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Although the structures of pure Sc2Si2O7 and β-Y2Si2O7 have been described in the literature using the C2/m space group, 29Si magic angle spinning (MAS) NMR measurements of the intermediate members of the Sc2Si2O7–β-Y2Si2O7 system indicate a lowering of the symmetry to the C2 space group. Indeed, these compositions exhibit a unique Si crystallographic site and an Si—O—Si angle lower than 180°, incompatible with the C2/m space group. C2 is the only possible alternative. Space group Cm can be discarded with regard to its two different Si sites per unit cell. Moreover, 89Y MAS NMR data have revealed the existence of two different Y sites in the structure of the intermediate members of the Sc2Si2O7–β-Y2Si2O7 system, confirming the lowering of the symmetry to the C2 space group. The viability of the C2 model has therefore been tested and confirmed by refinement of synchrotron and neutron powder diffraction data for the different members of the system. The structural evolutions across the Sc2Si2O7–β-Y2Si2O7 system are discussed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889811021303/hx5126sup1.cif
Contains datablocks Y5SC15_C2_ABS_V_FIX__publ, Y5SC15_C2_ABS_V_FIX__overall, Y5Sc15Si2O7, YScSi2O7, Y15Sc5Si2O7

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811021303/hx5126Y5Sc15Si2O7sup2.rtv
Contains datablock Y5Sc15Si2O7

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811021303/hx5126YScSi2O7sup3.rtv
Contains datablock YScSi2O7

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811021303/hx5126Y15Sc5Si2O7sup4.rtv
Contains datablock Y15Sc5Si2O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889811021303/hx5126sup5.cif
Contains datablocks YSC_D2B_C2_publ, YSC_D2B_C2_overall, YSC_D2B_C2_phase_1, YSC_D2B_C2_phase_2, YSC_D2B_C2_p_01

Computing details top

(Y5SC15_C2_ABS_V_FIX__publ) top
Crystal data top
?β = ?°
Mr = ?γ = ?°
?, ?V = ? Å3
a = ? ÅZ = ?
b = ? Å? radiation, λ = ? Å
c = ? Å?, ? × ? × ? mm
α = ?°
Data collection top
Refinement top
Rp = ?χ2 = ?
Rwp = ?? data points
Rexp = ?
Crystal data top
?β = ?°
Mr = ?γ = ?°
?, ?V = ? Å3
a = ? ÅZ = ?
b = ? Å? radiation, λ = ? Å
c = ? Å?, ? × ? × ? mm
α = ?°
Data collection top
Refinement top
Rp = ?χ2 = ?
Rwp = ?? data points
Rexp = ?
(Y5SC15_C2_ABS_V_FIX__overall) top
Crystal data top
?β = ?°
Mr = ?γ = ?°
?, ?V = ? Å3
a = ? ÅZ = ?
b = ? Å? radiation, λ = ? Å
c = ? Å?, ? × ? × ? mm
α = ?°
Data collection top
Refinement top
Least-squares matrix: full? data points
Rp = ?84 parameters
Rwp = ?0 restraints
Rexp = ?(Δ/σ)max = 0.09
χ2 = 6.502
Crystal data top
?β = ?°
Mr = ?γ = ?°
?, ?V = ? Å3
a = ? ÅZ = ?
b = ? Å? radiation, λ = ? Å
c = ? Å?, ? × ? × ? mm
α = ?°
Data collection top
Refinement top
Rp = ?? data points
Rwp = ?84 parameters
Rexp = ?0 restraints
χ2 = 6.502
(Y5Sc15Si2O7) top
Crystal data top
O7Sc1.50Si2Y0.50β = 102.3664 (4)°
Mr = 280.05V = 260.33 (1) Å3
Monoclinic, C2Z = 2
a = 6.62050 (6) Å? radiation, λ = 0.413581 Å
b = 8.61153 (7) ÅT = 295 K
c = 4.67462 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: full? data points
Rp = ?84 parameters
Rwp = ?0 restraints
Rexp = ?(Δ/σ)max = 0.09
χ2 = 6.502
Crystal data top
