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The crystal structure of monoclinic Lu2SiO5 (LSO) crystals, grown by the Czochralski method, was determined at room temperature by X-ray diffraction. The unit-cell parameters are a = 10.2550 (2), b = 6.6465 (2), c = 12.3626 (4) Å, β = 102.422 (1)° in space group I2/a. The linear thermal expansion tensor was determined along the a, b, c and c* directions over the temperature range from 303.15 to 768.15 K, and the principal coefficients of the thermal expansion tensor are found to be αI = −1.0235 × 10−6 K, αII = 4.9119 × 10−6 K and αIII = 10.1105 × 10−6 K. The temperature dependence of the cell volume and monoclinic angle were also evaluated. In addition, the specific heat and the thermal diffusivity were measured over the temperature ranges from 293.15 to 673.15 K and from 303.15 to 572.45 K, respectively. As a result, the anisotropic thermal conductivity could be calculated and is reported for the first time, to the best of the authors' knowledge. The specific heat capacity of LSO is 139.54 J mol−1 K−1, and the principal components of the thermal conductivity are kI = 2.26 W m−1 K−1, kII = 3.14 W m−1 K−1 and kII = 3.67 W m−1 K−1 at 303.15 K. A new structure model was proposed to better understand the relationships between the crystal structure and anisotropic thermal properties. In comparison with other laser matrix crystals, it is found that LSO possesses relatively large anisotropic thermal properties, and owing to its small heat capacity it has a moderate thermal conductivity, which is similar to those of the tungstates but lower than those of the vanadates.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889809004269/ko5080sup1.cif
Contains datablocks global, LSO

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0021889809004269/ko5080LSOsup2.hkl
Contains datablock LSO

Computing details top

Data collection: APEX2 Software Suite (Bruker,2005); cell refinement: APEX2 Software Suite (Bruker,2005); data reduction: APEX2 Software Suite (Bruker,2005); program(s) used to solve structure: SIR97 (Altomare,1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: WinGX (Farrugia,1999).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
(LSO) top
Crystal data top
Lu2O5SiF(000) = 1568
Mr = 458.03Dx = 7.394 Mg m3
Monoclinic, I2/aMo Kα radiation, λ = 0.71073 Å
