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
(Y5SC15_C2_ABS_V_FIX__publ)
top
Crystal data top
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° | |
Refinement top
Rp = ? | χ2 = ? |
Rwp = ? | ? data points |
Rexp = ? | |
Crystal data top
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° | |
Refinement top
Rp = ? | χ2 = ? |
Rwp = ? | ? data points |
Rexp = ? | |
(Y5SC15_C2_ABS_V_FIX__overall)
top
Crystal data top
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° | |
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 = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° | |
Refinement top
Rp = ? | ? data points |
Rwp = ? | 84 parameters |
Rexp = ? | 0 restraints |
χ2 = 6.502 | |
Crystal data top
O7Sc1.50Si2Y0.50 | β = 102.3664 (4)° |
Mr = 280.05 | V = 260.33 (1) Å3 |
Monoclinic, C2 | Z = 2 |
a = 6.62050 (6) Å | ? radiation, λ = 0.413581 Å |
b = 8.61153 (7) Å | T = 295 K |
c = 4.67462 (3) Å | ?, ? × ? × ? mm |
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
O7Sc1.50Si2Y0.50 | β = 102.3664 (4)° |
Mr = 280.05 | V = 260.33 (1) Å3 |
Monoclinic, C2 | Z = 2 |
a = 6.62050 (6) Å | ? radiation, λ = 0.413581 Å |
b = 8.61153 (7) Å | T = 295 K |
c = 4.67462 (3) Å | ?, ? × ? × ? mm |
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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
Y1 | 0.5 | 0.8055 | 0.0 | 0.0044 (6)* | 0.335 (4) |
Y2 | 0.5 | 0.19354 (8) | 0.0 | 0.0066 (7)* | 0.165 (4) |
Si1 | 0.72050 (11) | 0.5034 (4) | 0.41092 (12) | 0.00507 (18)* | |
O1 | 0.5 | 0.4778 (4) | 0.5 | 0.0123 (2)* | |
O2 | 0.8854 (2) | 0.4992 (7) | 0.7189 (2) | 0.0123 (2)* | |
O3 | 0.7297 (6) | 0.6473 (4) | 0.2276 (8) | 0.0123 (2)* | |
O4 | 0.7428 (6) | 0.3392 (4) | 0.2183 (8) | 0.0123 (2)* | |
Sc1 | 0.5 | 0.8055 | 0.0 | 0.0044 (6)* | 0.665 (4) |
Sc2 | 0.5 | 0.19354 (8) | 0.0 | 0.0066 (7)* | 0.835 (4) |
Geometric parameters (Å, º) top
Y1—Y2i | 3.3416 (7) | Si1—O3 | 1.515 (4) |
Y1—Y2ii | 3.4478 (2) | Si1—O4 | 1.700 (4) |
Y1—Y2iii | 3.4478 (2) | O1—Si1 | 1.6166 (8) |
Y1—Si1 | 3.375 (3) | O1—Si1xvi | 1.6166 (8) |
Y1—Si1iv | 3.375 (3) | O2—Y1xiv | 2.158 (5) |
Y1—Si1v | 3.4246 (18) | O2—Y2xv | 2.163 (5) |
Y1—Si1ii | 3.3970 (18) | O2—Si1 | 1.6099 (12) |
Y1—Si1vi | 3.3970 (18) | O2—Sc1xiv | 2.158 (5) |
Y1—Si1vii | 3.4246 (18) | O2—Sc2xv | 2.163 (5) |
Y1—O2v | 2.158 (5) | O3—Y1 | 2.146 (4) |
Y1—O2vii | 2.158 (5) | O3—Y2iii | 2.304 (3) |
Y1—O3 | 2.146 (4) | O3—Si1 | 1.515 (4) |
Y1—O3iv | 2.146 (4) | O3—Sc1 | 2.146 (4) |
Y1—O4ii | 2.184 (3) | O3—Sc2iii | 2.304 (3) |
Y1—O4vi | 2.184 (3) | O4—Y1x | 2.184 (3) |
Y1—Sc2i | 3.3416 (7) | O4—Y2 | 2.121 (4) |
Y1—Sc2ii | 3.4478 (2) | O4—Si1 | 1.700 (4) |
Y1—Sc2iii | 3.4478 (2) | O4—Sc1x | 2.184 (3) |
Y2—Y1viii | 3.3416 (7) | O4—Sc2 | 2.121 (4) |
Y2—Y1ix | 3.4478 (2) | Sc1—Y2i | 3.3416 (7) |
Y2—Y1x | 3.4478 (2) | Sc1—Y2ii | 3.4478 (2) |
Y2—Si1 | 3.426 (3) | Sc1—Y2iii | 3.4478 (2) |
Y2—Si1iv | 3.426 (3) | Sc1—O2v | 2.158 (5) |
Y2—Si1xi | 3.3921 (17) | Sc1—O2vii | 2.158 (5) |
Y2—Si1ix | 3.3642 (18) | Sc1—O3 | 2.146 (4) |
Y2—Si1xii | 3.3642 (18) | Sc1—O3iv | 2.146 (4) |
Y2—Si1xiii | 3.3921 (17) | Sc1—O4ii | 2.184 (3) |
Y2—O2xi | 2.163 (5) | Sc1—O4vi | 2.184 (3) |
Y2—O2xiii | 2.163 (5) | Sc1—Sc2i | 3.3416 (7) |
Y2—O3ix | 2.304 (3) | Sc1—Sc2ii | 3.4478 (2) |