O7Sc1.50Si2Y0.50β = 102.3664 (4)°
Mr = 280.05V = 260.33 (1) Å3
Monoclinic, C2Z = 2
a = 6.62050 (6) Å? radiation, λ = 0.413581 Å
b = 8.61153 (7) ÅT = 295 K
c = 4.67462 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?? data points
Rwp = ?84 parameters
Rexp = ?0 restraints
χ2 = 6.502
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Y10.50.80550.00.0044 (6)*0.335 (4)
Y20.50.19354 (8)0.00.0066 (7)*0.165 (4)
Si10.72050 (11)0.5034 (4)0.41092 (12)0.00507 (18)*
O10.50.4778 (4)0.50.0123 (2)*
O20.8854 (2)0.4992 (7)0.7189 (2)0.0123 (2)*
O30.7297 (6)0.6473 (4)0.2276 (8)0.0123 (2)*
O40.7428 (6)0.3392 (4)0.2183 (8)0.0123 (2)*
Sc10.50.80550.00.0044 (6)*0.665 (4)
Sc20.50.19354 (8)0.00.0066 (7)*0.835 (4)
Geometric parameters (Å, º) top
Y1—Y2i3.3416 (7)Si1—O31.515 (4)
Y1—Y2ii3.4478 (2)Si1—O41.700 (4)
Y1—Y2iii3.4478 (2)O1—Si11.6166 (8)
Y1—Si13.375 (3)O1—Si1xvi1.6166 (8)
Y1—Si1iv3.375 (3)O2—Y1xiv2.158 (5)
Y1—Si1v3.4246 (18)O2—Y2xv2.163 (5)
Y1—Si1ii3.3970 (18)O2—Si11.6099 (12)
Y1—Si1vi3.3970 (18)O2—Sc1xiv2.158 (5)
Y1—Si1vii3.4246 (18)O2—Sc2xv2.163 (5)
Y1—O2v2.158 (5)O3—Y12.146 (4)
Y1—O2vii2.158 (5)O3—Y2iii2.304 (3)
Y1—O32.146 (4)O3—Si11.515 (4)
Y1—O3iv2.146 (4)O3—Sc12.146 (4)
Y1—O4ii2.184 (3)O3—Sc2iii2.304 (3)
Y1—O4vi2.184 (3)O4—Y1x2.184 (3)
Y1—Sc2i3.3416 (7)O4—Y22.121 (4)
Y1—Sc2ii3.4478 (2)O4—Si11.700 (4)
Y1—Sc2iii3.4478 (2)O4—Sc1x2.184 (3)
Y2—Y1viii3.3416 (7)O4—Sc22.121 (4)
Y2—Y1ix3.4478 (2)Sc1—Y2i3.3416 (7)
Y2—Y1x3.4478 (2)Sc1—Y2ii3.4478 (2)
Y2—Si13.426 (3)Sc1—Y2iii3.4478 (2)
Y2—Si1iv3.426 (3)Sc1—O2v2.158 (5)
Y2—Si1xi3.3921 (17)Sc1—O2vii2.158 (5)
Y2—Si1ix3.3642 (18)Sc1—O32.146 (4)
Y2—Si1xii3.3642 (18)Sc1—O3iv2.146 (4)
Y2—Si1xiii3.3921 (17)Sc1—O4ii2.184 (3)
Y2—O2xi2.163 (5)Sc1—O4vi2.184 (3)
Y2—O2xiii2.163 (5)Sc1—Sc2i3.3416 (7)
Y2—O3ix2.304 (3)Sc1—Sc2ii3.4478 (2)
Y2—O3xii2.304 (3)Sc1—Sc2iii3.4478 (2)
Y2—O42.121 (4)Sc2—Y1viii3.3416 (7)
Y2—O4iv2.121 (4)Sc2—Y1ix3.4478 (2)
Y2—Sc1viii3.3416 (7)Sc2—Y1x3.4478 (2)
Y2—Sc1ix3.4478 (2)Sc2—O2xi2.163 (5)
Y2—Sc1x3.4478 (2)Sc2—O2xiii2.163 (5)
Si1—Y13.375 (3)Sc2—O3ix2.304 (3)
Si1—Y1x3.3970 (18)Sc2—O3xii2.304 (3)
Si1—Y1xiv3.4246 (18)Sc2—O42.121 (4)
Si1—Y23.426 (3)Sc2—O4iv2.121 (4)
Si1—Y2iii3.3642 (18)Sc2—Sc1viii3.3416 (7)
Si1—Y2xv3.3921 (17)Sc2—Sc1ix3.4478 (2)
Si1—O11.6166 (8)Sc2—Sc1x3.4478 (2)
Si1—O21.6099 (12)
Y2i—Y1—Y2ii106.239 (12)O3xii—Y2—O4iv117.63 (11)
Y2i—Y1—Y2iii106.239 (12)O3xii—Y2—Sc1viii80.05 (8)
Y2i—Y1—O2v39.40 (10)O4—Y2—O4iv107.5 (2)
Y2i—Y1—O2vii39.40 (10)O4—Y2—Sc1viii126.26 (10)
Y2i—Y1—O3129.40 (10)O4iv—Y2—Sc1viii126.26 (10)
Y2i—Y1—O3iv129.40 (10)O1—Si1—O2104.08 (7)
Y2i—Y1—O4ii82.36 (8)O1—Si1—O3113.9 (2)
Y2i—Y1—O4vi82.36 (8)O1—Si1—O4102.1 (2)
Y2i—Y1—Sc2i0.0O2—Si1—O3115.0 (3)
Y2ii—Y1—Y2iii147.52 (2)O2—Si1—O4109.6 (3)
Y2ii—Y1—O2v90.21 (6)O3—Si1—O4111.25 (7)
Y2ii—Y1—O2vii115.37 (4)Si1—O1—Si1xvi164.4 (3)
Y2ii—Y1—O3113.62 (9)Y1xiv—O2—Y2xv101.31 (5)
Y2ii—Y1—O3iv40.91 (9)Y1xiv—O2—Si1130.1 (4)
Y2ii—Y1—O4ii36.15 (9)Y1xiv—O2—Sc1xiv0.0
Y2ii—Y1—O4vi151.86 (10)Y1xiv—O2—Sc2xv101.31 (5)
Y2ii—Y1—Sc2i106.239 (12)Y2xv—O2—Si1127.5 (4)
Y2iii—Y1—O2v115.37 (4)Y2xv—O2—Sc1xiv101.31 (5)
Y2iii—Y1—O2vii90.21 (6)Y2xv—O2—Sc2xv0.0
Y2iii—Y1—O340.91 (9)Si1—O2—Sc1xiv130.1 (4)
Y2iii—Y1—O3iv113.62 (9)Si1—O2—Sc2xv127.5 (4)
