.2972 (7)0.5189 (8)0.2522 (9)0.012 (1)*
Si20.4759 (8)0.2726 (6)0.4813 (11)0.004 (1)*
O10.627 (2)0.214 (3)0.392 (3)0.031 (5)*0.843 (16)
O20.6027 (18)0.1927 (16)0.374 (2)0.005 (1)*
O30.390 (2)0.3781 (14)0.335 (2)0.004 (1)*
O40.7128 (13)0.002 (3)0.1594 (13)0.004 (2)*
O50.371 (2)0.6453 (15)0.375 (2)0.013 (2)*
O60.3325 (12)0.4778 (17)0.0482 (14)0.018 (1)*
O70.1007 (13)0.4691 (14)0.2287 (17)0.024 (2)*
Geometric parameters (Å, º) top
Ba—Bai5.282 (3)O1—Si21.591 (15)
Ba—Baii4.730 (3)O1—O2xvii3.324 (12)
Ba—Baiii4.965 (3)O1—O2ix2.757 (12)
Ba—Baiv5.945 (5)O1—O32.49 (2)
Ba—Bav5.945 (5)O1—O3vi3.70 (3)
Ba—Bavi4.965 (3)O1—O42.91 (3)
Ba—Tivii3.901 (8)O1—O4xvii3.20 (4)
Ba—Tiviii3.570 (8)O1—O5xiii2.239 (19)
Ba—Tiix3.919 (8)O1—O6vi2.66 (3)
Ba—Tiiii5.621 (6)O1—O7x3.09 (2)
Ba—Tiiv3.562 (8)O1—O7vi3.15 (3)
Ba—Si14.098 (7)O2—Bax2.773 (18)
Ba—Si1x3.602 (7)O2—Baxii4.964 (16)
Ba—Si1ii3.968 (8)O2—Baix3.195 (15)
Ba—Si1iv3.949 (8)O2—Ti2.002 (19)
Ba—Si2vii4.203 (7)O2—Tixvi4.185 (19)
Ba—Si23.785 (7)O2—Tiix3.603 (17)
Ba—Si2iii3.822 (9)O2—Si1xix3.784 (17)
Ba—Si2iv3.706 (9)O2—Si1x3.807 (17)
Ba—O1vii3.014 (18)O2—Si1vi3.442 (19)
Ba—O1iii4.784 (19)O2—Si2ix1.563 (14)
Ba—O1iv2.97 (2)O2—O1xvi3.324 (12)
Ba—O2viii2.773 (18)O2—O1ix2.757 (12)
Ba—O2xi4.964 (16)O2—O3ix2.852 (18)
Ba—O2ix3.195 (15)O2—O42.77 (3)
Ba—O3vii4.972 (16)O2—O4xvi3.42 (3)
Ba—O33.677 (17)O2—O5xix2.463 (19)
Ba—O3x4.736 (12)O2—O6vi2.97 (2)
Ba—O3ii5.080 (16)O2—O7x2.33 (2)
Ba—O3iii5.059 (14)O2—O7vi3.47 (2)
Ba—O3iv3.188 (17)O3—Ba3.677 (17)
Ba—O4vii4.06 (2)O3—Baxv4.972 (16)
Ba—O4viii3.05 (3)O3—Baviii4.736 (12)
Ba—O4ix4.10 (2)O3—Baii5.080 (16)
Ba—O4iv3.01 (3)O3—Bav3.188 (17)
Ba—O54.988 (15)O3—Bavi5.059 (14)
Ba—O5x3.319 (17)O3—Ti4.240 (17)
Ba—O5xii4.793 (14)O3—Tiviii4.399 (16)
Ba—O5ii3.434 (17)O3—Tiiii3.977 (14)
Ba—O5xiii4.994 (16)O3—Si11.658 (13)
Ba—O65.073 (10)O3—Si1x3.901 (16)
Ba—O6xiv4.971 (14)O3—Si1xiii3.754 (17)
Ba—O6x3.185 (16)O3—Si21.588 (12)
Ba—O6iv2.844 (15)O3—Si2xiii3.839 (18)
Ba—O73.052 (13)O3—Si2iii4.128 (17)
Ba—O7x4.829 (12)O3—O12.49 (2)
Ba—O7ii3.571 (13)O3—O1iii3.70 (3)
Ba—O7iv4.572 (11)O3—O2ix2.852 (18)
Ti—Baxv3.901 (8)O3—O3xiii3.69 (3)
Ti—Bax3.570 (8)O3—O4xvii3.40 (2)
Ti—Baix3.919 (8)O3—O4iv3.25 (2)
Ti—Bav3.562 (8)O3—O52.699 (12)
Ti—Bavi5.621 (6)O3—O5x3.320 (11)
Ti—Tiix3.433 (6)O3—O5xiii2.638 (13)
Ti—Si1x3.448 (6)O3—O62.333 (16)
Ti—Si1xvi4.690 (6)O3—O72.474 (17)
Ti—Si1vi3.041 (7)O4—Baxv4.06 (2)
Ti—Si23.220 (11)O4—Bax3.05 (3)
Ti—Si2ix3.241 (11)O4—Baix4.10 (2)
Ti—Si2v4.742 (9)O4—Bav3.01 (3)
Ti—O12.13 (3)O4—Ti1.641 (8)
Ti—O1xvi4.05 (3)O4—Tixviii4.327 (10)
Ti—O1ix3.80 (2)O4—Si1xvi3.852 (12)
Ti—O22.002 (19)O4—Si1v3.241 (12)
Ti—O2xvii4.185 (19)O4—Si2xvi3.67 (2)
Ti—O2ix3.603 (17)O4—Si2v3.51 (2)
Ti—O34.240 (17)O4—O12.91 (3)
Ti—O3x4.399 (16)O4—O1xvi3.20 (4)
Ti—O3vi3.977 (14)O4—O22.77 (3)
Ti—O41.641 (8)O4—O2xvii3.42 (3)
Ti—O4xviii4.327 (10)O4—O3xvi3.40 (2)
Ti—O5xix4.207 (17)O4—O3v3.25 (2)
Ti—O5x4.366 (15)O4—O4xviii3.79 (2)
Ti—O5xiii4.074 (15)O4—O5xvi3.67 (2)
Ti—O5vi4.281 (14)O4—O5v3.04 (2)
Ti—O6x3.991 (9)O4—O6vi2.901 (14)
Ti—O6xvi4.145 (10)O4—O7x2.797 (13)
Ti—O6vi1.931 (11)O4—O7v3.198 (15)
Ti—O7x1.946 (11)O5—Ba4.988 (15)
Ti—O7vi2.908 (12)O5—Baviii3.319 (17)
Si1—Ba4.098 (7)O5—Baxi4.793 (14)
Si1—Baviii3.602 (7)O5—Baii3.434 (17)