Y2—O3xii | 2.304 (3) | Sc1—Sc2iii | 3.4478 (2) |
Y2—O4 | 2.121 (4) | Sc2—Y1viii | 3.3416 (7) |
Y2—O4iv | 2.121 (4) | Sc2—Y1ix | 3.4478 (2) |
Y2—Sc1viii | 3.3416 (7) | Sc2—Y1x | 3.4478 (2) |
Y2—Sc1ix | 3.4478 (2) | Sc2—O2xi | 2.163 (5) |
Y2—Sc1x | 3.4478 (2) | Sc2—O2xiii | 2.163 (5) |
Si1—Y1 | 3.375 (3) | Sc2—O3ix | 2.304 (3) |
Si1—Y1x | 3.3970 (18) | Sc2—O3xii | 2.304 (3) |
Si1—Y1xiv | 3.4246 (18) | Sc2—O4 | 2.121 (4) |
Si1—Y2 | 3.426 (3) | Sc2—O4iv | 2.121 (4) |
Si1—Y2iii | 3.3642 (18) | Sc2—Sc1viii | 3.3416 (7) |
Si1—Y2xv | 3.3921 (17) | Sc2—Sc1ix | 3.4478 (2) |
Si1—O1 | 1.6166 (8) | Sc2—Sc1x | 3.4478 (2) |
Si1—O2 | 1.6099 (12) | | |
| | | |
Y2i—Y1—Y2ii | 106.239 (12) | O3xii—Y2—O4iv | 117.63 (11) |
Y2i—Y1—Y2iii | 106.239 (12) | O3xii—Y2—Sc1viii | 80.05 (8) |
Y2i—Y1—O2v | 39.40 (10) | O4—Y2—O4iv | 107.5 (2) |
Y2i—Y1—O2vii | 39.40 (10) | O4—Y2—Sc1viii | 126.26 (10) |
Y2i—Y1—O3 | 129.40 (10) | O4iv—Y2—Sc1viii | 126.26 (10) |
Y2i—Y1—O3iv | 129.40 (10) | O1—Si1—O2 | 104.08 (7) |
Y2i—Y1—O4ii | 82.36 (8) | O1—Si1—O3 | 113.9 (2) |
Y2i—Y1—O4vi | 82.36 (8) | O1—Si1—O4 | 102.1 (2) |
Y2i—Y1—Sc2i | 0.0 | O2—Si1—O3 | 115.0 (3) |
Y2ii—Y1—Y2iii | 147.52 (2) | O2—Si1—O4 | 109.6 (3) |
Y2ii—Y1—O2v | 90.21 (6) | O3—Si1—O4 | 111.25 (7) |
Y2ii—Y1—O2vii | 115.37 (4) | Si1—O1—Si1xvi | 164.4 (3) |
Y2ii—Y1—O3 | 113.62 (9) | Y1xiv—O2—Y2xv | 101.31 (5) |
Y2ii—Y1—O3iv | 40.91 (9) | Y1xiv—O2—Si1 | 130.1 (4) |
Y2ii—Y1—O4ii | 36.15 (9) | Y1xiv—O2—Sc1xiv | 0.0 |
Y2ii—Y1—O4vi | 151.86 (10) | Y1xiv—O2—Sc2xv | 101.31 (5) |
Y2ii—Y1—Sc2i | 106.239 (12) | Y2xv—O2—Si1 | 127.5 (4) |
Y2iii—Y1—O2v | 115.37 (4) | Y2xv—O2—Sc1xiv | 101.31 (5) |
Y2iii—Y1—O2vii | 90.21 (6) | Y2xv—O2—Sc2xv | 0.0 |
Y2iii—Y1—O3 | 40.91 (9) | Si1—O2—Sc1xiv | 130.1 (4) |
Y2iii—Y1—O3iv | 113.62 (9) | Si1—O2—Sc2xv | 127.5 (4) |
Y2iii—Y1—O4ii | 151.86 (10) | Sc1xiv—O2—Sc2xv | 101.31 (5) |
Y2iii—Y1—O4vi | 36.15 (9) | Y1—O3—Y2iii | 101.49 (12) |
Y2iii—Y1—Sc2i | 106.239 (12) | Y1—O3—Si1 | 133.6 (2) |
O2v—Y1—O2vii | 78.8 (2) | Y1—O3—Sc1 | 0.0 |
O2v—Y1—O3 | 155.75 (10) | Y1—O3—Sc2iii | 101.49 (12) |
O2v—Y1—O3iv | 93.96 (15) | Y2iii—O3—Si1 | 122.1 (2) |
O2v—Y1—O4ii | 88.53 (10) | Y2iii—O3—Sc1 | 101.49 (12) |
O2v—Y1—O4vi | 79.65 (9) | Y2iii—O3—Sc2iii | 0.0 |
O2v—Y1—Sc2i | 39.40 (10) | Si1—O3—Sc1 | 133.6 (2) |
O2vii—Y1—O3 | 93.96 (15) | Si1—O3—Sc2iii | 122.1 (2) |
O2vii—Y1—O3iv | 155.75 (10) | Sc1—O3—Sc2iii | 101.49 (12) |
O2vii—Y1—O4ii | 79.65 (9) | Y1x—O4—Y2 | 106.44 (13) |
O2vii—Y1—O4vi | 88.53 (10) | Y1x—O4—Si1 | 121.54 (19) |
O2vii—Y1—Sc2i | 39.40 (10) | Y1x—O4—Sc1x | 0.0 |
O3—Y1—O3iv | 101.2 (2) | Y1x—O4—Sc2 | 106.44 (13) |
O3—Y1—O4ii | 113.14 (12) | Y2—O4—Si1 | 127.2 (2) |
O3—Y1—O4vi | 77.03 (12) | Y2—O4—Sc1x | 106.44 (13) |
O3—Y1—Sc2i | 129.40 (10) | Y2—O4—Sc2 | 0.0 |
O3iv—Y1—O4ii | 77.03 (12) | Si1—O4—Sc1x | 121.54 (19) |
O3iv—Y1—O4vi | 113.14 (12) | Si1—O4—Sc2 | 127.2 (2) |
O3iv—Y1—Sc2i | 129.40 (10) | Sc1x—O4—Sc2 | 106.44 (13) |
O4ii—Y1—O4vi | 164.73 (17) | Y2i—Sc1—O2v | 39.40 (10) |
O4ii—Y1—Sc2i | 82.36 (8) | Y2i—Sc1—O2vii | 39.40 (10) |
O4vi—Y1—Sc2i | 82.36 (8) | Y2i—Sc1—O3 | 129.40 (10) |
Y1viii—Y2—Y1ix | 106.239 (12) | Y2i—Sc1—O3iv | 129.40 (10) |
Y1viii—Y2—Y1x | 106.239 (12) | Y2i—Sc1—O4ii | 82.36 (8) |