Y2iii—Y1—O4ii151.86 (10)Sc1xiv—O2—Sc2xv101.31 (5)
Y2iii—Y1—O4vi36.15 (9)Y1—O3—Y2iii101.49 (12)
Y2iii—Y1—Sc2i106.239 (12)Y1—O3—Si1133.6 (2)
O2v—Y1—O2vii78.8 (2)Y1—O3—Sc10.0
O2v—Y1—O3155.75 (10)Y1—O3—Sc2iii101.49 (12)
O2v—Y1—O3iv93.96 (15)Y2iii—O3—Si1122.1 (2)
O2v—Y1—O4ii88.53 (10)Y2iii—O3—Sc1101.49 (12)
O2v—Y1—O4vi79.65 (9)Y2iii—O3—Sc2iii0.0
O2v—Y1—Sc2i39.40 (10)Si1—O3—Sc1133.6 (2)
O2vii—Y1—O393.96 (15)Si1—O3—Sc2iii122.1 (2)
O2vii—Y1—O3iv155.75 (10)Sc1—O3—Sc2iii101.49 (12)
O2vii—Y1—O4ii79.65 (9)Y1x—O4—Y2106.44 (13)
O2vii—Y1—O4vi88.53 (10)Y1x—O4—Si1121.54 (19)
O2vii—Y1—Sc2i39.40 (10)Y1x—O4—Sc1x0.0
O3—Y1—O3iv101.2 (2)Y1x—O4—Sc2106.44 (13)
O3—Y1—O4ii113.14 (12)Y2—O4—Si1127.2 (2)
O3—Y1—O4vi77.03 (12)Y2—O4—Sc1x106.44 (13)
O3—Y1—Sc2i129.40 (10)Y2—O4—Sc20.0
O3iv—Y1—O4ii77.03 (12)Si1—O4—Sc1x121.54 (19)
O3iv—Y1—O4vi113.14 (12)Si1—O4—Sc2127.2 (2)
O3iv—Y1—Sc2i129.40 (10)Sc1x—O4—Sc2106.44 (13)
O4ii—Y1—O4vi164.73 (17)Y2i—Sc1—O2v39.40 (10)
O4ii—Y1—Sc2i82.36 (8)Y2i—Sc1—O2vii39.40 (10)
O4vi—Y1—Sc2i82.36 (8)Y2i—Sc1—O3129.40 (10)
Y1viii—Y2—Y1ix106.239 (12)Y2i—Sc1—O3iv129.40 (10)
Y1viii—Y2—Y1x106.239 (12)Y2i—Sc1—O4ii82.36 (8)
Y1viii—Y2—O2xi39.29 (11)Y2i—Sc1—O4vi82.36 (8)
Y1viii—Y2—O2xiii39.29 (11)O2v—Sc1—O2vii78.8 (2)
Y1viii—Y2—O3ix80.05 (8)O2v—Sc1—O3155.75 (10)
Y1viii—Y2—O3xii80.05 (8)O2v—Sc1—O3iv93.96 (15)
Y1viii—Y2—O4126.26 (10)O2v—Sc1—O4ii88.53 (10)
Y1viii—Y2—O4iv126.26 (10)O2v—Sc1—O4vi79.65 (9)
Y1viii—Y2—Sc1viii0.0O2vii—Sc1—O393.96 (15)
Y1ix—Y2—Y1x147.52 (2)O2vii—Sc1—O3iv155.75 (10)
Y1ix—Y2—O2xi90.25 (5)O2vii—Sc1—O4ii79.65 (9)
Y1ix—Y2—O2xiii115.37 (4)O2vii—Sc1—O4vi88.53 (10)
Y1ix—Y2—O3ix37.60 (9)O3—Sc1—O3iv101.2 (2)
Y1ix—Y2—O3xii152.74 (10)O3—Sc1—O4ii113.14 (12)
Y1ix—Y2—O4117.62 (9)O3—Sc1—O4vi77.03 (12)
Y1ix—Y2—O4iv37.41 (9)O3iv—Sc1—O4ii77.03 (12)
Y1ix—Y2—Sc1viii106.239 (12)O3iv—Sc1—O4vi113.14 (12)
Y1x—Y2—O2xi115.37 (4)O4ii—Sc1—O4vi164.73 (17)
Y1x—Y2—O2xiii90.25 (5)Y1viii—Sc2—O2xi39.29 (11)
Y1x—Y2—O3ix152.74 (10)Y1viii—Sc2—O2xiii39.29 (11)
Y1x—Y2—O3xii37.60 (9)Y1viii—Sc2—O3ix80.05 (8)
Y1x—Y2—O437.41 (9)Y1viii—Sc2—O3xii80.05 (8)
Y1x—Y2—O4iv117.62 (9)Y1viii—Sc2—O4126.26 (10)
Y1x—Y2—Sc1viii106.239 (12)Y1viii—Sc2—O4iv126.26 (10)
O2xi—Y2—O2xiii78.6 (2)O2xi—Sc2—O2xiii78.6 (2)
O2xi—Y2—O3ix86.60 (10)O2xi—Sc2—O3ix86.60 (10)
O2xi—Y2—O3xii77.99 (9)O2xi—Sc2—O3xii77.99 (9)
O2xi—Y2—O4151.82 (9)O2xi—Sc2—O4151.82 (9)
O2xi—Y2—O4iv91.95 (15)O2xi—Sc2—O4iv91.95 (15)
O2xi—Y2—Sc1viii39.29 (11)O2xiii—Sc2—O3ix77.99 (9)
O2xiii—Y2—O3ix77.99 (9)O2xiii—Sc2—O3xii86.60 (10)
O2xiii—Y2—O3xii86.60 (10)O2xiii—Sc2—O491.95 (15)
O2xiii—Y2—O491.95 (15)O2xiii—Sc2—O4iv151.82 (9)
O2xiii—Y2—O4iv151.82 (9)O3ix—Sc2—O3xii160.10 (16)
O2xiii—Y2—Sc1viii39.29 (11)O3ix—Sc2—O4117.63 (11)
O3ix—Y2—O3xii160.10 (16)O3ix—Sc2—O4iv74.97 (12)
O3ix—Y2—O4117.63 (11)O3xii—Sc2—O474.97 (12)
O3ix—Y2—O4iv74.97 (12)O3xii—Sc2—O4iv117.63 (11)
O3ix—Y2—Sc1viii80.05 (8)O4—Sc2—O4iv107.5 (2)
O3xii—Y2—O474.97 (12)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z; (iv) x+1, y, z; (v) x1/2, y+1/2, z1; (vi) x+3/2, y+1/2, z; (vii) x+3/2, y+1/2, z+1; (viii) x, y1, z; (ix) x1/2, y1/2, z; (x) x+1/2, y1/2, z; (xi) x1/2, y1/2, z1; (xii) x+3/2, y1/2, z; (xiii) x+3/2, y1/2, z+1; (xiv) x+1/2, y1/2, z+1; (xv) x+1/2, y+1/2, z+1; (xvi) x+1, y, z+1.