Si1—Baii3.968 (8)O5—Baxiii4.994 (16)
Si1—Bav3.949 (8)O5—Tixx4.207 (17)
Si1—Tiviii3.448 (6)O5—Tiviii4.366 (15)
Si1—Tixvii4.690 (6)O5—Tixiii4.074 (15)
Si1—Tiiii3.041 (7)O5—Tiiii4.281 (14)
Si1—Si1xiii4.479 (12)O5—Si11.609 (11)
Si1—Si23.189 (9)O5—Si1viii4.027 (17)
Si1—Si2viii3.590 (9)O5—Si1xiii3.857 (19)
Si1—Si2xiii3.211 (8)O5—Si23.875 (17)
Si1—Si2iii4.164 (8)O5—Si2viii3.705 (17)
Si1—O14.04 (2)O5—Si2xiii1.692 (13)
Si1—O1viii3.89 (2)O5—O1xiii2.239 (19)
Si1—O1xiii3.74 (2)O5—O2xx2.463 (19)
Si1—O1iii3.64 (3)O5—O32.699 (12)
Si1—O2xx3.784 (17)O5—O3viii3.320 (11)
Si1—O2viii3.807 (17)O5—O3xiii2.638 (13)
Si1—O2iii3.442 (19)O5—O4xvii3.67 (2)
Si1—O31.658 (13)O5—O4iv3.04 (2)
Si1—O3viii3.901 (16)O5—O62.932 (18)
Si1—O3xiii3.754 (17)O5—O6viii3.79 (2)
Si1—O4xvii3.852 (12)O5—O72.846 (17)
Si1—O4iv3.241 (12)O5—O7viii3.35 (2)
Si1—O51.609 (11)O6—Baxxii4.971 (14)
Si1—O5x4.027 (17)O6—Ba5.073 (10)
Si1—O5xiii3.857 (19)O6—Baviii3.185 (16)
Si1—O61.652 (11)O6—Bav2.844 (15)
Si1—O6xxi4.022 (11)O6—Tiviii3.991 (9)
Si1—O71.626 (10)O6—Tixvii4.145 (10)
Si2—Ba3.785 (7)O6—Tiiii1.931 (11)
Si2—Baxv4.203 (7)O6—Si11.652 (11)
Si2—Bav3.706 (9)O6—Si1xxi4.022 (11)
Si2—Bavi3.822 (9)O6—Si23.833 (13)
Si2—Ti3.220 (11)O6—Si2viii3.824 (15)
Si2—Tiix3.241 (11)O6—Si2iii3.758 (16)
Si2—Tiiv4.742 (9)O6—O1iii2.66 (3)
Si2—Si13.189 (9)O6—O2iii2.97 (2)
Si2—Si1x3.590 (9)O6—O32.333 (16)
Si2—Si1xiii3.211 (8)O6—O4iii2.901 (14)
Si2—Si1vi4.164 (8)O6—O52.932 (18)
Si2—Si2xiii4.572 (12)O6—O5x3.79 (2)
Si2—O11.591 (15)O6—O6xxi2.927 (18)
Si2—O2ix1.563 (14)O6—O72.480 (11)
Si2—O31.588 (12)O6—O7xxiii3.737 (16)
Si2—O3xiii3.839 (18)O7—Ba3.052 (13)
Si2—O3vi4.128 (17)O7—Baviii4.829 (12)
Si2—O4xvii3.67 (2)O7—Baii3.571 (13)
Si2—O4iv3.51 (2)O7—Bav4.572 (11)
Si2—O53.875 (17)O7—Tiviii1.946 (11)
Si2—O5x3.705 (17)O7—Tiiii2.908 (12)
Si2—O5xiii1.692 (13)O7—Si11.626 (10)
Si2—O63.833 (13)O7—Si23.792 (13)
Si2—O6x3.824 (15)O7—Si2viii3.424 (15)
Si2—O6vi3.758 (16)O7—Si2iii3.100 (14)
Si2—O73.792 (13)O7—O1viii3.09 (2)
Si2—O7x3.424 (15)O7—O1iii3.15 (3)
Si2—O7vi3.100 (14)O7—O2viii2.33 (2)
O1—Baxv3.014 (18)O7—O2iii3.47 (2)
O1—Bav2.97 (2)O7—O32.474 (17)
O1—Bavi4.784 (19)O7—O4viii2.797 (13)
O1—Ti2.13 (3)O7—O4iv3.198 (15)
O1—Tixvii4.05 (3)O7—O52.846 (17)
O1—Tiix3.80 (2)O7—O5x3.35 (2)
O1—Si14.04 (2)O7—O62.480 (11)
O1—Si1x3.89 (2)O7—O6xxiii3.737 (16)
O1—Si1xiii3.74 (2)O7—O7xxiii3.56 (3)
O1—Si1vi3.64 (3)
Tiviii—Ba—Tixxiv90.82 (7)Baxxvi—Ti—O6xxv18.5 (5)
Tiviii—Ba—O1vii75.4 (5)Baxxvi—Ti—O7x129.6 (4)
Tiviii—Ba—O1xxiv96.4 (5)O1—Ti—O2161.1 (3)
Tiviii—Ba—O2viii33.9 (3)O1—Ti—O4100.0 (13)
Tiviii—Ba—O4viii27.28 (18)O1—Ti—O6xxv47.1 (7)
Tiviii—Ba—O4xxiv87.8 (4)O1—Ti—O7x98.7 (6)
Tiviii—Ba—O6xxiv97 (3)O2—Ti—O498.3 (13)
Tiviii—Ba—O733.0 (2)O2—Ti—O6xxv132.9 (7)
Tixxiv—Ba—O1vii131.2 (4)O2—Ti—O7x72.1 (7)
Tixxiv—Ba—O1xxiv5.7 (5)O4—Ti—O6xxv103.3 (6)
Tixxiv—Ba—O2viii120.3 (4)O4—Ti—O7x102.1 (6)
Tixxiv—Ba—O4viii82.1 (4)O6xxv—Ti—O7x139.2 (5)
Tixxiv—Ba—O4xxiv5.3 (4)O3—Si1—O5111.4 (5)
Tixxiv—Ba—O6xxiv6.1 (2)O3—Si1—O689.6 (8)
Tixxiv—Ba—O774.7 (3)O3—Si1—O797.8 (7)
O1vii—Ba—O1xxiv133.3 (5)O5—Si1—O6128.0 (10)
O1vii—Ba—O2viii70.0 (4)O5—Si1—O7123.3 (9)
O1vii—Ba—O4viii63.8 (6)O6—Si1—O798.3 (6)
O1vii—Ba—O4xxiv134.4 (5)O1—Si2—O2ix121.9 (9)
O1vii—Ba—O6xxiv132.8 (4)O1—Si2—O3102.9 (11)