a = 10.2550 (2) ÅCell parameters from 3016 reflections
b = 6.6465 (2) Åθ = 2.4–34.8°
c = 12.3626 (4) ŵ = 47.90 mm1
β = 102.422 (1)°T = 293 K
V = 822.91 (4) Å3Prism, colourless
Z = 80.14 × 0.12 × 0.05 mm
Data collection top
Bruker APEX2 CCD area-detector
diffractometer
1731 independent reflections
Radiation source: fine-focus sealed tube1650 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 35.0°, θmin = 3.4°
Absorption correction: numerical
APEX2 Software Suite (Bruker,2005)
h = 1216
Tmin = 0.060, Tmax = 0.212k = 810
4061 measured reflectionsl = 1918
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030 w = 1/[σ2(Fo2) + (0.033P)2 + 14.9602P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.072(Δ/σ)max = 0.001
S = 1.17Δρmax = 3.92 e Å3
1731 reflectionsΔρmin = 2.12 e Å3
74 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00515 (16)
Crystal data top
Lu2O5SiV = 822.91 (4) Å3
Mr = 458.03Z = 8
Monoclinic, I2/aMo Kα radiation
a = 10.2550 (2) ŵ = 47.90 mm1
b = 6.6465 (2) ÅT = 293 K
c = 12.3626 (4) Å0.14 × 0.12 × 0.05 mm
β = 102.422 (1)°
Data collection top
Bruker APEX2 CCD area-detector
diffractometer
1731 independent reflections
Absorption correction: numerical
APEX2 Software Suite (Bruker,2005)
1650 reflections with I > 2σ(I)
Tmin = 0.060, Tmax = 0.212Rint = 0.029
4061 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0300 restraints
wR(F2) = 0.072 w = 1/[σ2(Fo2) + (0.033P)2 + 14.9602P]
where P = (Fo2 + 2Fc2)/3
S = 1.17Δρmax = 3.92 e Å3
1731 reflectionsΔρmin = 2.12 e Å3
74 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Lu10.69550 (2)0.37736 (4)0.35906 (2)0.00707 (9)
Lu20.92962 (2)0.74393 (4)0.46264 (2)0.00744 (9)
O10.4738 (5)0.3513 (8)0.2985 (4)0.0105 (8)
O60.7038 (5)0.7109 (8)0.3794 (4)0.0101 (8)
O30.7356 (5)0.0713 (8)0.2980 (4)0.0103 (8)
O50.8795 (5)0.4032 (7)0.4822 (4)0.0074 (7)
O71.0494 (5)1.0051 (8)0.4115 (4)0.0108 (8)
Si10.37528 (17)0.4083 (3)0.18224 (14)0.0060 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Lu10.00594 (12)0.00740 (14)0.00787 (12)0.00015 (8)0.00148 (8)0.00105 (7)
Lu20.00595 (13)0.00740 (14)0.00900 (13)0.00026 (8)0.00166 (8)0.00068 (8)
O10.0101 (19)0.012 (2)0.0096 (18)0.0010 (16)0.0015 (15)0.0006 (15)
O60.0069 (18)0.012 (2)0.0101 (18)0.0000 (16)0.0008 (14)0.0019 (16)
O30.0092 (19)0.011 (2)0.0111 (18)0.0023 (16)0.0035 (15)0.0002 (16)
O50.0070 (17)0.0064 (19)0.0088 (16)0.0007 (14)0.0014 (14)0.0013 (14)