Y1viii—Y2—O2xi | 39.29 (11) | Y2i—Sc1—O4vi | 82.36 (8) |
Y1viii—Y2—O2xiii | 39.29 (11) | O2v—Sc1—O2vii | 78.8 (2) |
Y1viii—Y2—O3ix | 80.05 (8) | O2v—Sc1—O3 | 155.75 (10) |
Y1viii—Y2—O3xii | 80.05 (8) | O2v—Sc1—O3iv | 93.96 (15) |
Y1viii—Y2—O4 | 126.26 (10) | O2v—Sc1—O4ii | 88.53 (10) |
Y1viii—Y2—O4iv | 126.26 (10) | O2v—Sc1—O4vi | 79.65 (9) |
Y1viii—Y2—Sc1viii | 0.0 | O2vii—Sc1—O3 | 93.96 (15) |
Y1ix—Y2—Y1x | 147.52 (2) | O2vii—Sc1—O3iv | 155.75 (10) |
Y1ix—Y2—O2xi | 90.25 (5) | O2vii—Sc1—O4ii | 79.65 (9) |
Y1ix—Y2—O2xiii | 115.37 (4) | O2vii—Sc1—O4vi | 88.53 (10) |
Y1ix—Y2—O3ix | 37.60 (9) | O3—Sc1—O3iv | 101.2 (2) |
Y1ix—Y2—O3xii | 152.74 (10) | O3—Sc1—O4ii | 113.14 (12) |
Y1ix—Y2—O4 | 117.62 (9) | O3—Sc1—O4vi | 77.03 (12) |
Y1ix—Y2—O4iv | 37.41 (9) | O3iv—Sc1—O4ii | 77.03 (12) |
Y1ix—Y2—Sc1viii | 106.239 (12) | O3iv—Sc1—O4vi | 113.14 (12) |
Y1x—Y2—O2xi | 115.37 (4) | O4ii—Sc1—O4vi | 164.73 (17) |
Y1x—Y2—O2xiii | 90.25 (5) | Y1viii—Sc2—O2xi | 39.29 (11) |
Y1x—Y2—O3ix | 152.74 (10) | Y1viii—Sc2—O2xiii | 39.29 (11) |
Y1x—Y2—O3xii | 37.60 (9) | Y1viii—Sc2—O3ix | 80.05 (8) |
Y1x—Y2—O4 | 37.41 (9) | Y1viii—Sc2—O3xii | 80.05 (8) |
Y1x—Y2—O4iv | 117.62 (9) | Y1viii—Sc2—O4 | 126.26 (10) |
Y1x—Y2—Sc1viii | 106.239 (12) | Y1viii—Sc2—O4iv | 126.26 (10) |
O2xi—Y2—O2xiii | 78.6 (2) | O2xi—Sc2—O2xiii | 78.6 (2) |
O2xi—Y2—O3ix | 86.60 (10) | O2xi—Sc2—O3ix | 86.60 (10) |
O2xi—Y2—O3xii | 77.99 (9) | O2xi—Sc2—O3xii | 77.99 (9) |
O2xi—Y2—O4 | 151.82 (9) | O2xi—Sc2—O4 | 151.82 (9) |
O2xi—Y2—O4iv | 91.95 (15) | O2xi—Sc2—O4iv | 91.95 (15) |
O2xi—Y2—Sc1viii | 39.29 (11) | O2xiii—Sc2—O3ix | 77.99 (9) |
O2xiii—Y2—O3ix | 77.99 (9) | O2xiii—Sc2—O3xii | 86.60 (10) |
O2xiii—Y2—O3xii | 86.60 (10) | O2xiii—Sc2—O4 | 91.95 (15) |
O2xiii—Y2—O4 | 91.95 (15) | O2xiii—Sc2—O4iv | 151.82 (9) |
O2xiii—Y2—O4iv | 151.82 (9) | O3ix—Sc2—O3xii | 160.10 (16) |
O2xiii—Y2—Sc1viii | 39.29 (11) | O3ix—Sc2—O4 | 117.63 (11) |
O3ix—Y2—O3xii | 160.10 (16) | O3ix—Sc2—O4iv | 74.97 (12) |
O3ix—Y2—O4 | 117.63 (11) | O3xii—Sc2—O4 | 74.97 (12) |
O3ix—Y2—O4iv | 74.97 (12) | O3xii—Sc2—O4iv | 117.63 (11) |
O3ix—Y2—Sc1viii | 80.05 (8) | O4—Sc2—O4iv | 107.5 (2) |
O3xii—Y2—O4 | 74.97 (12) | | |
Symmetry codes: (i) x, y+1, z; (ii) x−1/2, y+1/2, z; (iii) x+1/2, y+1/2, z; (iv) −x+1, y, −z; (v) x−1/2, y+1/2, z−1; (vi) −x+3/2, y+1/2, −z; (vii) −x+3/2, y+1/2, −z+1; (viii) x, y−1, z; (ix) x−1/2, y−1/2, z; (x) x+1/2, y−1/2, z; (xi) x−1/2, y−1/2, z−1; (xii) −x+3/2, y−1/2, −z; (xiii) −x+3/2, y−1/2, −z+1; (xiv) x+1/2, y−1/2, z+1; (xv) x+1/2, y+1/2, z+1; (xvi) −x+1, y, −z+1. |
Crystal data top
O7Sc1.00Si2Y1.00 | β = 102.0836 (3)° |
Mr = 302.03 | V = 267.97 (1) Å3 |
Monoclinic, C2 | Z = 2 |
a = 6.71363 (3) Å | ? radiation, λ = 0.413581 Å |
b = 8.72252 (5) Å | T = 295 K |
c = 4.67973 (3) Å | ?, ? × ? × ? mm |
Refinement top
Rp = ? | χ2 = NOT FOUND |
Rwp = ? | ? data points |
Rexp = ? | |
Crystal data top
O7Sc1.00Si2Y1.00 | β = 102.0836 (3)° |
Mr = 302.03 | V = 267.97 (1) Å3 |
Monoclinic, C2 | Z = 2 |
a = 6.71363 (3) Å | ? radiation, λ = 0.413581 Å |
b = 8.72252 (5) Å | T = 295 K |
c = 4.67973 (3) Å | ?, ? × ? × ? mm |
Refinement top
Rp = ? | χ2 = NOT FOUND |
Rwp = ? | ? data points |
Rexp = ? | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Y1 | 0.5 | 0.7696 | 0.0 | 0.0066 (6)* | 0.501 (6) |