O1vii—Ba—O7107.6 (6)O1—Si2—O5xiii85.9 (8)
O1xxiv—Ba—O2viii125.6 (3)O2ix—Si2—O3129.7 (9)
O1xxiv—Ba—O4viii87.6 (5)O2ix—Si2—O5xiii98.3 (9)
O1xxiv—Ba—O4xxiv9.4 (5)O3—Si2—O5xiii107.0 (6)
O1xxiv—Ba—O6xxiv90.2 (4)Baxv—O1—Bav112.2 (6)
O1xxiv—Ba—O779.7 (5)Baxv—O1—Ti97.1 (6)
O2viii—Ba—O4viii56.5 (4)Baxv—O1—Si2129.1 (10)
O2viii—Ba—O4xxiv116.3 (4)Baxxvi—O1—Ti143.1 (6)
O2viii—Ba—O6xxiv125.9 (4)Baxxvi—O1—Si288.5 (10)
O2viii—Ba—O746.7 (4)Ti—O1—Si2119.1 (13)
O4viii—Ba—O4xxiv81.7 (8)Bax—O2—Ti95.4 (6)
O4viii—Ba—O6xxiv87.5 (5)Bax—O2—Si2ix121.1 (8)
O4viii—Ba—O754.6 (3)Ti—O2—Si2ix130.4 (11)
O4xxiv—Ba—O6xxiv10.1 (4)Si1—O3—Si2158.6 (12)
O4xxiv—Ba—O770.3 (3)Bax—O4—Bav102.7 (3)
O6xxiv—Ba—O780.1 (4)Bax—O4—Ti94.4 (10)
Bax—Ti—Bav83.08 (7)Baxxvi—O4—Ti79.3 (10)
Bax—Ti—O1138.5 (6)Si1—O5—Si2xiii153.1 (12)
Bax—Ti—O250.6 (5)Baxxvi—O6—Tixxvii17.2 (8)
Bax—Ti—O458.3 (9)Baxxvi—O6—Si165.7 (7)
Bax—Ti—O6xxv160.1 (6)Tixxvii—O6—Si162.2 (5)
Bax—Ti—O7x58.7 (4)Ba—O7—Tiviii88.3 (4)
Baxxvi—Ti—O131.3 (6)Ba—O7—Si1119.2 (6)
Baxxvi—Ti—O2151.6 (5)Tiviii—O7—Si1149.6 (9)
Baxxvi—Ti—O494.7 (9)
Symmetry codes: (i) x, y, z+1; (ii) x, y+1, z+1; (iii) x1/2, y+1/2, z1/2; (iv) x1/2, y+1/2, z+1/2; (v) x+1/2, y+1/2, z1/2; (vi) x+1/2, y+1/2, z+1/2; (vii) x1, y, z; (viii) x+1/2, y+1/2, z+1/2; (ix) x+1, y, z+1; (x) x+1/2, y1/2, z+1/2; (xi) x+1/2, y+1/2, z+3/2; (xii) x+1/2, y1/2, z+3/2; (xiii) x+1, y+1, z+1; (xiv) x, y, z+1; (xv) x+1, y, z; (xvi) x+3/2, y1/2, z+1/2; (xvii) x+3/2, y+1/2, z+1/2; (xviii) x+1, y, z; (xix) x, y1, z; (xx) x, y+1, z; (xxi) x+1, y+1, z; (xxii) x, y, z1; (xxiii) x, y+1, z; (xxiv) x+1/2, y+3/2, z+3/2; (xxv) x+3/2, y+3/2, z+3/2; (xxvi) x+3/2, y+3/2, z+1/2; (xxvii) x+1/2, y+3/2, z+1/2.
(BATISI2O7D_Triclinic) top
Crystal data top
BaO7Si2Tiβ = 100.3679 (3)°
Mr = 353.39γ = 89.9368 (3)°
Triclinic, P1V = 588.39 (1) Å3
Hall symbol: -P 1Z = 4
a = 7.99385 (4) ÅDx = 4 Mg m3
b = 10.01017 (5) ÅSynchrotron radiation, λ = 0.70448 Å
c = 7.47514 (4) ÅT = 295 K
α = 90.0836 (3)°?, ? × ? × ? mm
Data collection top
Radiation source: synchrotron2θmin = 0.505°, 2θmax = 38.001°, 2θstep = 0.002°
Refinement top
Least-squares matrix: full18749 data points
Rp = 0.082Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Peak tails are ignored where the intensity is below 0.0001 times the peak
Rwp = 0.107109 parameters
Rexp = 0.02816 restraints
R(F2) = 0.08716(Δ/σ)max = 0.17
χ2 = 14.900Background function: GSAS Background function number 1 with 18 terms. Shifted Chebyshev function of 1st kind
Crystal data top
BaO7Si2Tiβ = 100.3679 (3)°
Mr = 353.39γ = 89.9368 (3)°
Triclinic, P1V = 588.39 (1) Å3
a = 7.99385 (4) ÅZ = 4
b = 10.01017 (5) ÅSynchrotron radiation, λ = 0.70448 Å
c = 7.47514 (4) ÅT = 295 K
α = 90.0836 (3)°?, ? × ? × ? mm
Data collection top
2θmin = 0.505°, 2θmax = 38.001°, 2θstep = 0.002°
Refinement top
Rp = 0.08218749 data points
Rwp = 0.107109 parameters
Rexp = 0.02816 restraints
R(F2) = 0.08716(Δ/σ)max = 0.17
χ2 = 14.900
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba1t0.0064 (7)0.2643 (7)0.5059 (8)0.032 (2)*
Ba2t0.5018 (7)0.7632 (6)0.0080 (8)0.027 (2)*
Ti1t0.6503 (11)0.0007 (13)0.3457 (13)0.004 (1)*
Ti2t0.1343 (12)0.4990 (14)0.1462 (15)0.014 (1)*