O70.015 (2)0.011 (2)0.0088 (17)0.0053 (17)0.0066 (15)0.0034 (16)
Si10.0062 (6)0.0052 (7)0.0067 (6)0.0007 (5)0.0015 (5)0.0009 (5)
Geometric parameters (Å, º) top
Lu1—O52.161 (5)Lu2—Si1viii3.0863 (16)
Lu1—O62.231 (5)Lu2—Lu1vii3.3505 (3)
Lu1—O3i2.231 (4)Lu2—Lu2v3.5885 (5)
Lu1—O32.238 (5)Lu2—Lu1ii3.6957 (4)
Lu1—O12.242 (5)O1—Si11.614 (5)
Lu1—O5ii2.263 (4)O1—Lu2iv2.262 (5)
Lu1—Si1iii3.2166 (18)O6—Si1ix1.641 (5)
Lu1—Lu2iv3.3505 (3)O6—Lu2ii2.623 (5)
Lu1—Lu1ii3.4231 (5)O3—Si1iii1.626 (5)
Lu1—Lu23.4667 (4)O3—Lu1i2.231 (4)
Lu1—Lu1i3.5614 (5)O5—Lu2v2.163 (5)
Lu1—Lu2ii3.6957 (4)O5—Lu1ii2.263 (4)
Lu2—O5v2.163 (5)O7—Si1x1.630 (5)
Lu2—O7vi2.260 (5)O7—Lu2vi2.260 (5)
Lu2—O1vii2.262 (5)Si1—O3ix1.626 (5)
Lu2—O72.293 (5)Si1—O7x1.630 (5)
Lu2—O62.334 (5)Si1—O6iii1.641 (5)
Lu2—O52.346 (5)Si1—Lu2xi3.0863 (16)
Lu2—O6ii2.623 (5)Si1—Lu1ix3.2166 (18)
O5—Lu1—O680.51 (17)O7—Lu2—O6ii131.66 (16)
O5—Lu1—O3i102.05 (18)O6—Lu2—O6ii72.13 (18)
O6—Lu1—O3i86.26 (18)O5—Lu2—O6ii71.44 (16)
O5—Lu1—O396.54 (17)O5v—Lu2—Si1viii101.83 (12)
O6—Lu1—O3159.38 (17)O7vi—Lu2—Si1viii30.84 (12)
O3i—Lu1—O374.3 (2)O1vii—Lu2—Si1viii175.43 (13)
O5—Lu1—O1155.54 (17)O7—Lu2—Si1viii100.57 (11)
O6—Lu1—O197.23 (18)O6—Lu2—Si1viii94.08 (13)
O3i—Lu1—O1102.09 (17)O5—Lu2—Si1viii99.56 (11)
O3—Lu1—O193.66 (18)O6ii—Lu2—Si1viii32.13 (12)
O5—Lu1—O5ii77.95 (18)O5v—Lu2—Lu1vii41.94 (12)
O6—Lu1—O5ii80.70 (17)O7vi—Lu2—Lu1vii118.43 (12)
O3i—Lu1—O5ii166.79 (19)O1vii—Lu2—Lu1vii41.72 (13)
O3—Lu1—O5ii118.86 (16)O7—Lu2—Lu1vii63.16 (12)
O1—Lu1—O5ii77.65 (17)O6—Lu2—Lu1vii128.39 (12)
O5—Lu1—Si1iii108.78 (13)O5—Lu2—Lu1vii91.23 (11)
O6—Lu1—Si1iii169.39 (13)O6ii—Lu2—Lu1vii149.53 (11)
O3i—Lu1—Si1iii96.49 (13)Si1viii—Lu2—Lu1vii137.49 (3)
O3—Lu1—Si1iii28.02 (12)O5v—Lu2—Lu1107.85 (13)
O1—Lu1—Si1iii72.19 (14)O7vi—Lu2—Lu1136.80 (12)
O5ii—Lu1—Si1iii95.98 (12)O1vii—Lu2—Lu174.24 (13)
O5—Lu1—Lu2iv114.14 (12)O7—Lu2—Lu1143.12 (11)
O6—Lu1—Lu2iv102.14 (12)O6—Lu2—Lu139.49 (13)
O3i—Lu1—Lu2iv143.67 (13)O5—Lu2—Lu137.81 (11)
O3—Lu1—Lu2iv97.69 (12)O6ii—Lu2—Lu177.61 (11)
O1—Lu1—Lu2iv42.17 (12)Si1viii—Lu2—Lu1109.39 (3)
O5ii—Lu1—Lu2iv39.70 (12)Lu1vii—Lu2—Lu1104.218 (8)
Si1iii—Lu1—Lu2iv69.70 (3)O5v—Lu2—Lu2v39.07 (12)
O5—Lu1—Lu1ii40.41 (12)O7vi—Lu2—Lu2v121.08 (13)
O6—Lu1—Lu1ii83.62 (12)O1vii—Lu2—Lu2v80.28 (13)
O3i—Lu1—Lu1ii142.27 (13)O7—Lu2—Lu2v123.06 (13)
O3—Lu1—Lu1ii107.44 (12)O6—Lu2—Lu2v109.55 (13)
O1—Lu1—Lu1ii115.18 (12)O5—Lu2—Lu2v35.53 (11)