(YScSi2O7) top
Crystal data top
O7Sc1.00Si2Y1.00β = 102.0836 (3)°
Mr = 302.03V = 267.97 (1) Å3
Monoclinic, C2Z = 2
a = 6.71363 (3) Å? radiation, λ = 0.413581 Å
b = 8.72252 (5) ÅT = 295 K
c = 4.67973 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
O7Sc1.00Si2Y1.00β = 102.0836 (3)°
Mr = 302.03V = 267.97 (1) Å3
Monoclinic, C2Z = 2
a = 6.71363 (3) Å? radiation, λ = 0.413581 Å
b = 8.72252 (5) ÅT = 295 K
c = 4.67973 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Y10.50.76960.00.0066 (6)*0.501 (6)
Y20.50.15906 (5)0.00.0040 (6)*0.499 (6)
Si10.72062 (7)0.4663 (4)0.41308 (9)0.00644 (11)*
O10.50.4871 (3)0.50.0130 (2)*
O20.88090 (14)0.4659 (7)0.71633 (18)0.0130 (2)*
O30.7534 (3)0.6204 (3)0.2227 (6)0.0130 (2)*
O40.7161 (3)0.3164 (3)0.2213 (6)0.0130 (2)*
Sc10.50.76960.00.0066 (6)*0.499 (6)
Sc20.50.15906 (5)0.00.0040 (6)*0.501 (6)
Geometric parameters (Å, º) top
Y1—Y2i3.3970 (5)Si1—O31.653 (4)
Y1—Y2ii3.4926 (1)Si1—O41.583 (4)
Y1—Y2iii3.4926 (1)O1—Si11.6262 (6)
Y1—Si13.425 (3)O1—Si1xvi1.6262 (6)
Y1—Si1iv3.425 (3)O2—Y1xiv2.211 (5)
Y1—Si1v3.4422 (17)O2—Y2xv2.190 (5)
Y1—Si1ii3.4230 (17)O2—Si11.5914 (9)
Y1—Si1vi3.4229 (17)O2—Sc1xiv2.211 (5)
Y1—Si1vii3.4422 (17)O2—Sc2xv2.190 (5)
Y1—O2v2.211 (5)O3—Y12.221 (3)
Y1—O2vii2.211 (5)O3—Y2iii2.160 (2)
Y1—O32.221 (3)O3—Si11.653 (4)
Y1—O3iv2.221 (3)O3—Sc12.221 (3)
Y1—O4ii2.3869 (19)O3—Sc2iii2.160 (2)
Y1—O4vi2.3869 (19)O4—Y1x2.3869 (19)
Y1—Sc2i3.3970 (5)O4—Y22.105 (3)
Y1—Sc2ii3.4926 (1)O4—Si11.583 (4)
Y1—Sc2iii3.4926 (1)O4—Sc1x2.3869 (19)
Y2—Y1viii3.3970 (5)O4—Sc22.105 (3)
Y2—Y1ix3.4926 (1)Sc1—Y2i3.3970 (5)
Y2—Y1x3.4926 (1)Sc1—Y2ii3.4926 (1)
Y2—Si13.452 (3)Sc1—Y2iii3.4926 (1)
Y2—Si1iv3.452 (3)Sc1—O2v2.211 (5)
Y2—Si1xi3.4252 (18)Sc1—O2vii2.211 (5)
Y2—Si1ix3.4059 (17)Sc1—O32.221 (3)
Y2—Si1xii3.4059 (17)Sc1—O3iv2.221 (3)
Y2—Si1xiii3.4252 (18)Sc1—O4ii2.3869 (19)
Y2—O2xi2.190 (5)Sc1—O4vi2.3869 (19)
Y2—O2xiii2.190 (5)Sc1—Sc2i3.3970 (5)
Y2—O3ix2.160 (2)Sc1—Sc2ii3.4926 (1)
Y2—O3xii2.160 (2)Sc1—Sc2iii3.4926 (1)
Y2—O42.105 (3)Sc2—Y1viii3.3970 (5)
Y2—O4iv2.105 (3)Sc2—Y1ix3.4926 (1)
Y2—Sc1viii3.3970 (5)Sc2—Y1x3.4926 (1)
Y2—Sc1ix3.4926 (1)Sc2—O2xi2.190 (5)
Y2—Sc1x3.4926 (1)Sc2—O2xiii2.190 (5)
Si1—Y13.425 (3)Sc2—O3ix2.160 (2)
Si1—Y1x3.4229 (17)Sc2—O3xii2.160 (2)
Si1—Y1xiv3.4422 (17)Sc2—O42.105 (3)
Si1—Y23.452 (3)Sc2—O4iv2.105 (3)
Si1—Y2iii3.4059 (17)Sc2—Sc1viii3.3970 (5)
Si1—Y2xv3.4252 (18)Sc2—Sc1ix3.4926 (1)
Si1—O11.6262 (6)Sc2—Sc1x3.4926 (1)
Si1—O21.5914 (9)
Y2i—Y1—Y2ii106.026 (7)O3xii—Y2—O4iv112.54 (7)
Y2i—Y1—Y2iii106.026 (7)O3xii—Y2—Sc1viii81.02 (7)
Y2i—Y1—O2v39.25 (11)O4—Y2—O4iv98.64 (12)
Y2i—Y1—O2vii39.25 (11)O4—Y2—Sc1viii130.68 (6)
Y2i—Y1—O3125.87 (6)O4iv—Y2—Sc1viii130.68 (6)
Y2i—Y1—O3iv125.87 (6)O1—Si1—O2104.98 (5)
Y2i—Y1—O4ii80.16 (6)O1—Si1—O3105.98 (18)
Y2i—Y1—O4vi80.16 (6)O1—Si1—O4108.88 (16)