Si1t0.3021 (15)0.5210 (14)0.2355 (13)0.004 (2)*
Si2t0.4819 (18)0.2800 (16)0.4752 (19)0.011 (2)*
Si3t0.2103 (14)0.0218 (14)0.2356 (14)0.004 (3)*
Si4t0.0300 (16)0.7777 (15)0.0125 (19)0.004 (2)*
O1t0.606 (3)0.197 (2)0.359 (3)0.004 (2)*
O2t0.641 (3)0.188 (2)0.438 (4)0.004 (2)*
O3t0.363 (4)0.382 (3)0.340 (4)0.013 (3)*
O4t0.714 (5)0.004 (4)0.156 (5)0.004 (3)*
O5t0.392 (4)0.640 (3)0.361 (4)0.008 (3)*
O6t0.342 (3)0.527 (3)0.028 (2)0.011 (1)*
O7t0.1103 (19)0.536 (4)0.258 (4)0.013 (4)*
O8t0.168 (3)0.700 (2)0.076 (4)0.007 (2)*
O9t0.064 (3)0.315 (3)0.137 (4)0.032 (3)*
O10t0.102 (4)0.854 (3)0.147 (4)0.010 (5)*
O11t0.213 (5)0.503 (5)0.333 (5)0.004 (3)*
O12t0.139 (5)0.124 (3)0.162 (5)0.038 (3)*
O13t0.153 (4)0.970 (3)0.431 (2)0.018 (1)*
O14t0.415 (2)0.972 (4)0.266 (4)0.037 (1)*
Geometric parameters (Å, º) top
Ba1t—Ba1ti5.294 (13)O1t—Ba2tviii2.75 (3)
Ba1t—Ba1tii4.720 (13)O1t—Ti1t2.01 (3)
Ba1t—Ba2tiii5.071 (8)O1t—Si2t1.66 (3)
Ba1t—Ba2tiv4.857 (8)O1t—Si3tvi3.58 (3)
Ba1t—Ti1tv3.919 (13)O1t—O2tvi2.70 (2)
Ba1t—Ti1tvi3.824 (12)O1t—O3t2.67 (3)
Ba1t—Ti2t3.596 (15)O1t—O4t2.75 (4)
Ba1t—Ti2tii3.529 (14)O1t—O5tiv2.65 (3)
Ba1t—Si1t4.245 (13)O1t—O13tiv2.80 (4)
Ba1t—Si1tii4.016 (12)O1t—O14tvii2.73 (4)
Ba1t—Si2tv4.160 (15)O2t—Ba1tvi2.88 (2)
Ba1t—Si2t3.852 (15)O2t—Ba2tvii3.24 (3)
Ba1t—Si3t4.013 (13)O2t—Ti1t2.01 (2)
Ba1t—Si3ti3.723 (13)O2t—Ti1tvi3.60 (2)
Ba1t—Si4tiii3.750 (15)O2t—Si2tvi1.57 (3)
Ba1t—Si4tii3.782 (15)O2t—Si3tvi3.28 (3)
Ba1t—O1tv3.27 (2)O2t—O1tvi2.70 (2)
Ba1t—O2tvi2.88 (2)O2t—O3tvi2.56 (3)
Ba1t—O3t3.51 (4)O2t—O4t2.95 (4)
Ba1t—O4tv4.16 (4)O2t—O5tvii2.61 (3)
Ba1t—O4tvi4.02 (4)O2t—O13tiv2.81 (4)
Ba1t—O5tii3.63 (4)O2t—O14tvii2.58 (4)
Ba1t—O7t3.47 (3)O2t—O14tiv3.18 (4)
Ba1t—O7tii2.93 (3)O3t—Ba1t3.51 (4)
Ba1t—O8tii3.18 (3)O3t—Ba2tviii3.32 (4)
Ba1t—O9t2.76 (3)O3t—Si1t1.63 (3)
Ba1t—O10tii3.12 (3)O3t—Si2t1.62 (3)
Ba1t—O11t3.10 (5)O3t—O1t2.67 (3)
Ba1t—O11tii2.98 (4)O3t—O2tvi2.56 (3)
Ba1t—O12t3.27 (4)O3t—O5t2.59 (4)
Ba1t—O13tvii3.26 (3)O3t—O5tiv2.70 (4)
Ba1t—O13tii2.75 (3)O3t—O6t2.73 (3)
Ba2t—Ba1tiii5.071 (8)O3t—O7t2.53 (3)
Ba2t—Ba1tiv4.857 (8)O3t—O11tii3.13 (5)
Ba2t—Ba2tviii5.271 (13)O4t—Ba1txi4.16 (4)
Ba2t—Ba2tix4.742 (13)O4t—Ba1tvi4.02 (4)
Ba2t—Ti1tx3.503 (13)O4t—Ba2tvii2.98 (4)
Ba2t—Ti1tviii3.603 (14)O4t—Ba2tviii3.08 (5)
Ba2t—Ti2txi3.928 (13)O4t—Ti1t1.60 (3)
Ba2t—Ti2tiii3.955 (14)O4t—Si3txii3.10 (3)
Ba2t—Si1t3.510 (13)O4t—Si4txiv3.38 (4)
Ba2t—Si1tviii3.856 (13)O4t—O1t2.75 (4)
Ba2t—Si2tviii3.663 (15)O4t—O2t2.95 (4)
Ba2t—Si2tiv3.866 (15)O4t—O12txii3.07 (5)
Ba2t—Si3tx3.790 (12)O4t—O13tiv3.10 (4)
Ba2t—Si3tviii4.104 (13)O4t—O14tvii2.68 (4)
Ba2t—Si4t4.229 (13)O4t—O14tviii3.15 (5)
Ba2t—Si4txi3.776 (13)O5t—Ba1tii3.63 (4)
Ba2t—O1tviii2.75 (3)O5t—Ba2t3.18 (3)
Ba2t—O2tx3.24 (3)O5t—Si1t1.60 (3)
Ba2t—O3tviii3.32 (4)O5t—Si2tiv1.65 (3)
Ba2t—O4tx2.98 (4)O5t—O1tiv2.65 (3)
Ba2t—O4tviii3.08 (5)O5t—O2tx2.61 (3)
Ba2t—O5t3.18 (3)O5t—O3t2.59 (4)
Ba2t—O6t2.71 (3)O5t—O3tiv2.70 (4)
Ba2t—O6tviii3.19 (3)O5t—O6t2.70 (3)
Ba2t—O8txi2.67 (3)O5t—O7t2.47 (3)
Ba2t—O9tiii3.56 (3)O6t—Ba2t2.71 (3)
Ba2t—O10t3.65 (4)O6t—Ba2tviii3.19 (3)
Ba2t—O11txi3.99 (4)O6t—Ti2tiii1.93 (3)
Ba2t—O11tiii4.10 (4)O6t—Si1t1.643 (12)
Ba2t—O12tviii3.53 (4)O6t—O3t2.73 (3)
Ba2t—O14t3.01 (4)O6t—O5t2.70 (3)
Ba2t—O14tix3.49 (4)O6t—O6tviii2.68 (5)