O5ii—Lu1—Lu1ii38.25 (12)O6ii—Lu2—Lu2v88.75 (12)
Si1iii—Lu1—Lu1ii100.06 (3)Si1viii—Lu2—Lu2v103.43 (3)
Lu2iv—Lu1—Lu1ii74.057 (9)Lu1vii—Lu2—Lu2v64.255 (8)
O5—Lu1—Lu241.71 (12)Lu1—Lu2—Lu2v70.628 (9)
O6—Lu1—Lu241.70 (12)O5v—Lu2—Lu1ii85.44 (12)
O3i—Lu1—Lu283.69 (13)O7vi—Lu2—Lu1ii94.00 (11)
O3—Lu1—Lu2126.90 (12)O1vii—Lu2—Lu1ii120.85 (13)
O1—Lu1—Lu2138.56 (13)O7—Lu2—Lu1ii159.89 (11)
O5ii—Lu1—Lu287.92 (12)O6—Lu2—Lu1ii76.23 (12)
Si1iii—Lu1—Lu2148.70 (3)O5—Lu2—Lu1ii35.94 (11)
Lu2iv—Lu1—Lu2125.719 (10)O6ii—Lu2—Lu1ii36.62 (12)
Lu1ii—Lu1—Lu264.874 (7)Si1viii—Lu2—Lu1ii63.72 (3)
O5—Lu1—Lu1i101.67 (12)Lu1vii—Lu2—Lu1ii119.001 (8)
O6—Lu1—Lu1i123.18 (12)Lu1—Lu2—Lu1ii56.992 (9)
O3i—Lu1—Lu1i37.24 (13)Lu2v—Lu2—Lu1ii54.746 (8)
O3—Lu1—Lu1i37.10 (12)Si1—O1—Lu1132.4 (3)
O1—Lu1—Lu1i99.87 (12)Si1—O1—Lu2iv131.1 (3)
O5ii—Lu1—Lu1i155.96 (12)Lu1—O1—Lu2iv96.11 (19)
Si1iii—Lu1—Lu1i61.05 (3)Si1ix—O6—Lu1137.6 (3)
Lu2iv—Lu1—Lu1i126.070 (12)Si1ix—O6—Lu2118.3 (3)
Lu1ii—Lu1—Lu1i133.144 (12)Lu1—O6—Lu298.82 (19)
Lu2—Lu1—Lu1i107.970 (10)Si1ix—O6—Lu2ii89.7 (2)
O5—Lu1—Lu2ii83.69 (12)Lu1—O6—Lu2ii98.85 (18)
O6—Lu1—Lu2ii44.54 (12)Lu2—O6—Lu2ii106.92 (18)
O3i—Lu1—Lu2ii129.34 (13)Si1iii—O3—Lu1i126.5 (3)
O3—Lu1—Lu2ii155.89 (12)Si1iii—O3—Lu1111.7 (2)
O1—Lu1—Lu2ii78.05 (13)Lu1i—O3—Lu1105.7 (2)
O5ii—Lu1—Lu2ii37.47 (12)Lu1—O5—Lu2v141.2 (2)
Si1iii—Lu1—Lu2ii129.66 (3)Lu1—O5—Lu1ii101.34 (18)
Lu2iv—Lu1—Lu2ii60.999 (8)Lu2v—O5—Lu1ii98.36 (18)
Lu1ii—Lu1—Lu2ii58.133 (7)Lu1—O5—Lu2100.48 (18)
Lu2—Lu1—Lu2ii67.548 (9)Lu2v—O5—Lu2105.40 (19)
Lu1i—Lu1—Lu2ii166.114 (13)Lu1ii—O5—Lu2106.59 (18)
O5v—Lu2—O7vi99.84 (18)Si1x—O7—Lu2vi103.9 (2)
O5v—Lu2—O1vii79.30 (18)Si1x—O7—Lu2145.8 (3)
O7vi—Lu2—O1vii144.72 (17)Lu2vi—O7—Lu2110.26 (17)
O5v—Lu2—O785.83 (18)O1—Si1—O3ix110.3 (3)
O7vi—Lu2—O769.74 (17)O1—Si1—O7x114.5 (3)
O1vii—Lu2—O775.04 (17)O3ix—Si1—O7x109.0 (3)
O5v—Lu2—O6147.30 (19)O1—Si1—O6iii112.2 (3)
O7vi—Lu2—O6108.15 (18)O3ix—Si1—O6iii108.1 (3)
O1vii—Lu2—O687.10 (17)O7x—Si1—O6iii102.4 (3)
O7—Lu2—O6119.30 (18)O1—Si1—Lu2xi120.22 (19)
O5v—Lu2—O574.60 (19)O3ix—Si1—Lu2xi129.20 (19)
O7vi—Lu2—O5129.21 (16)O7x—Si1—Lu2xi45.30 (17)
O1vii—Lu2—O585.01 (17)O6iii—Si1—Lu2xi58.20 (17)
O7—Lu2—O5154.36 (16)O1—Si1—Lu1ix116.5 (2)
O6—Lu2—O574.69 (18)O3ix—Si1—Lu1ix40.28 (18)
O5v—Lu2—O6ii107.99 (16)O7x—Si1—Lu1ix70.75 (19)
O7vi—Lu2—O6ii62.41 (16)O6iii—Si1—Lu1ix129.0 (2)
O1vii—Lu2—O6ii151.79 (16)Lu2xi—Si1—Lu1ix106.31 (5)