Y2 | 0.5 | 0.15906 (5) | 0.0 | 0.0040 (6)* | 0.499 (6) |
Si1 | 0.72062 (7) | 0.4663 (4) | 0.41308 (9) | 0.00644 (11)* | |
O1 | 0.5 | 0.4871 (3) | 0.5 | 0.0130 (2)* | |
O2 | 0.88090 (14) | 0.4659 (7) | 0.71633 (18) | 0.0130 (2)* | |
O3 | 0.7534 (3) | 0.6204 (3) | 0.2227 (6) | 0.0130 (2)* | |
O4 | 0.7161 (3) | 0.3164 (3) | 0.2213 (6) | 0.0130 (2)* | |
Sc1 | 0.5 | 0.7696 | 0.0 | 0.0066 (6)* | 0.499 (6) |
Sc2 | 0.5 | 0.15906 (5) | 0.0 | 0.0040 (6)* | 0.501 (6) |
Geometric parameters (Å, º) top
Y1—Y2i | 3.3970 (5) | Si1—O3 | 1.653 (4) |
Y1—Y2ii | 3.4926 (1) | Si1—O4 | 1.583 (4) |
Y1—Y2iii | 3.4926 (1) | O1—Si1 | 1.6262 (6) |
Y1—Si1 | 3.425 (3) | O1—Si1xvi | 1.6262 (6) |
Y1—Si1iv | 3.425 (3) | O2—Y1xiv | 2.211 (5) |
Y1—Si1v | 3.4422 (17) | O2—Y2xv | 2.190 (5) |
Y1—Si1ii | 3.4230 (17) | O2—Si1 | 1.5914 (9) |
Y1—Si1vi | 3.4229 (17) | O2—Sc1xiv | 2.211 (5) |
Y1—Si1vii | 3.4422 (17) | O2—Sc2xv | 2.190 (5) |
Y1—O2v | 2.211 (5) | O3—Y1 | 2.221 (3) |
Y1—O2vii | 2.211 (5) | O3—Y2iii | 2.160 (2) |
Y1—O3 | 2.221 (3) | O3—Si1 | 1.653 (4) |
Y1—O3iv | 2.221 (3) | O3—Sc1 | 2.221 (3) |
Y1—O4ii | 2.3869 (19) | O3—Sc2iii | 2.160 (2) |
Y1—O4vi | 2.3869 (19) | O4—Y1x | 2.3869 (19) |
Y1—Sc2i | 3.3970 (5) | O4—Y2 | 2.105 (3) |
Y1—Sc2ii | 3.4926 (1) | O4—Si1 | 1.583 (4) |
Y1—Sc2iii | 3.4926 (1) | O4—Sc1x | 2.3869 (19) |
Y2—Y1viii | 3.3970 (5) | O4—Sc2 | 2.105 (3) |
Y2—Y1ix | 3.4926 (1) | Sc1—Y2i | 3.3970 (5) |
Y2—Y1x | 3.4926 (1) | Sc1—Y2ii | 3.4926 (1) |
Y2—Si1 | 3.452 (3) | Sc1—Y2iii | 3.4926 (1) |
Y2—Si1iv | 3.452 (3) | Sc1—O2v | 2.211 (5) |
Y2—Si1xi | 3.4252 (18) | Sc1—O2vii | 2.211 (5) |
Y2—Si1ix | 3.4059 (17) | Sc1—O3 | 2.221 (3) |
Y2—Si1xii | 3.4059 (17) | Sc1—O3iv | 2.221 (3) |
Y2—Si1xiii | 3.4252 (18) | Sc1—O4ii | 2.3869 (19) |
Y2—O2xi | 2.190 (5) | Sc1—O4vi | 2.3869 (19) |
Y2—O2xiii | 2.190 (5) | Sc1—Sc2i | 3.3970 (5) |
Y2—O3ix | 2.160 (2) | Sc1—Sc2ii | 3.4926 (1) |
Y2—O3xii | 2.160 (2) | Sc1—Sc2iii | 3.4926 (1) |
Y2—O4 | 2.105 (3) | Sc2—Y1viii | 3.3970 (5) |
Y2—O4iv | 2.105 (3) | Sc2—Y1ix | 3.4926 (1) |
Y2—Sc1viii | 3.3970 (5) | Sc2—Y1x | 3.4926 (1) |
Y2—Sc1ix | 3.4926 (1) | Sc2—O2xi | 2.190 (5) |
Y2—Sc1x | 3.4926 (1) | Sc2—O2xiii | 2.190 (5) |
Si1—Y1 | 3.425 (3) | Sc2—O3ix | 2.160 (2) |
Si1—Y1x | 3.4229 (17) | Sc2—O3xii | 2.160 (2) |
Si1—Y1xiv | 3.4422 (17) | Sc2—O4 | 2.105 (3) |
Si1—Y2 | 3.452 (3) | Sc2—O4iv | 2.105 (3) |
Si1—Y2iii | 3.4059 (17) | Sc2—Sc1viii | 3.3970 (5) |
Si1—Y2xv | 3.4252 (18) | Sc2—Sc1ix | 3.4926 (1) |
Si1—O1 | 1.6262 (6) | Sc2—Sc1x | 3.4926 (1) |
Si1—O2 | 1.5914 (9) | | |
| | | |
Y2i—Y1—Y2ii | 106.026 (7) | O3xii—Y2—O4iv | 112.54 (7) |
Y2i—Y1—Y2iii | 106.026 (7) | O3xii—Y2—Sc1viii | 81.02 (7) |
Y2i—Y1—O2v | 39.25 (11) | O4—Y2—O4iv | 98.64 (12) |
Y2i—Y1—O2vii | 39.25 (11) | O4—Y2—Sc1viii | 130.68 (6) |
Y2i—Y1—O3 | 125.87 (6) | O4iv—Y2—Sc1viii | 130.68 (6) |
Y2i—Y1—O3iv | 125.87 (6) | O1—Si1—O2 | 104.98 (5) |
Y2i—Y1—O4ii | 80.16 (6) | O1—Si1—O3 | 105.98 (18) |
Y2i—Y1—O4vi | 80.16 (6) | O1—Si1—O4 | 108.88 (16) |
Y2i—Y1—Sc2i | 0.0 | O2—Si1—O3 | 109.9 (3) |
Y2ii—Y1—Y2iii | 147.948 (14) | O2—Si1—O4 | 115.7 (3) |
Y2ii—Y1—O2v | 89.26 (5) | O3—Si1—O4 | 110.81 (5) |
Y2ii—Y1—O2vii | 116.14 (3) | Si1—O1—Si1xvi | 167.2 (3) |
Y2ii—Y1—O3 | 118.69 (6) | Y1xiv—O2—Y2xv | 101.04 (4) |