Y2i—Y1—Sc2i0.0O2—Si1—O3109.9 (3)
Y2ii—Y1—Y2iii147.948 (14)O2—Si1—O4115.7 (3)
Y2ii—Y1—O2v89.26 (5)O3—Si1—O4110.81 (5)
Y2ii—Y1—O2vii116.14 (3)Si1—O1—Si1xvi167.2 (3)
Y2ii—Y1—O3118.69 (6)Y1xiv—O2—Y2xv101.04 (4)
Y2ii—Y1—O3iv36.52 (6)Y1xiv—O2—Si1129.0 (4)
Y2ii—Y1—O4ii36.15 (7)Y1xiv—O2—Sc1xiv0.0
Y2ii—Y1—O4vi154.41 (6)Y1xiv—O2—Sc2xv101.04 (4)
Y2ii—Y1—Sc2i106.026 (7)Y2xv—O2—Si1129.2 (4)
Y2iii—Y1—O2v116.14 (3)Y2xv—O2—Sc1xiv101.04 (4)
Y2iii—Y1—O2vii89.26 (5)Y2xv—O2—Sc2xv0.0
Y2iii—Y1—O336.52 (6)Si1—O2—Sc1xiv129.0 (4)
Y2iii—Y1—O3iv118.69 (6)Si1—O2—Sc2xv129.2 (4)
Y2iii—Y1—O4ii154.41 (6)Sc1xiv—O2—Sc2xv101.04 (4)
Y2iii—Y1—O4vi36.15 (7)Y1—O3—Y2iii105.75 (11)
Y2iii—Y1—Sc2i106.026 (7)Y1—O3—Si1123.66 (11)
O2v—Y1—O2vii78.5 (2)Y1—O3—Sc10.0
O2v—Y1—O3151.74 (7)Y1—O3—Sc2iii105.75 (11)
O2v—Y1—O3iv91.54 (12)Y2iii—O3—Si1126.10 (14)
O2v—Y1—O4ii84.66 (6)Y2iii—O3—Sc1105.75 (11)
O2v—Y1—O4vi80.12 (7)Y2iii—O3—Sc2iii0.0
O2v—Y1—Sc2i39.25 (11)Si1—O3—Sc1123.66 (11)
O2vii—Y1—O391.54 (12)Si1—O3—Sc2iii126.10 (14)
O2vii—Y1—O3iv151.74 (7)Sc1—O3—Sc2iii105.75 (11)
O2vii—Y1—O4ii80.12 (7)Y1x—O4—Y2101.88 (11)
O2vii—Y1—O4vi84.66 (6)Y1x—O4—Si1117.72 (12)
O2vii—Y1—Sc2i39.25 (11)Y1x—O4—Sc1x0.0
O3—Y1—O3iv108.26 (12)Y1x—O4—Sc2101.88 (11)
O3—Y1—O4ii119.95 (6)Y2—O4—Si1138.32 (12)
O3—Y1—O4vi72.61 (6)Y2—O4—Sc1x101.88 (11)
O3—Y1—Sc2i125.87 (6)Y2—O4—Sc20.0
O3iv—Y1—O4ii72.61 (6)Si1—O4—Sc1x117.72 (12)
O3iv—Y1—O4vi119.95 (6)Si1—O4—Sc2138.32 (12)
O3iv—Y1—Sc2i125.87 (6)Sc1x—O4—Sc2101.88 (11)
O4ii—Y1—O4vi160.31 (12)Y2i—Sc1—O2v39.25 (11)
O4ii—Y1—Sc2i80.16 (6)Y2i—Sc1—O2vii39.25 (11)
O4vi—Y1—Sc2i80.16 (6)Y2i—Sc1—O3125.87 (6)
Y1viii—Y2—Y1ix106.026 (7)Y2i—Sc1—O3iv125.87 (6)
Y1viii—Y2—Y1x106.026 (7)Y2i—Sc1—O4ii80.16 (6)
Y1viii—Y2—O2xi39.71 (11)Y2i—Sc1—O4vi80.16 (6)
Y1viii—Y2—O2xiii39.71 (11)O2v—Sc1—O2vii78.5 (2)
Y1viii—Y2—O3ix81.02 (7)O2v—Sc1—O3151.74 (7)
Y1viii—Y2—O3xii81.02 (7)O2v—Sc1—O3iv91.54 (12)
Y1viii—Y2—O4130.68 (6)O2v—Sc1—O4ii84.66 (6)
Y1viii—Y2—O4iv130.68 (6)O2v—Sc1—O4vi80.12 (7)
Y1viii—Y2—Sc1viii0.0O2vii—Sc1—O391.54 (12)
Y1ix—Y2—Y1x147.948 (14)O2vii—Sc1—O3iv151.74 (7)
Y1ix—Y2—O2xi89.05 (5)O2vii—Sc1—O4ii80.12 (7)
Y1ix—Y2—O2xiii116.19 (3)O2vii—Sc1—O4vi84.66 (6)
Y1ix—Y2—O3ix37.73 (7)O3—Sc1—O3iv108.26 (12)
Y1ix—Y2—O3xii151.29 (7)O3—Sc1—O4ii119.95 (6)
Y1ix—Y2—O4112.55 (6)O3—Sc1—O4vi72.61 (6)
Y1ix—Y2—O4iv41.97 (6)O3iv—Sc1—O4ii72.61 (6)
Y1ix—Y2—Sc1viii106.026 (7)O3iv—Sc1—O4vi119.95 (6)
Y1x—Y2—O2xi116.19 (3)O4ii—Sc1—O4vi160.31 (12)
Y1x—Y2—O2xiii89.05 (5)Y1viii—Sc2—O2xi39.71 (11)
Y1x—Y2—O3ix151.29 (7)Y1viii—Sc2—O2xiii39.71 (11)
Y1x—Y2—O3xii37.73 (7)Y1viii—Sc2—O3ix81.02 (7)
Y1x—Y2—O441.97 (6)Y1viii—Sc2—O3xii81.02 (7)
Y1x—Y2—O4iv112.55 (6)Y1viii—Sc2—O4130.68 (6)
Y1x—Y2—Sc1viii106.026 (7)Y1viii—Sc2—O4iv130.68 (6)
O2xi—Y2—O2xiii79.4 (2)O2xi—Sc2—O2xiii79.4 (2)
O2xi—Y2—O3ix87.31 (6)O2xi—Sc2—O3ix87.31 (6)