O5—Lu1—Lu2—O5v29.5 (3)Lu1i—Lu1—O6—Lu279.63 (17)
O6—Lu1—Lu2—O5v178.0 (2)Lu2ii—Lu1—O6—Lu2108.8 (2)
O3i—Lu1—Lu2—O5v86.54 (18)O5—Lu1—O6—Lu2ii90.63 (17)
O3—Lu1—Lu2—O5v21.53 (19)O3i—Lu1—O6—Lu2ii166.48 (18)
O1—Lu1—Lu2—O5v172.3 (2)O3—Lu1—O6—Lu2ii173.9 (4)
O5ii—Lu1—Lu2—O5v103.69 (18)O1—Lu1—O6—Lu2ii64.75 (18)
Si1iii—Lu1—Lu2—O5v5.59 (14)O5ii—Lu1—O6—Lu2ii11.41 (16)
Lu2iv—Lu1—Lu2—O5v116.70 (12)Si1iii—Lu1—O6—Lu2ii61.1 (7)
Lu1ii—Lu1—Lu2—O5v72.01 (12)Lu2iv—Lu1—O6—Lu2ii22.22 (15)
Lu1i—Lu1—Lu2—O5v57.92 (12)Lu1ii—Lu1—O6—Lu2ii49.92 (12)
Lu2ii—Lu1—Lu2—O5v136.09 (12)Lu2—Lu1—O6—Lu2ii108.8 (2)
O5—Lu1—Lu2—O7vi97.7 (3)Lu1i—Lu1—O6—Lu2ii171.57 (5)
O6—Lu1—Lu2—O7vi54.8 (3)O5v—Lu2—O6—Si1ix155.3 (3)
O3i—Lu1—Lu2—O7vi146.2 (2)O7vi—Lu2—O6—Si1ix57.2 (3)
O3—Lu1—Lu2—O7vi148.8 (2)O1vii—Lu2—O6—Si1ix90.3 (3)
O1—Lu1—Lu2—O7vi45.1 (3)O7—Lu2—O6—Si1ix19.3 (4)
O5ii—Lu1—Lu2—O7vi23.6 (2)O5—Lu2—O6—Si1ix175.9 (3)
Si1iii—Lu1—Lu2—O7vi121.7 (2)O6ii—Lu2—O6—Si1ix109.0 (3)
Lu2iv—Lu1—Lu2—O7vi10.54 (19)Si1viii—Lu2—O6—Si1ix85.2 (3)
Lu1ii—Lu1—Lu2—O7vi55.23 (19)Lu1vii—Lu2—O6—Si1ix96.8 (3)
Lu1i—Lu1—Lu2—O7vi174.83 (19)Lu1—Lu2—O6—Si1ix158.9 (4)
Lu2ii—Lu1—Lu2—O7vi8.85 (19)Lu2v—Lu2—O6—Si1ix168.9 (2)
O5—Lu1—Lu2—O1vii102.5 (2)Lu1ii—Lu2—O6—Si1ix146.9 (3)
O6—Lu1—Lu2—O1vii105.1 (2)O5v—Lu2—O6—Lu13.6 (4)
O3i—Lu1—Lu2—O1vii13.61 (19)O7vi—Lu2—O6—Lu1143.95 (17)
O3—Lu1—Lu2—O1vii51.4 (2)O1vii—Lu2—O6—Lu168.53 (19)
O1—Lu1—Lu2—O1vii114.8 (2)O7—Lu2—O6—Lu1139.58 (16)
O5ii—Lu1—Lu2—O1vii176.62 (18)O5—Lu2—O6—Lu117.09 (16)
Si1iii—Lu1—Lu2—O1vii78.52 (15)O6ii—Lu2—O6—Lu192.11 (15)
Lu2iv—Lu1—Lu2—O1vii170.37 (14)Si1viii—Lu2—O6—Lu1115.90 (14)
Lu1ii—Lu1—Lu2—O1vii144.94 (14)Lu1vii—Lu2—O6—Lu162.0 (2)
Lu1i—Lu1—Lu2—O1vii15.01 (14)Lu2v—Lu2—O6—Lu110.09 (18)
Lu2ii—Lu1—Lu2—O1vii150.98 (14)Lu1ii—Lu2—O6—Lu154.23 (13)
O5—Lu1—Lu2—O7137.1 (3)O5v—Lu2—O6—Lu2ii105.7 (3)
O6—Lu1—Lu2—O770.4 (3)O7vi—Lu2—O6—Lu2ii41.8 (2)
O3i—Lu1—Lu2—O721.0 (2)O1vii—Lu2—O6—Lu2ii170.6 (2)
O3—Lu1—Lu2—O786.0 (3)O7—Lu2—O6—Lu2ii118.31 (19)
O1—Lu1—Lu2—O780.1 (3)O5—Lu2—O6—Lu2ii85.03 (19)
O5ii—Lu1—Lu2—O7148.7 (2)O6ii—Lu2—O6—Lu2ii10.0 (2)
Si1iii—Lu1—Lu2—O7113.2 (2)Si1viii—Lu2—O6—Lu2ii13.78 (17)
Lu2iv—Lu1—Lu2—O7135.7 (2)Lu1vii—Lu2—O6—Lu2ii164.16 (7)
Lu1ii—Lu1—Lu2—O7179.6 (2)Lu1—Lu2—O6—Lu2ii102.1 (2)
Lu1i—Lu1—Lu2—O749.6 (2)Lu2v—Lu2—O6—Lu2ii92.03 (17)
Lu2ii—Lu1—Lu2—O7116.3 (2)Lu1ii—Lu2—O6—Lu2ii47.89 (14)
O5—Lu1—Lu2—O6152.5 (3)O5—Lu1—O3—Si1iii118.3 (3)
O3i—Lu1—Lu2—O691.4 (2)O6—Lu1—O3—Si1iii161.3 (4)