Ti1t—Ba1txi3.919 (13)O6t—O7t2.75 (3)
Ti1t—Ba1tvi3.824 (12)O6t—O8tiii2.70 (4)
Ti1t—Ba2tvii3.503 (13)O6t—O9tiii2.82 (4)
Ti1t—Ba2tviii3.603 (14)O6t—O11tiii2.72 (4)
Ti1t—Ti1tvi3.618 (16)O7t—Ba1t3.47 (3)
Ti1t—Si2t3.33 (2)O7t—Ba1tii2.93 (3)
Ti1t—Si2tvi3.354 (18)O7t—Ti2t2.02 (2)
Ti1t—Si3t3.472 (15)O7t—Ti2tiii3.08 (3)
Ti1t—Si3tvi3.136 (14)O7t—Si1t1.580 (13)
Ti1t—O1t2.01 (3)O7t—Si4t3.23 (4)
Ti1t—O2t2.01 (2)O7t—O3t2.53 (3)
Ti1t—O2tvi3.60 (2)O7t—O5t2.47 (3)
Ti1t—O4t1.60 (3)O7t—O6t2.75 (3)
Ti1t—O13tiv2.10 (3)O7t—O8t2.90 (4)
Ti1t—O14tvii1.89 (2)O7t—O9t2.69 (4)
Ti1t—O14tiv3.05 (3)O7t—O11t2.76 (4)
Ti2t—Ba1t3.596 (15)O7t—O11tii3.04 (5)
Ti2t—Ba1tii3.529 (14)O8t—Ba1tii3.18 (3)
Ti2t—Ba2tv3.928 (13)O8t—Ba2tv2.67 (3)
Ti2t—Ba2tiii3.955 (14)O8t—Ti2t2.08 (3)
Ti2t—Ti2tiii3.329 (17)O8t—Ti2tiii3.74 (3)
Ti2t—Si1t3.439 (16)O8t—Si1tiii3.25 (3)
Ti2t—Si1tiii2.933 (15)O8t—Si4t1.59 (3)
Ti2t—Si4t3.203 (19)O8t—O6tiii2.70 (4)
Ti2t—Si4tiii3.29 (2)O8t—O7t2.90 (4)
Ti2t—O6tiii1.93 (3)O8t—O9tiii2.66 (3)
Ti2t—O7t2.02 (2)O8t—O10t2.64 (3)
Ti2t—O7tiii3.08 (3)O8t—O11t2.82 (5)
Ti2t—O8t2.08 (3)O8t—O12tiii2.55 (4)
Ti2t—O8tiii3.74 (3)O9t—Ba1t2.76 (3)
Ti2t—O9t1.93 (3)O9t—Ba2tiii3.56 (3)
Ti2t—O9tiii3.42 (3)O9t—Ti2t1.93 (3)
Ti2t—O11t1.63 (3)O9t—Ti2tiii3.42 (3)
Si1t—Ba1t4.245 (13)O9t—Si1t3.55 (3)
Si1t—Ba1tii4.016 (12)O9t—Si1tiii3.48 (4)
Si1t—Ba2t3.510 (13)O9t—Si4tiii1.59 (3)
Si1t—Ba2tviii3.856 (13)O9t—O6tiii2.82 (4)
Si1t—Ti2t3.439 (16)O9t—O7t2.69 (4)
Si1t—Ti2tiii2.933 (15)O9t—O8tiii2.66 (3)
Si1t—Si2t3.190 (18)O9t—O10tiii2.69 (3)
Si1t—Si2tiv3.206 (16)O9t—O11t2.77 (4)
Si1t—Si4t3.91 (2)O9t—O12t2.49 (3)
Si1t—Si4tiii3.89 (2)O10t—Ba1tii3.12 (3)
Si1t—O3t1.63 (3)O10t—Ba2t3.65 (4)
Si1t—O5t1.60 (3)O10t—Si3tx1.589 (12)
Si1t—O6t1.643 (12)O10t—Si4t1.63 (3)
Si1t—O7t1.580 (13)O10t—O8t2.64 (3)
Si1t—O8tiii3.25 (3)O10t—O9tiii2.69 (3)
Si1t—O9t3.55 (3)O10t—O12tx2.72 (4)
Si1t—O9tiii3.48 (4)O10t—O12tiii2.74 (4)
Si1t—O11tii3.44 (3)O10t—O13t2.39 (3)
Si2t—Ba1t3.852 (15)O10t—O14t2.77 (3)
Si2t—Ba1txi4.160 (15)O11t—Ba1t3.10 (5)
Si2t—Ba2tviii3.663 (15)O11t—Ba1tii2.98 (4)
Si2t—Ba2tiv3.866 (15)O11t—Ba2tv3.99 (4)
Si2t—Ti1t3.33 (2)O11t—Ba2tiii4.10 (4)
Si2t—Ti1tvi3.354 (18)O11t—Ti2t1.63 (3)
Si2t—Si1t3.190 (18)O11t—Si1tii3.44 (3)
Si2t—Si1tiv3.206 (16)O11t—Si2tii3.54 (4)
Si2t—Si3t3.96 (2)O11t—O3tii3.13 (5)
Si2t—Si3tvi3.94 (2)O11t—O6tiii2.72 (4)
Si2t—O1t1.66 (3)O11t—O7t2.76 (4)
Si2t—O2tvi1.57 (3)O11t—O7tii3.04 (5)
Si2t—O3t1.62 (3)O11t—O8t2.82 (5)
Si2t—O5tiv1.65 (3)O11t—O9t2.77 (4)
Si2t—O11tii3.54 (4)O12t—Ba1t3.27 (4)
Si2t—O14tvii3.45 (4)O12t—Ba2tviii3.53 (4)
Si2t—O14tiv3.20 (4)O12t—Si3t1.63 (3)
Si3t—Ba1t4.013 (13)O12t—Si4tiii1.62 (3)
Si3t—Ba1ti3.723 (13)O12t—O4txii3.07 (5)
Si3t—Ba2tvii3.790 (12)O12t—O8tiii2.55 (4)
Si3t—Ba2tviii4.104 (13)O12t—O9t2.49 (3)
Si3t—Ti1t3.472 (15)O12t—O10tvii2.72 (4)
Si3t—Ti1tvi3.136 (14)O12t—O10tiii2.74 (4)
Si3t—Si2t3.96 (2)O12t—O13tvii2.53 (4)
Si3t—Si2tvi3.94 (2)O12t—O14tvii2.68 (4)
Si3t—Si4tvii3.142 (16)O13t—Ba1tx3.26 (3)
Si3t—Si4tiii3.157 (19)O13t—Ba1tii2.75 (3)
Si3t—O1tvi3.58 (3)O13t—Ti1tiv2.10 (3)
Si3t—O2tvi3.28 (3)O13t—Si3tx1.61 (3)
Si3t—O4txii3.10 (3)O13t—O1tiv2.80 (4)
Si3t—O10tvii1.589 (12)O13t—O2tiv2.81 (4)
Si3t—O12t1.63 (3)O13t—O4tiv3.10 (4)
Si3t—O13tvii1.612 (12)O13t—O10t2.39 (3)
