Buy article online - an online subscription or single-article purchase is required to access this article.
One of the purposes of this work is to provide a crystallographic review of group 1 and thallium rare-earth ternary sulfides
M+Ln
3+S
2. We have therefore determined crystal structures of KLaS
2, KPrS
2, KEuS
2, KGdS
2, KLuS
2, KYS
2, RbYS
2, which belong to the α-NaFeO
2 structural family (
), as well as NaLaS
2, which is derived from the disordered NaCl structural type (
). The determined structures were compared with known members of the group 1 as well as thallium(I) rare-earth sulfides by the standard tools of crystal-chemical analysis such as comparison of bond-valences, analysis of interatomic distances and comparison of the unit-cell parameters. The results indicate why the cubic structural type is limited to Li
+ and Na
+ members of the series only. The analysis has also revealed frequent problems in the reported crystal structures, especially in the determination of the K
+ compounds, probably due to severe absorption and different accuracy and sensitivity of various instruments. Intense diffuse scattering has been discovered in NaLaS
2, which will be the subject of further investigation. The newly determined as well as already known structures are summarized, together with critical comments about possible errors in the previous structure determinations.
Supporting information
CCDC references: 978623; 978624; 978625; 978626; 978627; 978628; 978629; 978630
Crystal data, data collection and structure refinement details are summarized
in Table 1.
S2. Results and discussion
top
The text is given in the hard-copy of the article.
For all compounds, data collection: CrysAlis PRO (Agilent Technologies, 2012); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: Superflip (Palatinus & Chapuis, 2007); program(s) used to refine structure: JANA2006 (Petříček et. al., 2006); molecular graphics: DIAMOND 3.0 (Brandenburg, K. - Crystal Impact, GbR, Bonn, Germany, 2010).; software used to prepare material for publication: JANA2006 (Petříček et. al., 2006).
(I) Potassium Lanthanum sulfide
top
Crystal data top
KLaS2 | Dx = 3.490 Mg m−3 |
Mr = 242.1 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, R3m | Cell parameters from 607 reflections |
Hall symbol: -R 3 2" | θ = 5.6–28.8° |
a = 4.2651 (4) Å | µ = 10.87 mm−1 |
c = 21.929 (3) Å | T = 300 K |
V = 345.47 (7) Å3 | Plate, colourless |
Z = 3 | 0.16 × 0.11 × 0.04 mm |
F(000) = 324 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 226 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 224 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.046 |
Detector resolution: 10.3784 pixels mm-1 | θmax = 29.0°, θmin = 5.6° |
ω scans | h = −5→4 |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | k = −4→5 |
Tmin = 0.377, Tmax = 0.646 | l = −28→27 |
909 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.028 | 0 constraints |