O3—Lu1—Lu2—O6156.5 (2)O3i—Lu1—O3—Si1iii140.9 (4)
O1—Lu1—Lu2—O69.7 (3)O1—Lu1—O3—Si1iii39.4 (3)
O5ii—Lu1—Lu2—O678.3 (2)O5ii—Lu1—O3—Si1iii38.5 (3)
Si1iii—Lu1—Lu2—O6176.43 (19)Lu2iv—Lu1—O3—Si1iii2.8 (3)
Lu2iv—Lu1—Lu2—O665.31 (18)Lu1ii—Lu1—O3—Si1iii78.4 (3)
Lu1ii—Lu1—Lu2—O6110.00 (18)Lu2—Lu1—O3—Si1iii149.73 (18)
Lu1i—Lu1—Lu2—O6120.06 (18)Lu1i—Lu1—O3—Si1iii140.9 (4)
Lu2ii—Lu1—Lu2—O645.92 (18)Lu2ii—Lu1—O3—Si1iii29.2 (5)
O6—Lu1—Lu2—O5152.5 (3)O5—Lu1—O3—Lu1i100.7 (2)
O3i—Lu1—Lu2—O5116.1 (2)O6—Lu1—O3—Lu1i20.3 (6)
O3—Lu1—Lu2—O551.1 (2)O3i—Lu1—O3—Lu1i0.0
O1—Lu1—Lu2—O5142.8 (3)O1—Lu1—O3—Lu1i101.5 (2)
O5ii—Lu1—Lu2—O574.1 (2)O5ii—Lu1—O3—Lu1i179.45 (16)
Si1iii—Lu1—Lu2—O523.96 (18)Si1iii—Lu1—O3—Lu1i140.9 (4)
Lu2iv—Lu1—Lu2—O587.16 (18)Lu2iv—Lu1—O3—Lu1i143.75 (15)
Lu1ii—Lu1—Lu2—O542.47 (18)Lu1ii—Lu1—O3—Lu1i140.62 (14)
Lu1i—Lu1—Lu2—O587.47 (18)Lu2—Lu1—O3—Lu1i69.3 (2)
Lu2ii—Lu1—Lu2—O5106.54 (18)Lu2ii—Lu1—O3—Lu1i170.13 (13)
O5—Lu1—Lu2—O6ii75.6 (2)O6—Lu1—O5—Lu2v149.6 (4)
O6—Lu1—Lu2—O6ii76.9 (2)O3i—Lu1—O5—Lu2v65.5 (4)
O3i—Lu1—Lu2—O6ii168.31 (17)O3—Lu1—O5—Lu2v9.8 (4)
O3—Lu1—Lu2—O6ii126.69 (19)O1—Lu1—O5—Lu2v123.8 (4)
O1—Lu1—Lu2—O6ii67.2 (2)O5ii—Lu1—O5—Lu2v128.0 (3)
O5ii—Lu1—Lu2—O6ii1.46 (17)Si1iii—Lu1—O5—Lu2v35.7 (4)
Si1iii—Lu1—Lu2—O6ii99.57 (13)Lu2iv—Lu1—O5—Lu2v111.3 (3)
Lu2iv—Lu1—Lu2—O6ii11.55 (12)Lu1ii—Lu1—O5—Lu2v119.1 (4)
Lu1ii—Lu1—Lu2—O6ii33.14 (12)Lu2—Lu1—O5—Lu2v131.4 (4)
Lu1i—Lu1—Lu2—O6ii163.08 (12)Lu1i—Lu1—O5—Lu2v27.4 (4)
Lu2ii—Lu1—Lu2—O6ii30.93 (12)Lu2ii—Lu1—O5—Lu2v165.5 (3)
O5—Lu1—Lu2—Si1viii80.43 (18)O6—Lu1—O5—Lu1ii91.30 (19)
O6—Lu1—Lu2—Si1viii72.04 (19)O3i—Lu1—O5—Lu1ii175.36 (17)
O3i—Lu1—Lu2—Si1viii163.49 (14)O3—Lu1—O5—Lu1ii109.31 (19)
O3—Lu1—Lu2—Si1viii131.51 (15)O1—Lu1—O5—Lu1ii4.7 (5)
O1—Lu1—Lu2—Si1viii62.34 (19)O5ii—Lu1—O5—Lu1ii8.9 (2)
O5ii—Lu1—Lu2—Si1viii6.28 (12)Si1iii—Lu1—O5—Lu1ii83.41 (16)
Si1iii—Lu1—Lu2—Si1viii104.39 (6)Lu2iv—Lu1—O5—Lu1ii7.8 (2)
Lu2iv—Lu1—Lu2—Si1viii6.72 (4)Lu2—Lu1—O5—Lu1ii109.5 (2)
Lu1ii—Lu1—Lu2—Si1viii37.97 (4)Lu1i—Lu1—O5—Lu1ii146.55 (13)
Lu1i—Lu1—Lu2—Si1viii167.90 (4)Lu2ii—Lu1—O5—Lu1ii46.42 (14)
Lu2ii—Lu1—Lu2—Si1viii26.11 (4)O6—Lu1—O5—Lu218.16 (17)
O5—Lu1—Lu2—Lu1vii73.12 (18)O3i—Lu1—O5—Lu265.9 (2)
O6—Lu1—Lu2—Lu1vii134.42 (18)O3—Lu1—O5—Lu2141.23 (17)
O3i—Lu1—Lu2—Lu1vii42.97 (13)O1—Lu1—O5—Lu2104.8 (4)
O3—Lu1—Lu2—Lu1vii22.04 (15)O5ii—Lu1—O5—Lu2100.59 (13)
O1—Lu1—Lu2—Lu1vii144.11 (18)Si1iii—Lu1—O5—Lu2167.12 (10)