Si3t—O14tvii1.613 (13)O13t—O12tx2.53 (4)
Si4t—Ba1tiii3.750 (15)O13t—O13txv2.88 (5)
Si4t—Ba1tii3.782 (15)O13t—O14t2.62 (3)
Si4t—Ba2tv3.776 (13)O14t—Ba2t3.01 (4)
Si4t—Ba2t4.229 (13)O14t—Ba2tix3.49 (4)
Si4t—Ti2t3.203 (19)O14t—Ti1tx1.89 (2)
Si4t—Ti2tiii3.29 (2)O14t—Ti1tiv3.05 (3)
Si4t—Si1t3.91 (2)O14t—Si2tx3.45 (4)
Si4t—Si1tiii3.89 (2)O14t—Si2tiv3.20 (4)
Si4t—Si3tx3.142 (16)O14t—Si3tx1.613 (13)
Si4t—Si3tiii3.157 (19)O14t—O1tx2.73 (4)
Si4t—O4txiii3.38 (4)O14t—O2tx2.58 (4)
Si4t—O7t3.23 (4)O14t—O2tiv3.18 (4)
Si4t—O8t1.59 (3)O14t—O4tx2.68 (4)
Si4t—O9tiii1.59 (3)O14t—O4tviii3.15 (5)
Si4t—O10t1.63 (3)O14t—O10t2.77 (3)
Si4t—O12tiii1.62 (4)O14t—O12tx2.68 (4)
O1t—Ba1txi3.27 (2)O14t—O13t2.62 (3)
Ti2t—Ba1t—Ti2tii97.0 (3)O2t—Ti1t—O14tvii82.9 (16)
Ti2t—Ba1t—O2tvi116.5 (5)O4t—Ti1t—O13tiv113.3 (16)
Ti2t—Ba1t—O7tii85.0 (7)O4t—Ti1t—O14tvii100.2 (18)
Ti2t—Ba1t—O9t32.0 (5)O13tiv—Ti1t—O14tvii146.4 (11)
Ti2t—Ba1t—O10tii140.9 (7)Ba1t—Ti2t—Ba1tii83.0 (3)
Ti2t—Ba1t—O11t26.9 (6)Ba1t—Ti2t—O6tiii122.1 (10)
Ti2t—Ba1t—O11tii82.4 (8)Ba1t—Ti2t—O7t70.1 (10)
Ti2t—Ba1t—O13tii126.3 (6)Ba1t—Ti2t—O8t146.0 (9)
Ti2tii—Ba1t—O2tvi85.6 (6)Ba1t—Ti2t—O9t49.5 (10)
Ti2tii—Ba1t—O7tii34.9 (4)Ba1t—Ti2t—O11t59.4 (16)
Ti2tii—Ba1t—O9t126.3 (6)Ba1tii—Ti2t—O6tiii133.2 (10)
Ti2tii—Ba1t—O10tii74.3 (4)Ba1tii—Ti2t—O7t56.0 (8)
Ti2tii—Ba1t—O11t81.9 (8)Ba1tii—Ti2t—O8t63.0 (9)
Ti2tii—Ba1t—O11tii27.4 (6)Ba1tii—Ti2t—O9t128.3 (11)
Ti2tii—Ba1t—O13tii121.9 (4)Ba1tii—Ti2t—O11t57.4 (15)
O2tvi—Ba1t—O7tii120.2 (7)O6tiii—Ti2t—O7t162.7 (11)
O2tvi—Ba1t—O9t102.3 (7)O6tiii—Ti2t—O8t84.3 (13)
O2tvi—Ba1t—O10tii101.0 (8)O6tiii—Ti2t—O9t93.8 (15)
O2tvi—Ba1t—O11t136.7 (8)O6tiii—Ti2t—O11t99.2 (15)
O2tvi—Ba1t—O11tii71.9 (9)O7t—Ti2t—O8t90.1 (13)
O2tvi—Ba1t—O13tii102.9 (8)O7t—Ti2t—O9t85.7 (13)
O7tii—Ba1t—O9t116.4 (8)O7t—Ti2t—O11t97.8 (17)
O7tii—Ba1t—O10tii66.0 (9)O8t—Ti2t—O9t159.6 (11)
O7tii—Ba1t—O11t60.6 (9)O8t—Ti2t—O11t98.2 (18)
O7tii—Ba1t—O11tii55.7 (8)O9t—Ti2t—O11t102.2 (19)
O7tii—Ba1t—O13tii105.8 (8)Ba2t—Si1t—O3t134.5 (14)
O9t—Ba1t—O10tii149.8 (7)Ba2t—Si1t—O5t64.9 (11)
O9t—Ba1t—O11t56.1 (8)Ba2t—Si1t—O6t48.2 (11)
O9t—Ba1t—O11tii105.0 (9)Ba2t—Si1t—O7t121.6 (14)
O9t—Ba1t—O13tii108.0 (7)O3t—Si1t—O5t106.7 (19)
O10tii—Ba1t—O11t114.8 (9)O3t—Si1t—O6t113.1 (18)
O10tii—Ba1t—O11tii100.3 (7)O3t—Si1t—O7t103.9 (19)
O10tii—Ba1t—O13tii47.6 (5)O5t—Si1t—O6t112.6 (16)
O11t—Ba1t—O11tii78.3 (12)O5t—Si1t—O7t102.0 (17)
O11t—Ba1t—O13tii118.8 (10)O6t—Si1t—O7t117.2 (15)
O11tii—Ba1t—O13tii146.9 (8)O1t—Si2t—O2tvi113.6 (14)
Ti1tx—Ba2t—Ti1tviii96.3 (3)O1t—Si2t—O3t109.2 (17)
Ti1tx—Ba2t—Si1t104.0 (3)O1t—Si2t—O5tiv106.9 (17)
Ti1tx—Ba2t—O1tviii128.6 (5)O2tvi—Si2t—O3t106.7 (18)
Ti1tx—Ba2t—O4tx27.0 (6)O2tvi—Si2t—O5tiv108.9 (17)
Ti1tx—Ba2t—O4tviii81.5 (8)O3t—Si2t—O5tiv112 (2)
Ti1tx—Ba2t—O6t130.7 (4)O10tvii—Si3t—O12t116 (2)
Ti1tx—Ba2t—O8txi80.1 (6)O10tvii—Si3t—O13tvii96.5 (16)
Ti1tx—Ba2t—O14t32.6 (4)O10tvii—Si3t—O14tvii120 (2)
Ti1tviii—Ba2t—Si1t133.6 (3)O12t—Si3t—O13tvii103 (2)
Ti1tviii—Ba2t—O1tviii33.7 (5)O12t—Si3t—O14tvii112 (2)
Ti1tviii—Ba2t—O4tx81.3 (8)O13tvii—Si3t—O14tvii108.3 (16)
Ti1tviii—Ba2t—O4tviii26.2 (6)O8t—Si4t—O9tiii113.1 (16)
Ti1tviii—Ba2t—O6t121.2 (6)O8t—Si4t—O10t109.4 (17)
Ti1tviii—Ba2t—O8txi119.2 (5)O8t—Si4t—O12tiii105 (2)
Ti1tviii—Ba2t—O14t85.7 (8)O9tiii—Si4t—O10t112.6 (18)