O2xi—Y2—O3xii78.86 (7)O2xi—Sc2—O3xii78.86 (7)
O2xi—Y2—O4157.86 (7)O2xi—Sc2—O4157.86 (7)
O2xi—Y2—O4iv94.39 (12)O2xi—Sc2—O4iv94.39 (12)
O2xi—Y2—Sc1viii39.71 (11)O2xiii—Sc2—O3ix78.86 (7)
O2xiii—Y2—O3ix78.86 (7)O2xiii—Sc2—O3xii87.31 (6)
O2xiii—Y2—O3xii87.31 (6)O2xiii—Sc2—O494.39 (12)
O2xiii—Y2—O494.39 (12)O2xiii—Sc2—O4iv157.86 (7)
O2xiii—Y2—O4iv157.86 (7)O3ix—Sc2—O3xii162.04 (14)
O2xiii—Y2—Sc1viii39.71 (11)O3ix—Sc2—O4112.54 (7)
O3ix—Y2—O3xii162.04 (14)O3ix—Sc2—O4iv79.63 (7)
O3ix—Y2—O4112.54 (7)O3xii—Sc2—O479.63 (7)
O3ix—Y2—O4iv79.63 (7)O3xii—Sc2—O4iv112.54 (7)
O3ix—Y2—Sc1viii81.02 (7)O4—Sc2—O4iv98.64 (12)
O3xii—Y2—O479.63 (7)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z; (iv) x+1, y, z; (v) x1/2, y+1/2, z1; (vi) x+3/2, y+1/2, z; (vii) x+3/2, y+1/2, z+1; (viii) x, y1, z; (ix) x1/2, y1/2, z; (x) x+1/2, y1/2, z; (xi) x1/2, y1/2, z1; (xii) x+3/2, y1/2, z; (xiii) x+3/2, y1/2, z+1; (xiv) x+1/2, y1/2, z+1; (xv) x+1/2, y+1/2, z+1; (xvi) x+1, y, z+1.
(Y15Sc5Si2O7) top
Crystal data top
O7Sc0.50Si2Y1.50β = 101.8540 (6)°
Mr = 324.00V = 276.93 (1) Å3
Monoclinic, C2Z = 2
a = 6.80085 (7) Å? radiation, λ = 0.413581 Å
b = 8.85057 (9) ÅT = 295 K
c = 4.70109 (4) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Crystal data top
O7Sc0.50Si2Y1.50β = 101.8540 (6)°
Mr = 324.00V = 276.93 (1) Å3
Monoclinic, C2Z = 2
a = 6.80085 (7) Å? radiation, λ = 0.413581 Å
b = 8.85057 (9) ÅT = 295 K
c = 4.70109 (4) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = ?χ2 = NOT FOUND
Rwp = ?? data points
Rexp = ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Y10.50.824440.00.0067 (10)*0.714 (10)
Y20.50.21432 (8)0.00.0037 (9)*0.786 (10)
Si10.72039 (12)0.5223 (10)0.41442 (16)0.0053 (3)*
O10.50.5005 (6)0.50.0121 (4)*
O20.8726 (3)0.519 (2)0.7094 (3)0.0121 (4)*
O30.7477 (8)0.6717 (8)0.2279 (15)0.0121 (4)*
O40.7222 (8)0.3714 (8)0.2204 (15)0.0121 (4)*
Sc10.50.824440.00.0067 (10)*0.286 (10)
Sc20.50.21432 (8)0.00.0037 (9)*0.214 (10)
Geometric parameters (Å, º) top
Y1—Y2i3.4507 (7)Si1—O31.618 (9)
Y1—Y2ii3.5373 (2)Si1—O41.619 (10)
Y1—Y2iii3.5373 (2)O1—Si11.6412 (14)
Y1—Si13.463 (7)O1—Si1xvi1.6412 (14)
Y1—Si1iv3.463 (7)O2—Y1xiv2.254 (14)
Y1—Si1v3.480 (5)O2—Y2xv2.266 (15)
Y1—Si1ii3.464 (5)O2—Si11.5511 (16)
Y1—Si1vi3.464 (5)O2—Sc1xiv2.254 (14)
Y1—Si1vii3.480 (5)O2—Sc2xv2.266 (15)
Y1—O2v2.254 (14)O3—Y12.252 (7)
Y1—O2vii2.254 (14)O3—Y2iii2.234 (6)
Y1—O32.252 (7)O3—Si11.618 (9)
Y1—O3iv2.252 (7)O3—Sc12.252 (7)
Y1—O4ii2.371 (6)O3—Sc2iii2.234 (6)
Y1—O4vi2.371 (6)O4—Y1x2.371 (6)
Y1—Sc2i3.4507 (7)O4—Y22.155 (7)
Y1—Sc2ii3.5373 (2)O4—Si11.619 (10)
Y1—Sc2iii3.5373 (2)O4—Sc1x2.371 (6)
Y2—Y1viii3.4507 (7)O4—Sc22.155 (7)
Y2—Y1ix3.5373 (2)Sc1—Y2i3.4507 (7)
Y2—Y1x3.5373 (2)Sc1—Y2ii3.5373 (2)
Y2—Si13.503 (7)Sc1—Y2iii3.5373 (2)
Y2—Si1iv3.503 (7)Sc1—O2v2.254 (14)
Y2—Si1xi3.454 (5)Sc1—O2vii2.254 (14)