O5ii—Lu1—Lu2—Lu1vii147.26 (12)Lu2iv—Lu1—O5—Lu2117.30 (12)
Si1iii—Lu1—Lu2—Lu1vii49.16 (6)Lu1ii—Lu1—O5—Lu2109.5 (2)
Lu2iv—Lu1—Lu2—Lu1vii160.273 (10)Lu1i—Lu1—O5—Lu2103.98 (13)
Lu1ii—Lu1—Lu2—Lu1vii115.583 (9)Lu2ii—Lu1—O5—Lu263.04 (13)
Lu1i—Lu1—Lu2—Lu1vii14.353 (14)O5v—Lu2—O5—Lu1150.9 (3)
Lu2ii—Lu1—Lu2—Lu1vii179.661 (10)O7vi—Lu2—O5—Lu1118.9 (2)
O5—Lu1—Lu2—Lu2v17.45 (18)O1vii—Lu2—O5—Lu170.61 (19)
O6—Lu1—Lu2—Lu2v169.92 (18)O7—Lu2—O5—Lu1109.3 (4)
O3i—Lu1—Lu2—Lu2v98.63 (13)O6—Lu2—O5—Lu117.74 (17)
O3—Lu1—Lu2—Lu2v33.62 (15)O6ii—Lu2—O5—Lu193.65 (18)
O1—Lu1—Lu2—Lu2v160.22 (18)Si1viii—Lu2—O5—Lu1109.39 (14)
O5ii—Lu1—Lu2—Lu2v91.60 (12)Lu1vii—Lu2—O5—Lu1111.91 (14)
Si1iii—Lu1—Lu2—Lu2v6.51 (6)Lu2v—Lu2—O5—Lu1150.9 (3)
Lu2iv—Lu1—Lu2—Lu2v104.611 (12)Lu1ii—Lu2—O5—Lu1105.3 (2)
Lu1ii—Lu1—Lu2—Lu2v59.921 (8)O5v—Lu2—O5—Lu2v0.0
Lu1i—Lu1—Lu2—Lu2v70.015 (12)O7vi—Lu2—O5—Lu2v90.2 (2)
Lu2ii—Lu1—Lu2—Lu2v123.999 (11)O1vii—Lu2—O5—Lu2v80.3 (2)
O5—Lu1—Lu2—Lu1ii42.47 (18)O7—Lu2—O5—Lu2v41.6 (5)
O6—Lu1—Lu2—Lu1ii110.00 (18)O6—Lu2—O5—Lu2v168.6 (2)
O3i—Lu1—Lu2—Lu1ii158.55 (13)O6ii—Lu2—O5—Lu2v115.5 (2)
O3—Lu1—Lu2—Lu1ii93.55 (15)Si1viii—Lu2—O5—Lu2v99.75 (15)
O1—Lu1—Lu2—Lu1ii100.30 (18)Lu1vii—Lu2—O5—Lu2v38.96 (15)
O5ii—Lu1—Lu2—Lu1ii31.68 (12)Lu1—Lu2—O5—Lu2v150.9 (3)
Si1iii—Lu1—Lu2—Lu1ii66.43 (6)Lu1ii—Lu2—O5—Lu2v103.8 (2)
Lu2iv—Lu1—Lu2—Lu1ii44.690 (11)O5v—Lu2—O5—Lu1ii103.8 (2)
Lu1i—Lu1—Lu2—Lu1ii129.936 (12)O7vi—Lu2—O5—Lu1ii13.6 (3)
Lu2ii—Lu1—Lu2—Lu1ii64.078 (8)O1vii—Lu2—O5—Lu1ii175.9 (2)
O5—Lu1—O1—Si1155.8 (3)O7—Lu2—O5—Lu1ii145.4 (3)
O6—Lu1—O1—Si172.8 (4)O6—Lu2—O5—Lu1ii87.5 (2)
O3i—Lu1—O1—Si114.9 (4)O6ii—Lu2—O5—Lu1ii11.64 (17)
O3—Lu1—O1—Si189.6 (4)Si1viii—Lu2—O5—Lu1ii4.10 (18)
O5ii—Lu1—O1—Si1151.6 (4)Lu1vii—Lu2—O5—Lu1ii142.80 (15)
Si1iii—Lu1—O1—Si1107.9 (4)Lu1—Lu2—O5—Lu1ii105.3 (2)
Lu2iv—Lu1—O1—Si1172.9 (5)Lu2v—Lu2—O5—Lu1ii103.8 (2)
Lu1ii—Lu1—O1—Si1159.1 (3)O5v—Lu2—O7—Si1x80.6 (5)
Lu2—Lu1—O1—Si179.3 (4)O7vi—Lu2—O7—Si1x177.3 (7)
Lu1i—Lu1—O1—Si152.8 (4)O1vii—Lu2—O7—Si1x0.6 (5)
Lu2ii—Lu1—O1—Si1113.2 (4)O6—Lu2—O7—Si1x77.3 (6)
O5—Lu1—O1—Lu2iv17.2 (5)O5—Lu2—O7—Si1x40.7 (8)
O6—Lu1—O1—Lu2iv100.13 (19)O6ii—Lu2—O7—Si1x168.9 (4)
O3i—Lu1—O1—Lu2iv172.17 (18)Si1viii—Lu2—O7—Si1x178.1 (5)
O3—Lu1—O1—Lu2iv97.42 (19)Lu1vii—Lu2—O7—Si1x43.7 (5)
O5ii—Lu1—O1—Lu2iv21.34 (17)Lu1—Lu2—O7—Si1x33.9 (7)
Si1iii—Lu1—O1—Lu2iv79.16 (15)Lu2v—Lu2—O7—Si1x68.1 (6)
Lu1ii—Lu1—O1—Lu2iv13.8 (2)Lu1ii—Lu2—O7—Si1x145.1 (3)