Y2ii—Y1—O3iv | 36.52 (6) | Y1xiv—O2—Si1 | 129.0 (4) |
Y2ii—Y1—O4ii | 36.15 (7) | Y1xiv—O2—Sc1xiv | 0.0 |
Y2ii—Y1—O4vi | 154.41 (6) | Y1xiv—O2—Sc2xv | 101.04 (4) |
Y2ii—Y1—Sc2i | 106.026 (7) | Y2xv—O2—Si1 | 129.2 (4) |
Y2iii—Y1—O2v | 116.14 (3) | Y2xv—O2—Sc1xiv | 101.04 (4) |
Y2iii—Y1—O2vii | 89.26 (5) | Y2xv—O2—Sc2xv | 0.0 |
Y2iii—Y1—O3 | 36.52 (6) | Si1—O2—Sc1xiv | 129.0 (4) |
Y2iii—Y1—O3iv | 118.69 (6) | Si1—O2—Sc2xv | 129.2 (4) |
Y2iii—Y1—O4ii | 154.41 (6) | Sc1xiv—O2—Sc2xv | 101.04 (4) |
Y2iii—Y1—O4vi | 36.15 (7) | Y1—O3—Y2iii | 105.75 (11) |
Y2iii—Y1—Sc2i | 106.026 (7) | Y1—O3—Si1 | 123.66 (11) |
O2v—Y1—O2vii | 78.5 (2) | Y1—O3—Sc1 | 0.0 |
O2v—Y1—O3 | 151.74 (7) | Y1—O3—Sc2iii | 105.75 (11) |
O2v—Y1—O3iv | 91.54 (12) | Y2iii—O3—Si1 | 126.10 (14) |
O2v—Y1—O4ii | 84.66 (6) | Y2iii—O3—Sc1 | 105.75 (11) |
O2v—Y1—O4vi | 80.12 (7) | Y2iii—O3—Sc2iii | 0.0 |
O2v—Y1—Sc2i | 39.25 (11) | Si1—O3—Sc1 | 123.66 (11) |
O2vii—Y1—O3 | 91.54 (12) | Si1—O3—Sc2iii | 126.10 (14) |
O2vii—Y1—O3iv | 151.74 (7) | Sc1—O3—Sc2iii | 105.75 (11) |
O2vii—Y1—O4ii | 80.12 (7) | Y1x—O4—Y2 | 101.88 (11) |
O2vii—Y1—O4vi | 84.66 (6) | Y1x—O4—Si1 | 117.72 (12) |
O2vii—Y1—Sc2i | 39.25 (11) | Y1x—O4—Sc1x | 0.0 |
O3—Y1—O3iv | 108.26 (12) | Y1x—O4—Sc2 | 101.88 (11) |
O3—Y1—O4ii | 119.95 (6) | Y2—O4—Si1 | 138.32 (12) |
O3—Y1—O4vi | 72.61 (6) | Y2—O4—Sc1x | 101.88 (11) |
O3—Y1—Sc2i | 125.87 (6) | Y2—O4—Sc2 | 0.0 |
O3iv—Y1—O4ii | 72.61 (6) | Si1—O4—Sc1x | 117.72 (12) |
O3iv—Y1—O4vi | 119.95 (6) | Si1—O4—Sc2 | 138.32 (12) |
O3iv—Y1—Sc2i | 125.87 (6) | Sc1x—O4—Sc2 | 101.88 (11) |
O4ii—Y1—O4vi | 160.31 (12) | Y2i—Sc1—O2v | 39.25 (11) |
O4ii—Y1—Sc2i | 80.16 (6) | Y2i—Sc1—O2vii | 39.25 (11) |
O4vi—Y1—Sc2i | 80.16 (6) | Y2i—Sc1—O3 | 125.87 (6) |
Y1viii—Y2—Y1ix | 106.026 (7) | Y2i—Sc1—O3iv | 125.87 (6) |
Y1viii—Y2—Y1x | 106.026 (7) | Y2i—Sc1—O4ii | 80.16 (6) |
Y1viii—Y2—O2xi | 39.71 (11) | Y2i—Sc1—O4vi | 80.16 (6) |
Y1viii—Y2—O2xiii | 39.71 (11) | O2v—Sc1—O2vii | 78.5 (2) |
Y1viii—Y2—O3ix | 81.02 (7) | O2v—Sc1—O3 | 151.74 (7) |
Y1viii—Y2—O3xii | 81.02 (7) | O2v—Sc1—O3iv | 91.54 (12) |
Y1viii—Y2—O4 | 130.68 (6) | O2v—Sc1—O4ii | 84.66 (6) |
Y1viii—Y2—O4iv | 130.68 (6) | O2v—Sc1—O4vi | 80.12 (7) |
Y1viii—Y2—Sc1viii | 0.0 | O2vii—Sc1—O3 | 91.54 (12) |
Y1ix—Y2—Y1x | 147.948 (14) | O2vii—Sc1—O3iv | 151.74 (7) |
Y1ix—Y2—O2xi | 89.05 (5) | O2vii—Sc1—O4ii | 80.12 (7) |
Y1ix—Y2—O2xiii | 116.19 (3) | O2vii—Sc1—O4vi | 84.66 (6) |
Y1ix—Y2—O3ix | 37.73 (7) | O3—Sc1—O3iv | 108.26 (12) |
Y1ix—Y2—O3xii | 151.29 (7) | O3—Sc1—O4ii | 119.95 (6) |
Y1ix—Y2—O4 | 112.55 (6) | O3—Sc1—O4vi | 72.61 (6) |
Y1ix—Y2—O4iv | 41.97 (6) | O3iv—Sc1—O4ii | 72.61 (6) |
Y1ix—Y2—Sc1viii | 106.026 (7) | O3iv—Sc1—O4vi | 119.95 (6) |
Y1x—Y2—O2xi | 116.19 (3) | O4ii—Sc1—O4vi | 160.31 (12) |
Y1x—Y2—O2xiii | 89.05 (5) | Y1viii—Sc2—O2xi | 39.71 (11) |
Y1x—Y2—O3ix | 151.29 (7) | Y1viii—Sc2—O2xiii | 39.71 (11) |
Y1x—Y2—O3xii | 37.73 (7) | Y1viii—Sc2—O3ix | 81.02 (7) |
Y1x—Y2—O4 | 41.97 (6) | Y1viii—Sc2—O3xii | 81.02 (7) |
Y1x—Y2—O4iv | 112.55 (6) | Y1viii—Sc2—O4 | 130.68 (6) |
Y1x—Y2—Sc1viii | 106.026 (7) | Y1viii—Sc2—O4iv | 130.68 (6) |
O2xi—Y2—O2xiii | 79.4 (2) | O2xi—Sc2—O2xiii | 79.4 (2) |
O2xi—Y2—O3ix | 87.31 (6) | O2xi—Sc2—O3ix | 87.31 (6) |