Y2—Si1ix3.438 (5)Sc1—O32.252 (7)
Y2—Si1xii3.438 (5)Sc1—O3iv2.252 (7)
Y2—Si1xiii3.454 (5)Sc1—O4ii2.371 (6)
Y2—O2xi2.266 (15)Sc1—O4vi2.371 (6)
Y2—O2xiii2.266 (15)Sc1—Sc2i3.4507 (7)
Y2—O3ix2.234 (6)Sc1—Sc2ii3.5373 (2)
Y2—O3xii2.234 (6)Sc1—Sc2iii3.5373 (2)
Y2—O42.155 (7)Sc2—Y1viii3.4507 (7)
Y2—O4iv2.155 (7)Sc2—Y1ix3.5373 (2)
Y2—Sc1viii3.4507 (7)Sc2—Y1x3.5373 (2)
Y2—Sc1ix3.5373 (2)Sc2—O2xi2.266 (15)
Y2—Sc1x3.5373 (2)Sc2—O2xiii2.266 (15)
Si1—Y13.463 (7)Sc2—O3ix2.234 (6)
Si1—Y1x3.464 (5)Sc2—O3xii2.234 (6)
Si1—Y1xiv3.480 (5)Sc2—O42.155 (7)
Si1—Y23.503 (7)Sc2—O4iv2.155 (7)
Si1—Y2iii3.438 (5)Sc2—Sc1viii3.4507 (7)
Si1—Y2xv3.454 (5)Sc2—Sc1ix3.5373 (2)
Si1—O11.6412 (14)Sc2—Sc1x3.5373 (2)
Si1—O21.5511 (16)
Y2i—Y1—Y2ii105.993 (11)O3xii—Y2—O4iv114.22 (18)
Y2i—Y1—Y2iii105.993 (11)O4—Y2—O4iv99.7 (3)
Y2i—Y1—O2v40.4 (3)O1—Si1—O2104.68 (13)
Y2i—Y1—O2vii40.4 (3)O1—Si1—O3116.2 (4)
Y2i—Y1—O3126.90 (14)O1—Si1—O498.8 (4)
Y2i—Y1—O3iv126.90 (14)O2—Si1—O3111.9 (7)
Y2i—Y1—O4ii79.91 (18)O2—Si1—O4113.9 (8)
Y2i—Y1—O4vi79.91 (18)O3—Si1—O4110.71 (9)
Y2ii—Y1—Y2iii148.01 (2)Si1—O1—Si1xvi166.4 (7)
Y2ii—Y1—O2v87.71 (16)Y1xiv—O2—Y2xv99.54 (6)
Y2ii—Y1—O2vii117.38 (6)Y1xiv—O2—Si1131.4 (11)
Y2ii—Y1—O3117.36 (16)Y1xiv—O2—Sc1xiv0.0
Y2ii—Y1—O3iv37.77 (17)Y1xiv—O2—Sc2xv99.54 (6)
Y2ii—Y1—O4ii36.47 (19)Y2xv—O2—Si1128.7 (10)
Y2ii—Y1—O4vi154.26 (15)Y2xv—O2—Sc1xiv99.54 (6)
Y2iii—Y1—O2v117.38 (6)Y2xv—O2—Sc2xv0.0
Y2iii—Y1—O2vii87.71 (16)Si1—O2—Sc1xiv131.4 (11)
Y2iii—Y1—O337.77 (17)Si1—O2—Sc2xv128.7 (10)
Y2iii—Y1—O3iv117.36 (16)Sc1xiv—O2—Sc2xv99.54 (6)
Y2iii—Y1—O4ii154.26 (15)Y1—O3—Y2iii104.1 (3)
Y2iii—Y1—O4vi36.47 (19)Y1—O3—Si1126.2 (3)
O2v—Y1—O2vii80.7 (6)Y1—O3—Sc10.0
O2v—Y1—O3154.5 (2)Y1—O3—Sc2iii104.1 (3)
O2v—Y1—O3iv90.7 (3)Y2iii—O3—Si1125.7 (4)
O2v—Y1—O4ii83.66 (16)Y2iii—O3—Sc1104.1 (3)
O2v—Y1—O4vi81.0 (2)Y2iii—O3—Sc2iii0.0
O2vii—Y1—O390.7 (3)Si1—O3—Sc1126.2 (3)
O2vii—Y1—O3iv154.5 (2)Si1—O3—Sc2iii125.7 (4)
O2vii—Y1—O4ii81.0 (2)Sc1—O3—Sc2iii104.1 (3)
O2vii—Y1—O4vi83.66 (16)Y1x—O4—Y2102.7 (3)
O3—Y1—O3iv106.2 (3)Y1x—O4—Si1119.3 (3)
O3—Y1—O4ii118.86 (17)Y1x—O4—Sc1x0.0
O3—Y1—O4vi74.20 (18)Y1x—O4—Sc2102.7 (3)
O3iv—Y1—O4ii74.20 (18)Y2—O4—Si1135.8 (3)
O3iv—Y1—O4vi118.86 (17)Y2—O4—Sc1x102.7 (3)
O4ii—Y1—O4vi159.8 (4)Y2—O4—Sc20.0
Y1viii—Y2—Y1ix105.993 (11)Si1—O4—Sc1x119.3 (3)
Y1viii—Y2—Y1x105.993 (11)Si1—O4—Sc2135.8 (3)
Y1viii—Y2—O2xi40.1 (3)Sc1x—O4—Sc2102.7 (3)
Y1viii—Y2—O2xiii40.1 (3)O2v—Sc1—O2vii80.7 (6)
Y1viii—Y2—O3ix80.27 (18)O2v—Sc1—O3154.5 (2)
Y1viii—Y2—O3xii80.27 (18)O2v—Sc1—O3iv90.7 (3)
Y1viii—Y2—O4130.16 (15)O2v—Sc1—O4ii83.66 (16)
Y1viii—Y2—O4iv130.16 (15)O2v—Sc1—O4vi81.0 (2)
Y1ix—Y2—Y1x148.01 (2)O2vii—Sc1—O390.7 (3)
Y1ix—Y2—O2xi87.83 (14)O2vii—Sc1—O3iv154.5 (2)
Y1ix—Y2—O2xiii117.35 (5)O2vii—Sc1—O4ii81.0 (2)
Y1ix—Y2—O3ix38.1 (2)O2vii—Sc1—O4vi83.66 (16)
Y1ix—Y2—O3xii151.60 (15)O3—Sc1—O3iv106.2 (3)