wR(F2) = 0.073 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 2.03 | (Δ/σ)max = 0.010 |
226 reflections | Δρmax = 2.50 e Å−3 |
9 parameters | Δρmin = −1.72 e Å−3 |
Crystal data top
KLaS2 | Z = 3 |
Mr = 242.1 | Mo Kα radiation |
Trigonal, R3m | µ = 10.87 mm−1 |
a = 4.2651 (4) Å | T = 300 K |
c = 21.929 (3) Å | 0.16 × 0.11 × 0.04 mm |
V = 345.47 (7) Å3 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 226 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 224 reflections with I > 3σ(I) |
Tmin = 0.377, Tmax = 0.646 | Rint = 0.046 |
909 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.028 | 9 parameters |
wR(F2) = 0.073 | 0 restraints |
S = 2.03 | Δρmax = 2.50 e Å−3 |
226 reflections | Δρmin = −1.72 e Å−3 |
Special details top
Refinement. The refinement has been carried out under assumption of presence of
obverse-reverse twinning with the refined domain-state proportions
0.547 (3)/0.453 (3). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
S1 | 0 | 0 | 0.23718 (11) | 0.0117 (7) | |
La1 | 0.333333 | 0.666667 | 0.166667 | 0.0108 (3) | |
K1 | 0 | 0 | 0 | 0.0204 (9) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
S1 | 0.0113 (8) | 0.0113 (8) | 0.0126 (12) | 0.0057 (4) | 0 | 0 |
La1 | 0.0077 (3) | 0.0077 (3) | 0.0169 (5) | 0.00386 (17) | 0 | 0 |
K1 | 0.0211 (11) | 0.0211 (11) | 0.0190 (17) | 0.0105 (5) | 0 | 0 |
Geometric parameters (Å, º) top
S1—S1i | 3.953 (3) | S1—La1 | 2.9076 (15) |
S1—S1ii | 3.953 (3) | S1—K1vi | 3.2420 (17) |
S1—S1iii | 3.953 (3) | S1—K1vii | 3.2420 (17) |
S1—La1iv | 2.9076 (15) | S1—K1viii | 3.2420 (17) |
S1—La1v | 2.9076 (14) | | |
| | | |
S1i—S1—S1ii | 65.30 (5) | K1vi—S1—K1vii | 82.26 (5) |
S1i—S1—S1iii | 65.30 (5) | K1vi—S1—K1viii | 82.26 (5) |
S1i—S1—La1iv | 47.18 (3) | K1vii—S1—K1viii | 82.26 (5) |
S1i—S1—La1v | 47.18 (3) | S1—La1—S1ix | 94.35 (4) |
S1i—S1—La1 | 96.41 (7) | S1—La1—S1x | 94.35 (4) |
S1i—S1—K1vi | 92.04 (3) | S1—La1—S1ii | 85.65 (4) |
S1i—S1—K1vii | 138.194 (17) | S1—La1—S1iii | 85.65 (4) |
S1i—S1—K1viii | 138.194 (17) | S1—La1—S1xi | 180.0 (5) |
S1ii—S1—S1iii | 65.30 (5) | S1ix—La1—S1x | 94.35 (4) |
S1ii—S1—La1iv | 47.18 (3) | S1ix—La1—S1ii | 85.65 (4) |
S1ii—S1—La1v | 96.41 (7) | S1ix—La1—S1iii | 180.0 (5) |
S1ii—S1—La1 | 47.18 (3) | S1ix—La1—S1xi | 85.65 (4) |
S1ii—S1—K1vi | 138.194 (17) | S1x—La1—S1ii | 180.0 (5) |
S1ii—S1—K1vii | 92.04 (3) | S1x—La1—S1iii | 85.65 (4) |
S1ii—S1—K1viii | 138.194 (17) | S1x—La1—S1xi | 85.65 (4) |
S1iii—S1—La1iv | 96.41 (7) | S1ii—La1—S1iii | 94.35 (4) |
S1iii—S1—La1v | 47.18 (3) | S1ii—La1—S1xi | 94.35 (4) |
S1iii—S1—La1 | 47.18 (3) | S1iii—La1—S1xi | 94.35 (4) |
S1iii—S1—K1vi | 138.194 (17) | S1xii—K1—S1xiii | 82.26 (4) |
S1iii—S1—K1vii | 138.194 (17) | S1xii—K1—S1xiv | 82.26 (4) |
S1iii—S1—K1viii | 92.04 (3) | S1xii—K1—S1i | 97.74 (4) |
La1iv—S1—La1v | 94.35 (6) | S1xii—K1—S1ii | 97.74 (4) |
La1iv—S1—La1 | 94.35 (6) | S1xii—K1—S1iii | 180.0 (5) |
La1iv—S1—K1vi | 91.389 (13) | S1xiii—K1—S1xiv | 82.26 (4) |
La1iv—S1—K1vii | 91.389 (12) | S1xiii—K1—S1i | 97.74 (4) |