O2xi—Y2—O3xii | 78.86 (7) | O2xi—Sc2—O3xii | 78.86 (7) |
O2xi—Y2—O4 | 157.86 (7) | O2xi—Sc2—O4 | 157.86 (7) |
O2xi—Y2—O4iv | 94.39 (12) | O2xi—Sc2—O4iv | 94.39 (12) |
O2xi—Y2—Sc1viii | 39.71 (11) | O2xiii—Sc2—O3ix | 78.86 (7) |
O2xiii—Y2—O3ix | 78.86 (7) | O2xiii—Sc2—O3xii | 87.31 (6) |
O2xiii—Y2—O3xii | 87.31 (6) | O2xiii—Sc2—O4 | 94.39 (12) |
O2xiii—Y2—O4 | 94.39 (12) | O2xiii—Sc2—O4iv | 157.86 (7) |
O2xiii—Y2—O4iv | 157.86 (7) | O3ix—Sc2—O3xii | 162.04 (14) |
O2xiii—Y2—Sc1viii | 39.71 (11) | O3ix—Sc2—O4 | 112.54 (7) |
O3ix—Y2—O3xii | 162.04 (14) | O3ix—Sc2—O4iv | 79.63 (7) |
O3ix—Y2—O4 | 112.54 (7) | O3xii—Sc2—O4 | 79.63 (7) |
O3ix—Y2—O4iv | 79.63 (7) | O3xii—Sc2—O4iv | 112.54 (7) |
O3ix—Y2—Sc1viii | 81.02 (7) | O4—Sc2—O4iv | 98.64 (12) |
O3xii—Y2—O4 | 79.63 (7) | | |
Symmetry codes: (i) x, y+1, z; (ii) x−1/2, y+1/2, z; (iii) x+1/2, y+1/2, z; (iv) −x+1, y, −z; (v) x−1/2, y+1/2, z−1; (vi) −x+3/2, y+1/2, −z; (vii) −x+3/2, y+1/2, −z+1; (viii) x, y−1, z; (ix) x−1/2, y−1/2, z; (x) x+1/2, y−1/2, z; (xi) x−1/2, y−1/2, z−1; (xii) −x+3/2, y−1/2, −z; (xiii) −x+3/2, y−1/2, −z+1; (xiv) x+1/2, y−1/2, z+1; (xv) x+1/2, y+1/2, z+1; (xvi) −x+1, y, −z+1. |
Crystal data top
O7Sc0.50Si2Y1.50 | β = 101.8540 (6)° |
Mr = 324.00 | V = 276.93 (1) Å3 |
Monoclinic, C2 | Z = 2 |
a = 6.80085 (7) Å | ? radiation, λ = 0.413581 Å |
b = 8.85057 (9) Å | T = 295 K |
c = 4.70109 (4) Å | ?, ? × ? × ? mm |
Refinement top
Rp = ? | χ2 = NOT FOUND |
Rwp = ? | ? data points |
Rexp = ? | |
Crystal data top
O7Sc0.50Si2Y1.50 | β = 101.8540 (6)° |
Mr = 324.00 | V = 276.93 (1) Å3 |
Monoclinic, C2 | Z = 2 |
a = 6.80085 (7) Å | ? radiation, λ = 0.413581 Å |
b = 8.85057 (9) Å | T = 295 K |
c = 4.70109 (4) Å | ?, ? × ? × ? mm |
Refinement top
Rp = ? | χ2 = NOT FOUND |
Rwp = ? | ? data points |
Rexp = ? | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Y1 | 0.5 | 0.82444 | 0.0 | 0.0067 (10)* | 0.714 (10) |
Y2 | 0.5 | 0.21432 (8) | 0.0 | 0.0037 (9)* | 0.786 (10) |
Si1 | 0.72039 (12) | 0.5223 (10) | 0.41442 (16) | 0.0053 (3)* | |
O1 | 0.5 | 0.5005 (6) | 0.5 | 0.0121 (4)* | |
O2 | 0.8726 (3) | 0.519 (2) | 0.7094 (3) | 0.0121 (4)* | |
O3 | 0.7477 (8) | 0.6717 (8) | 0.2279 (15) | 0.0121 (4)* | |
O4 | 0.7222 (8) | 0.3714 (8) | 0.2204 (15) | 0.0121 (4)* | |
Sc1 | 0.5 | 0.82444 | 0.0 | 0.0067 (10)* | 0.286 (10) |
Sc2 | 0.5 | 0.21432 (8) | 0.0 | 0.0037 (9)* | 0.214 (10) |
Geometric parameters (Å, º) top
Y1—Y2i | 3.4507 (7) | Si1—O3 | 1.618 (9) |
Y1—Y2ii | 3.5373 (2) | Si1—O4 | 1.619 (10) |
Y1—Y2iii | 3.5373 (2) | O1—Si1 | 1.6412 (14) |
Y1—Si1 | 3.463 (7) | O1—Si1xvi | 1.6412 (14) |
Y1—Si1iv | 3.463 (7) | O2—Y1xiv | 2.254 (14) |
Y1—Si1v | 3.480 (5) | O2—Y2xv | 2.266 (15) |
Y1—Si1ii | 3.464 (5) | O2—Si1 | 1.5511 (16) |
Y1—Si1vi | 3.464 (5) | O2—Sc1xiv | 2.254 (14) |
Y1—Si1vii | 3.480 (5) | O2—Sc2xv | 2.266 (15) |
Y1—O2v | 2.254 (14) | O3—Y1 | 2.252 (7) |
Y1—O2vii | 2.254 (14) | O3—Y2iii | 2.234 (6) |
Y1—O3 | 2.252 (7) | O3—Si1 | 1.618 (9) |
Y1—O3iv | 2.252 (7) | O3—Sc1 | 2.252 (7) |
Y1—O4ii | 2.371 (6) | O3—Sc2iii | 2.234 (6) |
Y1—O4vi | 2.371 (6) | O4—Y1x | 2.371 (6) |
Y1—Sc2i | 3.4507 (7) | O4—Y2 | 2.155 (7) |
Y1—Sc2ii | 3.5373 (2) | O4—Si1 | 1.619 (10) |
Y1—Sc2iii | 3.5373 (2) | O4—Sc1x | 2.371 (6) |
Y2—Y1viii | 3.4507 (7) | O4—Sc2 | 2.155 (7) |