Si1t—Ba2t—O1tviii119.8 (5)O9tiii—Si4t—O12tiii101.8 (19)
Si1t—Ba2t—O4tx129.9 (7)O10t—Si4t—O12tiii115 (2)
Si1t—Ba2t—O4tviii117.4 (6)Ba2tviii—O1t—Ti1t97.0 (9)
Si1t—Ba2t—O6t26.9 (3)Ba2tviii—O1t—Si2t109.9 (13)
Si1t—Ba2t—O8txi105.2 (5)Ti1t—O1t—Si2t130.3 (15)
Si1t—Ba2t—O14t89.6 (7)Ba1tvi—O2t—Ti1t101.5 (7)
O1tviii—Ba2t—O4tx108.0 (9)Ba1tvi—O2t—Si2tvi117.2 (14)
O1tviii—Ba2t—O4tviii55.8 (7)Ti1t—O2t—Si2tvi139.1 (15)
O1tviii—Ba2t—O6t96.7 (6)Si1t—O3t—Si2t159 (3)
O1tviii—Ba2t—O8txi110.2 (7)Ba2tvii—O4t—Ba2tviii102.9 (12)
O1tviii—Ba2t—O14t118.1 (8)Ba2tvii—O4t—Ti1t95.2 (16)
O4tx—Ba2t—O4tviii77.1 (12)Ba2tviii—O4t—Ti1t95.4 (18)
O4tx—Ba2t—O6t155.3 (8)Si1t—O5t—Si2tiv161 (3)
O4tx—Ba2t—O8txi68.8 (10)Ba2t—O6t—Ti2tiii115.9 (13)
O4tx—Ba2t—O14t53.2 (8)Ba2t—O6t—Si1t104.9 (13)
O4tviii—Ba2t—O6t117.9 (10)Ti2tiii—O6t—Si1t109.9 (14)
O4tviii—Ba2t—O8txi136.4 (8)Ba1tii—O7t—Ti2t89.1 (8)
O4tviii—Ba2t—O14t62.3 (9)Ba1tii—O7t—Si1t123.3 (15)
O6t—Ba2t—O8txi103.9 (8)Ti2t—O7t—Si1t145.5 (18)
O6t—Ba2t—O14t114.0 (8)Ba2tv—O8t—Ti2t110.9 (8)
O8txi—Ba2t—O14t112.1 (7)Ba2tv—O8t—Si4t122.6 (15)
Ba2tvii—Ti1t—Ba2tviii83.7 (3)Ti2t—O8t—Si4t120.7 (14)
Ba2tvii—Ti1t—O1t131.0 (9)Ba1t—O9t—Ti2t98.5 (10)
Ba2tvii—Ti1t—O2t65.7 (9)Ba1t—O9t—Si4tiii116.1 (17)
Ba2tvii—Ti1t—O4t57.8 (15)Ti2t—O9t—Si4tiii138 (2)
Ba2tvii—Ti1t—O13tiv141.3 (10)Ba1tii—O10t—Si3tx99.5 (12)
Ba2tvii—Ti1t—O14tvii59.1 (11)Ba1tii—O10t—Si4t100.9 (13)
Ba2tviii—Ti1t—O1t49.3 (8)Si3tx—O10t—Si4t154 (3)
Ba2tviii—Ti1t—O2t147.3 (10)Ba1t—O11t—Ba1tii101.7 (12)
Ba2tviii—Ti1t—O4t58.5 (17)Ba1t—O11t—Ti2t93.7 (18)
Ba2tviii—Ti1t—O13tiv126.2 (10)Ba1tii—O11t—Ti2t95.3 (16)
Ba2tviii—Ti1t—O14tvii71.2 (13)Si3t—O12t—Si4tiii153 (3)
O1t—Ti1t—O2t152.0 (10)Ba1tii—O13t—Ti1tiv107.2 (11)
O1t—Ti1t—O4t98.5 (18)Ba1tii—O13t—Si3tx114.6 (15)
O1t—Ti1t—O13tiv86.0 (13)Ti1tiv—O13t—Si3tx114.8 (15)
O1t—Ti1t—O14tvii88.9 (15)Ba2t—O14t—Ti1tx88.3 (10)
O2t—Ti1t—O4t109.2 (19)Ba2t—O14t—Si3tx106.2 (15)
O2t—Ti1t—O13tiv86.2 (13)Ti1tx—O14t—Si3tx166 (2)
Symmetry codes: (i) x, y, z+1; (ii) x, y+1, z+1; (iii) x, y+1, z; (iv) x+1, y+1, z+1; (v) x1, y, z; (vi) x+1, y, z+1; (vii) x, y1, z; (viii) x+1, y+1, z; (ix) x+1, y+2, z; (x) x, y+1, z; (xi) x+1, y, z; (xii) x+1, y, z; (xiii) x1, y+1, z; (xiv) x+1, y1, z; (xv) x, y+2, z+1.

Experimental details

(BTS2_Monoclinic)(BATISI2O7D_Triclinic)
Crystal data
Chemical formulaBaO6.84Si2TiBaO7Si2Ti
Mr350.88353.39
Crystal system, space groupMonoclinic, P21/nTriclinic, P1
Temperature (K)295295
a, b, c (Å)7.9836 (3), 10.0084 (4), 7.4795 (3)7.99385 (4), 10.01017 (5), 7.47514 (4)
α, β, γ (°)90, 100.321 (3), 9090.0836 (3), 100.3679 (3), 89.9368 (3)
V3)587.97 (5)588.39 (1)
Z44
Radiation typeSynchrotron, λ = 0.70448 ÅSynchrotron, λ = 0.70448 Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer??
Specimen mounting??
Data collection mode??
Scan method??
2θ values (°)2θmin = 0.011 2θmax = 65.412 2θstep = 0.0442θmin = 0.505 2θmax = 38.001 2θstep = 0.002
Refinement
R factors and goodness of fitRp = 0.042, Rwp = 0.054, Rexp = 0.006, R(F2) = 0.09784, χ2 = 130.188Rp = 0.082, Rwp = 0.107, Rexp = 0.028, R(F2) = 0.08716, χ2 = 14.900
No. of data points147418749
No. of parameters179109
No. of restraints816
(Δ/σ)max0.040.17

Computer programs: GSAS.