Y1ix—Y2—O4113.66 (17)O3—Sc1—O4ii118.86 (17)
Y1ix—Y2—O4iv40.82 (18)O3—Sc1—O4vi74.20 (18)
Y1x—Y2—O2xi117.35 (5)O3iv—Sc1—O4ii74.20 (18)
Y1x—Y2—O2xiii87.83 (14)O3iv—Sc1—O4vi118.86 (17)
Y1x—Y2—O3ix151.60 (15)O4ii—Sc1—O4vi159.8 (4)
Y1x—Y2—O3xii38.1 (2)O2xi—Sc2—O2xiii80.2 (6)
Y1x—Y2—O440.82 (18)O2xi—Sc2—O3ix85.61 (16)
Y1x—Y2—O4iv113.66 (17)O2xi—Sc2—O3xii79.5 (2)
O2xi—Y2—O2xiii80.2 (6)O2xi—Sc2—O4157.91 (19)
O2xi—Y2—O3ix85.61 (16)O2xi—Sc2—O4iv93.4 (3)
O2xi—Y2—O3xii79.5 (2)O2xiii—Sc2—O3ix79.5 (2)
O2xi—Y2—O4157.91 (19)O2xiii—Sc2—O3xii85.61 (16)
O2xi—Y2—O4iv93.4 (3)O2xiii—Sc2—O493.4 (3)
O2xiii—Y2—O3ix79.5 (2)O2xiii—Sc2—O4iv157.91 (19)
O2xiii—Y2—O3xii85.61 (16)O3ix—Sc2—O3xii160.5 (4)
O2xiii—Y2—O493.4 (3)O3ix—Sc2—O4114.22 (18)
O2xiii—Y2—O4iv157.91 (19)O3ix—Sc2—O4iv78.92 (19)
O3ix—Y2—O3xii160.5 (4)O3xii—Sc2—O478.92 (19)
O3ix—Y2—O4114.22 (18)O3xii—Sc2—O4iv114.22 (18)
O3ix—Y2—O4iv78.92 (19)O4—Sc2—O4iv99.7 (3)
O3xii—Y2—O478.92 (19)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+1/2, z; (iii) x+1/2, y+1/2, z; (iv) x+1, y, z; (v) x1/2, y+1/2, z1; (vi) x+3/2, y+1/2, z; (vii) x+3/2, y+1/2, z+1; (viii) x, y1, z; (ix) x1/2, y1/2, z; (x) x+1/2, y1/2, z; (xi) x1/2, y1/2, z1; (xii) x+3/2, y1/2, z; (xiii) x+3/2, y1/2, z+1; (xiv) x+1/2, y1/2, z+1; (xv) x+1/2, y+1/2, z+1; (xvi) x+1, y, z+1.

Experimental details

(Y5SC15_C2_ABS_V_FIX__publ)(Y5SC15_C2_ABS_V_FIX__overall)(Y5Sc15Si2O7)(YScSi2O7)
Crystal data
Chemical formula??O7Sc1.50Si2Y0.50O7Sc1.00Si2Y1.00
Mr??280.05302.03
Crystal system, space group?, ??, ?Monoclinic, C2Monoclinic, C2
Temperature (K)??295295
a, b, c (Å)?, ?, ??, ?, ?6.62050 (6), 8.61153 (7), 4.67462 (3)6.71363 (3), 8.72252 (5), 4.67973 (3)
α, β, γ (°)?, ?, ??, ?, ?90, 102.3664 (4), 9090, 102.0836 (3), 90
V3)??260.33 (1)267.97 (1)
Z??22
Radiation type?, λ = ? Å?, λ = ? Å?, λ = 0.413581 Å?, λ = 0.413581 Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer????
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = ?, Rwp = ?, Rexp = ?, χ2 = ?Rp = ?, Rwp = ?, Rexp = ?, χ2 = 6.502Rp = ?, Rwp = ?, Rexp = ?, χ2 = 6.502Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND
No. of data points????
No. of parameters?8484?
No. of restraints?00?


(Y15Sc5Si2O7)
Crystal data
Chemical formulaO7Sc0.50Si2Y1.50
Mr324.00
Crystal system, space groupMonoclinic, C2
Temperature (K)295
a, b, c (Å)6.80085 (7), 8.85057 (9), 4.70109 (4)
α, β, γ (°)90, 101.8540 (6), 90
V3)276.93 (1)
Z2
Radiation type?, λ = 0.413581 Å
Specimen shape, size (mm)?, ? × ? × ?
Data collection
Diffractometer?
Specimen mounting?
Data collection mode?
Scan method?
2θ values (°)2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND
No. of data points?
No. of parameters?
No. of restraints?

Computer programs: GSAS.

 

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