Lu2—Lu1—O1—Lu2iv93.6 (2)O5v—Lu2—O7—Lu2vi102.1 (2)
Lu1i—Lu1—O1—Lu2iv134.28 (13)O7vi—Lu2—O7—Lu2vi0.0
Lu2ii—Lu1—O1—Lu2iv59.70 (13)O1vii—Lu2—O7—Lu2vi177.9 (3)
O5—Lu1—O6—Si1ix170.0 (4)O6—Lu2—O7—Lu2vi100.0 (2)
O3i—Lu1—O6—Si1ix67.2 (4)O5—Lu2—O7—Lu2vi142.0 (3)
O3—Lu1—O6—Si1ix86.7 (6)O6ii—Lu2—O7—Lu2vi8.4 (3)
O1—Lu1—O6—Si1ix34.6 (4)Si1viii—Lu2—O7—Lu2vi0.8 (2)
O5ii—Lu1—O6—Si1ix110.7 (4)Lu1vii—Lu2—O7—Lu2vi139.1 (2)
Si1iii—Lu1—O6—Si1ix38.3 (10)Lu1—Lu2—O7—Lu2vi143.39 (10)
Lu2iv—Lu1—O6—Si1ix77.1 (4)Lu2v—Lu2—O7—Lu2vi114.60 (17)
Lu1ii—Lu1—O6—Si1ix149.2 (4)Lu1ii—Lu2—O7—Lu2vi37.6 (5)
Lu2—Lu1—O6—Si1ix151.9 (5)Lu1—O1—Si1—O3ix120.9 (4)
Lu1i—Lu1—O6—Si1ix72.2 (4)Lu2iv—O1—Si1—O3ix49.7 (4)
Lu2ii—Lu1—O6—Si1ix99.3 (4)Lu1—O1—Si1—O7x2.4 (5)
O5—Lu1—O6—Lu218.17 (17)Lu2iv—O1—Si1—O7x173.0 (3)
O3i—Lu1—O6—Lu284.72 (19)Lu1—O1—Si1—O6iii118.5 (4)
O3—Lu1—O6—Lu265.1 (5)Lu2iv—O1—Si1—O6iii70.8 (4)
O1—Lu1—O6—Lu2173.55 (17)Lu1—O1—Si1—Lu2xi53.4 (4)
O5ii—Lu1—O6—Lu297.39 (18)Lu2iv—O1—Si1—Lu2xi135.9 (3)
Si1iii—Lu1—O6—Lu2169.9 (5)Lu1—O1—Si1—Lu1ix77.4 (4)
Lu2iv—Lu1—O6—Lu2131.01 (12)Lu2iv—O1—Si1—Lu1ix93.3 (4)
Lu1ii—Lu1—O6—Lu258.88 (13)
Symmetry codes: (i) x+3/2, y+1/2, z+1/2; (ii) x+3/2, y, z+1; (iii) x+1, y1/2, z+1/2; (iv) x1/2, y+1, z; (v) x+2, y+1, z+1; (vi) x+2, y+2, z+1; (vii) x+1/2, y+1, z; (viii) x+1/2, y+1/2, z+1/2; (ix) x+1, y+1/2, z+1/2; (x) x+3/2, y+3/2, z+1/2; (xi) x1/2, y1/2, z1/2.

Experimental details

Crystal data
Chemical formulaLu2O5Si
Mr458.03
Crystal system, space groupMonoclinic, I2/a
Temperature (K)293
a, b, c (Å)10.2550 (2), 6.6465 (2), 12.3626 (4)
β (°) 102.422 (1)
V3)822.91 (4)
Z8
Radiation typeMo Kα
µ (mm1)47.90
Crystal size (mm)0.14 × 0.12 × 0.05
Data collection
DiffractometerBruker APEX2 CCD area-detector
diffractometer
Absorption correctionNumerical
APEX2 Software Suite (Bruker,2005)
Tmin, Tmax0.060, 0.212
No. of measured, independent and
observed [I > 2σ(I)] reflections
4061, 1731, 1650
Rint0.029
(sin θ/λ)max1)0.806
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.030, 0.072, 1.17
No. of reflections1731
No. of parameters74
w = 1/[σ2(Fo2) + (0.033P)2 + 14.9602P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)3.92, 2.12

Computer programs: APEX2 Software Suite (Bruker,2005), SIR97 (Altomare,1999), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1997), WinGX (Farrugia,1999).

 

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