Y2—Y1ix | 3.5373 (2) | Sc1—Y2i | 3.4507 (7) |
Y2—Y1x | 3.5373 (2) | Sc1—Y2ii | 3.5373 (2) |
Y2—Si1 | 3.503 (7) | Sc1—Y2iii | 3.5373 (2) |
Y2—Si1iv | 3.503 (7) | Sc1—O2v | 2.254 (14) |
Y2—Si1xi | 3.454 (5) | Sc1—O2vii | 2.254 (14) |
Y2—Si1ix | 3.438 (5) | Sc1—O3 | 2.252 (7) |
Y2—Si1xii | 3.438 (5) | Sc1—O3iv | 2.252 (7) |
Y2—Si1xiii | 3.454 (5) | Sc1—O4ii | 2.371 (6) |
Y2—O2xi | 2.266 (15) | Sc1—O4vi | 2.371 (6) |
Y2—O2xiii | 2.266 (15) | Sc1—Sc2i | 3.4507 (7) |
Y2—O3ix | 2.234 (6) | Sc1—Sc2ii | 3.5373 (2) |
Y2—O3xii | 2.234 (6) | Sc1—Sc2iii | 3.5373 (2) |
Y2—O4 | 2.155 (7) | Sc2—Y1viii | 3.4507 (7) |
Y2—O4iv | 2.155 (7) | Sc2—Y1ix | 3.5373 (2) |
Y2—Sc1viii | 3.4507 (7) | Sc2—Y1x | 3.5373 (2) |
Y2—Sc1ix | 3.5373 (2) | Sc2—O2xi | 2.266 (15) |
Y2—Sc1x | 3.5373 (2) | Sc2—O2xiii | 2.266 (15) |
Si1—Y1 | 3.463 (7) | Sc2—O3ix | 2.234 (6) |
Si1—Y1x | 3.464 (5) | Sc2—O3xii | 2.234 (6) |
Si1—Y1xiv | 3.480 (5) | Sc2—O4 | 2.155 (7) |
Si1—Y2 | 3.503 (7) | Sc2—O4iv | 2.155 (7) |
Si1—Y2iii | 3.438 (5) | Sc2—Sc1viii | 3.4507 (7) |
Si1—Y2xv | 3.454 (5) | Sc2—Sc1ix | 3.5373 (2) |
Si1—O1 | 1.6412 (14) | Sc2—Sc1x | 3.5373 (2) |
Si1—O2 | 1.5511 (16) | | |
| | | |
Y2i—Y1—Y2ii | 105.993 (11) | O3xii—Y2—O4iv | 114.22 (18) |
Y2i—Y1—Y2iii | 105.993 (11) | O4—Y2—O4iv | 99.7 (3) |
Y2i—Y1—O2v | 40.4 (3) | O1—Si1—O2 | 104.68 (13) |
Y2i—Y1—O2vii | 40.4 (3) | O1—Si1—O3 | 116.2 (4) |
Y2i—Y1—O3 | 126.90 (14) | O1—Si1—O4 | 98.8 (4) |
Y2i—Y1—O3iv | 126.90 (14) | O2—Si1—O3 | 111.9 (7) |
Y2i—Y1—O4ii | 79.91 (18) | O2—Si1—O4 | 113.9 (8) |
Y2i—Y1—O4vi | 79.91 (18) | O3—Si1—O4 | 110.71 (9) |
Y2ii—Y1—Y2iii | 148.01 (2) | Si1—O1—Si1xvi | 166.4 (7) |
Y2ii—Y1—O2v | 87.71 (16) | Y1xiv—O2—Y2xv | 99.54 (6) |
Y2ii—Y1—O2vii | 117.38 (6) | Y1xiv—O2—Si1 | 131.4 (11) |
Y2ii—Y1—O3 | 117.36 (16) | Y1xiv—O2—Sc1xiv | 0.0 |
Y2ii—Y1—O3iv | 37.77 (17) | Y1xiv—O2—Sc2xv | 99.54 (6) |
Y2ii—Y1—O4ii | 36.47 (19) | Y2xv—O2—Si1 | 128.7 (10) |
Y2ii—Y1—O4vi | 154.26 (15) | Y2xv—O2—Sc1xiv | 99.54 (6) |
Y2iii—Y1—O2v | 117.38 (6) | Y2xv—O2—Sc2xv | 0.0 |
Y2iii—Y1—O2vii | 87.71 (16) | Si1—O2—Sc1xiv | 131.4 (11) |
Y2iii—Y1—O3 | 37.77 (17) | Si1—O2—Sc2xv | 128.7 (10) |
Y2iii—Y1—O3iv | 117.36 (16) | Sc1xiv—O2—Sc2xv | 99.54 (6) |
Y2iii—Y1—O4ii | 154.26 (15) | Y1—O3—Y2iii | 104.1 (3) |
Y2iii—Y1—O4vi | 36.47 (19) | Y1—O3—Si1 | 126.2 (3) |
O2v—Y1—O2vii | 80.7 (6) | Y1—O3—Sc1 | 0.0 |
O2v—Y1—O3 | 154.5 (2) | Y1—O3—Sc2iii | 104.1 (3) |
O2v—Y1—O3iv | 90.7 (3) | Y2iii—O3—Si1 | 125.7 (4) |
O2v—Y1—O4ii | 83.66 (16) | Y2iii—O3—Sc1 | 104.1 (3) |
O2v—Y1—O4vi | 81.0 (2) | Y2iii—O3—Sc2iii | 0.0 |
O2vii—Y1—O3 | 90.7 (3) | Si1—O3—Sc1 | 126.2 (3) |
O2vii—Y1—O3iv | 154.5 (2) | Si1—O3—Sc2iii | 125.7 (4) |
O2vii—Y1—O4ii | 81.0 (2) | Sc1—O3—Sc2iii | 104.1 (3) |
O2vii—Y1—O4vi | 83.66 (16) | Y1x—O4—Y2 | 102.7 (3) |
O3—Y1—O3iv | 106.2 (3) | Y1x—O4—Si1 | 119.3 (3) |
O3—Y1—O4ii | 118.86 (17) | Y1x—O4—Sc1x | 0.0 |
O3—Y1—O4vi | 74.20 (18) | Y1x—O4—Sc2 | 102.7 (3) |
O3iv—Y1—O4ii | 74.20 (18) | Y2—O4—Si1 | 135.8 (3) |
O3iv—Y1—O4vi | 118.86 (17) | Y2—O4—Sc1x | 102.7 (3) |
O4ii—Y1—O4vi | 159.8 (4) | Y2—O4—Sc2 | 0.0 |
Y1viii—Y2—Y1ix | 105.993 (11) | Si1—O4—Sc1x | 119.3 (3) |
Y1viii—Y2—Y1x | 105.993 (11) | Si1—O4—Sc2 | 135.8 (3) |
Y1viii—Y2—O2xi | 40.1 (3) | Sc1x—O4—Sc2 | 102.7 (3) |