La1iv—S1—K1viii | 171.55 (8) | S1xiii—K1—S1ii | 180.0 (5) |
La1v—S1—La1 | 94.35 (6) | S1xiii—K1—S1iii | 97.74 (4) |
La1v—S1—K1vi | 91.389 (12) | S1xiv—K1—S1i | 180.0 (5) |
La1v—S1—K1vii | 171.55 (8) | S1xiv—K1—S1ii | 97.74 (4) |
La1v—S1—K1viii | 91.389 (12) | S1xiv—K1—S1iii | 97.74 (4) |
La1—S1—K1vi | 171.55 (8) | S1i—K1—S1ii | 82.26 (4) |
La1—S1—K1vii | 91.389 (12) | S1i—K1—S1iii | 82.26 (4) |
La1—S1—K1viii | 91.389 (13) | S1ii—K1—S1iii | 82.26 (4) |
Symmetry codes: (i) y−1/3, x−2/3, −z+1/3; (ii) y−1/3, x+1/3, −z+1/3; (iii) y+2/3, x+1/3, −z+1/3; (iv) x−1, y−1, z; (v) x, y−1, z; (vi) x−1/3, y−2/3, z+1/3; (vii) x−1/3, y+1/3, z+1/3; (viii) x+2/3, y+1/3, z+1/3; (ix) x, y+1, z; (x) x+1, y+1, z; (xi) y+2/3, x+4/3, −z+1/3; (xii) x−2/3, y−1/3, z−1/3; (xiii) x+1/3, y−1/3, z−1/3; (xiv) x+1/3, y+2/3, z−1/3. |
(II) Potassium praseodym sulfide
top
Crystal data top
KPrS2 | Dx = 3.648 Mg m−3 |
Mr = 244.1 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, R3m | Cell parameters from 1542 reflections |
Hall symbol: -R 3 2" | θ = 5.6–32.5° |
a = 4.1925 (3) Å | µ = 12.62 mm−1 |
c = 21.8920 (14) Å | T = 302 K |
V = 333.24 (4) Å3 | Plate, yellow |
Z = 3 | 0.52 × 0.21 × 0.07 mm |
F(000) = 330 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 306 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 264 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.027 |
Detector resolution: 10.3784 pixels mm-1 | θmax = 32.7°, θmin = 5.6° |
ω scans | h = −6→6 |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | k = −6→6 |
Tmin = 0.098, Tmax = 0.454 | l = −31→33 |
3338 measured reflections | |
Refinement top
Refinement on F2 | 0 constraints |
R[F2 > 2σ(F2)] = 0.016 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
wR(F2) = 0.056 | (Δ/σ)max = 0.012 |
S = 1.78 | Δρmax = 0.21 e Å−3 |
306 reflections | Δρmin = −0.36 e Å−3 |
10 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 520 (50) |
Crystal data top
KPrS2 | Z = 3 |
Mr = 244.1 | Mo Kα radiation |
Trigonal, R3m | µ = 12.62 mm−1 |
a = 4.1925 (3) Å | T = 302 K |
c = 21.8920 (14) Å | 0.52 × 0.21 × 0.07 mm |
V = 333.24 (4) Å3 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 306 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 264 reflections with I > 3σ(I) |
Tmin = 0.098, Tmax = 0.454 | Rint = 0.027 |
3338 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.016 | 10 parameters |
wR(F2) = 0.056 | 0 restraints |
S = 1.78 | Δρmax = 0.21 e Å−3 |
306 reflections | Δρmin = −0.36 e Å−3 |
Special details top
Refinement. The refinement has been carried out under assumption of presence of
obverse-reverse twinning with the refined domain-state proportions
0.99868 (4)/0.00131 (4). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Pr1 | 0.333333 | 0.666667 | 0.166667 | 0.00875 (15) | |
K1 | 0 | 0 | 0 | 0.0169 (4) | |
S2 | 0 | 0 | 0.23618 (7) | 0.0105 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pr1 | 0.00712 (19) | 0.00712 (19) | 0.0120 (2) | 0.00356 (9) | 0 | 0 |