Selected geometric parameters (Å, º) for (BTS2_Monoclinic) top
Ba—Bai4.730 (3)Si1—O51.609 (11)
Ba—Tiii3.901 (8)Si1—O61.652 (11)
Ba—Tiiii3.570 (8)Si1—O71.626 (10)
Ba—Tiiv3.919 (8)Si2—Ba3.785 (7)
Ba—Tiv3.562 (8)Si2—Baix3.706 (9)
Ba—Si1vi3.602 (7)Si2—Bax3.822 (9)
Ba—Si1v3.949 (8)Si2—O11.591 (15)
Ba—Si23.785 (7)Si2—O2iv1.563 (14)
Ba—Si2vii3.822 (9)Si2—O31.588 (12)
Ba—Si2v3.706 (9)Si2—O5xi1.692 (13)
Ba—O1ii3.014 (18)O1—Baviii3.014 (18)
Ba—O1v2.97 (2)O1—Baix2.97 (2)
Ba—O2iii2.773 (18)O1—Ti2.13 (3)
Ba—O2iv3.195 (15)O1—Si21.591 (15)
Ba—O3v3.188 (17)O2—Bavi2.773 (18)
Ba—O4iii3.05 (3)O2—Baiv3.195 (15)
Ba—O4v3.01 (3)O2—Ti2.002 (19)
Ba—O5vi3.319 (17)O2—Si2iv1.563 (14)
Ba—O5i3.434 (17)O3—Baix3.188 (17)
Ba—O6vi3.185 (16)O3—Si11.658 (13)
Ba—O6v2.844 (15)O3—Si21.588 (12)
Ba—O73.052 (13)O4—Bavi3.05 (3)
Ti—Baviii3.901 (8)O4—Baix3.01 (3)
Ti—Bavi3.570 (8)O4—Ti1.641 (8)
Ti—Baiv3.919 (8)O5—Baiii3.319 (17)
Ti—Baix3.562 (8)O5—Bai3.434 (17)
Ti—Si1x3.041 (7)O5—Si11.609 (11)
Ti—O12.13 (3)O5—Si2xi1.692 (13)
Ti—O22.002 (19)O6—Baiii3.185 (16)
Ti—O41.641 (8)O6—Baix2.844 (15)
Ti—O6x1.931 (11)O6—Tivii1.931 (11)
Ti—O7vi1.946 (11)O6—Si11.652 (11)
Si1—Baiii3.602 (7)O7—Ba3.052 (13)
Si1—Baix3.949 (8)O7—Tiiii1.946 (11)
Si1—Tivii3.041 (7)O7—Si11.626 (10)
Si1—O31.658 (13)
Tiiii—Ba—Tixii90.82 (7)Baxiv—Ti—O6xiii18.5 (5)
Tiiii—Ba—O1ii75.4 (5)Baxiv—Ti—O7vi129.6 (4)
Tiiii—Ba—O1xii96.4 (5)O1—Ti—O2161.1 (3)
Tiiii—Ba—O2iii33.9 (3)O1—Ti—O4100.0 (13)
Tiiii—Ba—O4iii27.28 (18)O1—Ti—O6xiii47.1 (7)
Tiiii—Ba—O4xii87.8 (4)O1—Ti—O7vi98.7 (6)
Tiiii—Ba—O6xii97 (3)O2—Ti—O498.3 (13)
Tiiii—Ba—O733.0 (2)O2—Ti—O6xiii132.9 (7)
Tixii—Ba—O1ii131.2 (4)O2—Ti—O7vi72.1 (7)
Tixii—Ba—O1xii5.7 (5)O4—Ti—O6xiii103.3 (6)
Tixii—Ba—O2iii120.3 (4)O4—Ti—O7vi102.1 (6)
Tixii—Ba—O4iii82.1 (4)O6xiii—Ti—O7vi139.2 (5)
Tixii—Ba—O4xii5.3 (4)O3—Si1—O5111.4 (5)
Tixii—Ba—O6xii6.1 (2)O3—Si1—O689.6 (8)
Tixii—Ba—O774.7 (3)O3—Si1—O797.8 (7)
O1ii—Ba—O1xii133.3 (5)O5—Si1—O6128.0 (10)
O1ii—Ba—O2iii70.0 (4)O5—Si1—O7123.3 (9)
O1ii—Ba—O4iii63.8 (6)O6—Si1—O798.3 (6)
O1ii—Ba—O4xii134.4 (5)O1—Si2—O2iv121.9 (9)
O1ii—Ba—O6xii132.8 (4)O1—Si2—O3102.9 (11)
O1ii—Ba—O7107.6 (6)O1—Si2—O5xi85.9 (8)
O1xii—Ba—O2iii125.6 (3)O2iv—Si2—O3129.7 (9)
O1xii—Ba—O4iii87.6 (5)O2iv—Si2—O5xi98.3 (9)
O1xii—Ba—O4xii9.4 (5)O3—Si2—O5xi107.0 (6)
O1xii—Ba—O6xii90.2 (4)Baviii—O1—Baix112.2 (6)
O1xii—Ba—O779.7 (5)Baviii—O1—Ti97.1 (6)
O2iii—Ba—O4iii56.5 (4)Baviii—O1—Si2129.1 (10)
O2iii—Ba—O4xii116.3 (4)Baxiv—O1—Ti143.1 (6)
O2iii—Ba—O6xii125.9 (4)Baxiv—O1—Si288.5 (10)
O2iii—Ba—O746.7 (4)Ti—O1—Si2119.1 (13)
O4iii—Ba—O4xii81.7 (8)Bavi—O2—Ti95.4 (6)
O4iii—Ba—O6xii87.5 (5)Bavi—O2—Si2iv121.1 (8)
O4iii—Ba—O754.6 (3)Ti—O2—Si2iv130.4 (11)
O4xii—Ba—O6xii10.1 (4)Si1—O3—Si2158.6 (12)
O4xii—Ba—O770.3 (3)Bavi—O4—Baix102.7 (3)
O6xii—Ba—O780.1 (4)Bavi—O4—Ti94.4 (10)
Bavi—Ti—Baix83.08 (7)Baxiv—O4—Ti79.3 (10)
Bavi—Ti—O1138.5 (6)Si1—O5—Si2xi153.1 (12)
Bavi—Ti—O250.6 (5)Baxiv—O6—Tixv17.2 (8)
Bavi—Ti—O458.3 (9)Baxiv—O6—Si165.7 (7)
Bavi—Ti—O6xiii160.1 (6)Tixv—O6—Si162.2 (5)
Bavi—Ti—O7vi58.7 (4)Ba—O7—Tiiii88.3 (4)
Baxiv—Ti—O131.3 (6)Ba—O7—Si1119.2 (6)
Baxiv—Ti—O2151.6 (5)Tiiii—O7—Si1149.6 (9)
Baxiv—Ti—O494.7 (9)
Symmetry codes: (i) x, y+1, z+1; (ii) x1, y, z; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1, y, z+1; (v) x1/2, y+1/2, z+1/2; (vi) x+1/2, y1/2, z+1/2; (vii) x1/2, y+1/2, z1/2; (viii) x+1, y, z; (ix) x+1/2, y+1/2, z1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x+1, y+1, z+1; (xii) x+1/2, y+3/2, z+3/2; (xiii) x+3/2, y+3/2, z+3/2; (xiv) x+3/2, y+3/2, z+1/2; (xv) x+1/2, y+3/2, z+1/2.
 

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