Y1viii—Y2—O2xiii | 40.1 (3) | O2v—Sc1—O2vii | 80.7 (6) |
Y1viii—Y2—O3ix | 80.27 (18) | O2v—Sc1—O3 | 154.5 (2) |
Y1viii—Y2—O3xii | 80.27 (18) | O2v—Sc1—O3iv | 90.7 (3) |
Y1viii—Y2—O4 | 130.16 (15) | O2v—Sc1—O4ii | 83.66 (16) |
Y1viii—Y2—O4iv | 130.16 (15) | O2v—Sc1—O4vi | 81.0 (2) |
Y1ix—Y2—Y1x | 148.01 (2) | O2vii—Sc1—O3 | 90.7 (3) |
Y1ix—Y2—O2xi | 87.83 (14) | O2vii—Sc1—O3iv | 154.5 (2) |
Y1ix—Y2—O2xiii | 117.35 (5) | O2vii—Sc1—O4ii | 81.0 (2) |
Y1ix—Y2—O3ix | 38.1 (2) | O2vii—Sc1—O4vi | 83.66 (16) |
Y1ix—Y2—O3xii | 151.60 (15) | O3—Sc1—O3iv | 106.2 (3) |
Y1ix—Y2—O4 | 113.66 (17) | O3—Sc1—O4ii | 118.86 (17) |
Y1ix—Y2—O4iv | 40.82 (18) | O3—Sc1—O4vi | 74.20 (18) |
Y1x—Y2—O2xi | 117.35 (5) | O3iv—Sc1—O4ii | 74.20 (18) |
Y1x—Y2—O2xiii | 87.83 (14) | O3iv—Sc1—O4vi | 118.86 (17) |
Y1x—Y2—O3ix | 151.60 (15) | O4ii—Sc1—O4vi | 159.8 (4) |
Y1x—Y2—O3xii | 38.1 (2) | O2xi—Sc2—O2xiii | 80.2 (6) |
Y1x—Y2—O4 | 40.82 (18) | O2xi—Sc2—O3ix | 85.61 (16) |
Y1x—Y2—O4iv | 113.66 (17) | O2xi—Sc2—O3xii | 79.5 (2) |
O2xi—Y2—O2xiii | 80.2 (6) | O2xi—Sc2—O4 | 157.91 (19) |
O2xi—Y2—O3ix | 85.61 (16) | O2xi—Sc2—O4iv | 93.4 (3) |
O2xi—Y2—O3xii | 79.5 (2) | O2xiii—Sc2—O3ix | 79.5 (2) |
O2xi—Y2—O4 | 157.91 (19) | O2xiii—Sc2—O3xii | 85.61 (16) |
O2xi—Y2—O4iv | 93.4 (3) | O2xiii—Sc2—O4 | 93.4 (3) |
O2xiii—Y2—O3ix | 79.5 (2) | O2xiii—Sc2—O4iv | 157.91 (19) |
O2xiii—Y2—O3xii | 85.61 (16) | O3ix—Sc2—O3xii | 160.5 (4) |
O2xiii—Y2—O4 | 93.4 (3) | O3ix—Sc2—O4 | 114.22 (18) |
O2xiii—Y2—O4iv | 157.91 (19) | O3ix—Sc2—O4iv | 78.92 (19) |
O3ix—Y2—O3xii | 160.5 (4) | O3xii—Sc2—O4 | 78.92 (19) |
O3ix—Y2—O4 | 114.22 (18) | O3xii—Sc2—O4iv | 114.22 (18) |
O3ix—Y2—O4iv | 78.92 (19) | O4—Sc2—O4iv | 99.7 (3) |
O3xii—Y2—O4 | 78.92 (19) | | |
Symmetry codes: (i) x, y+1, z; (ii) x−1/2, y+1/2, z; (iii) x+1/2, y+1/2, z; (iv) −x+1, y, −z; (v) x−1/2, y+1/2, z−1; (vi) −x+3/2, y+1/2, −z; (vii) −x+3/2, y+1/2, −z+1; (viii) x, y−1, z; (ix) x−1/2, y−1/2, z; (x) x+1/2, y−1/2, z; (xi) x−1/2, y−1/2, z−1; (xii) −x+3/2, y−1/2, −z; (xiii) −x+3/2, y−1/2, −z+1; (xiv) x+1/2, y−1/2, 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 | ? | ? | O7Sc1.50Si2Y0.50 | O7Sc1.00Si2Y1.00 |
Mr | ? | ? | 280.05 | 302.03 |
Crystal system, space group | ?, ? | ?, ? | Monoclinic, C2 | Monoclinic, C2 |
Temperature (K) | ? | ? | 295 | 295 |
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), 90 | 90, 102.0836 (3), 90 |
V (Å3) | ? | ? | 260.33 (1) | 267.97 (1) |
Z | ? | ? | 2 | 2 |
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 fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = ? | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 6.502 | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 6.502 | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND |
No. of data points | ? | ? | ? | ? |
No. of parameters | ? | 84 | 84 | ? |
No. of restraints | ? | 0 | 0 | ? |
| (Y15Sc5Si2O7) |
Crystal data |
Chemical formula | O7Sc0.50Si2Y1.50 |
Mr | 324.00 |
Crystal system, space group | Monoclinic, 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 |
V (Å3) | 276.93 (1) |
Z | 2 |
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 fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND |
No. of data points | ? |
No. of parameters | ? |
No. of restraints | ? |