K1 | 0.0179 (5) | 0.0179 (5) | 0.0149 (7) | 0.0089 (2) | 0 | 0 |
S2 | 0.0098 (3) | 0.0098 (3) | 0.0120 (5) | 0.00491 (17) | 0 | 0 |
Bond lengths (Å) top
Pr1—S2 | 2.8592 (9) | K1—S2viii | 3.2222 (10) |
Pr1—S2i | 2.8592 (8) | K1—S2ix | 3.2222 (10) |
Pr1—S2ii | 2.8592 (9) | K1—S2iii | 3.2222 (10) |
Pr1—S2iii | 2.8592 (9) | K1—S2iv | 3.2222 (10) |
Pr1—S2iv | 2.8592 (8) | S2—S2ix | 3.8887 (16) |
Pr1—S2v | 2.8592 (9) | S2—S2iii | 3.8887 (16) |
K1—S2vi | 3.2222 (10) | S2—S2iv | 3.8887 (16) |
K1—S2vii | 3.2222 (10) | | |
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) y−1/3, x+1/3, −z+1/3; (iv) y+2/3, x+1/3, −z+1/3; (v) y+2/3, x+4/3, −z+1/3; (vi) x−2/3, y−1/3, z−1/3; (vii) x+1/3, y−1/3, z−1/3; (viii) x+1/3, y+2/3, z−1/3; (ix) y−1/3, x−2/3, −z+1/3. |
(III) Potassium europium sulfide
top
Crystal data top
EuKS2 | Dx = 4.004 Mg m−3 |
Mr = 255.2 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, R3m | Cell parameters from 1662 reflections |
Hall symbol: -R 3 2" | θ = 5.6–32.4° |
a = 4.0981 (3) Å | µ = 16.56 mm−1 |
c = 21.8212 (15) Å | T = 302 K |
V = 317.38 (4) Å3 | Plate, brown |
Z = 3 | 0.27 × 0.14 × 0.12 mm |
F(000) = 342 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 177 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 177 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.030 |
Detector resolution: 10.3784 pixels mm-1 | θmax = 32.4°, θmin = 5.6° |
ω scans | h = −5→5 |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | k = −6→6 |
Tmin = 0.049, Tmax = 0.220 | l = −32→32 |
1970 measured reflections | |
Refinement top
Refinement on F2 | 0 constraints |
R[F2 > 2σ(F2)] = 0.010 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
wR(F2) = 0.025 | (Δ/σ)max = 0.001 |
S = 0.90 | Δρmax = 0.44 e Å−3 |
177 reflections | Δρmin = −0.38 e Å−3 |
9 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 142 (17) |
Crystal data top
EuKS2 | Z = 3 |
Mr = 255.2 | Mo Kα radiation |
Trigonal, R3m | µ = 16.56 mm−1 |
a = 4.0981 (3) Å | T = 302 K |
c = 21.8212 (15) Å | 0.27 × 0.14 × 0.12 mm |
V = 317.38 (4) Å3 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 177 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 177 reflections with I > 3σ(I) |
Tmin = 0.049, Tmax = 0.220 | Rint = 0.030 |
1970 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.010 | 9 parameters |
wR(F2) = 0.025 | 0 restraints |
S = 0.90 | Δρmax = 0.44 e Å−3 |
177 reflections | Δρmin = −0.38 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Eu1 | 0.333333 | 0.666667 | 0.166667 | 0.00867 (9) | |
K1 | 0 | 0 | 0 | 0.0134 (3) | |
S2 | 0 | 0 | 0.23536 (4) | 0.0111 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Eu1 | 0.00749 (12) | 0.00749 (12) | 0.01104 (14) | 0.00375 (6) | 0 | 0 |
K1 | 0.0145 (3) | 0.0145 (3) | 0.0113 (4) | 0.00724 (16) | 0 | 0 |
S2 | 0.0108 (3) | 0.0108 (3) | 0.0119 (3) | 0.00539 (13) | 0 | 0 |
Geometric parameters (Å, º) top
Eu1—S2 | 2.8009 (7) | K1—S2viii | 3.1889 (8) |
Eu1—S2i | 2.8009 (5) | K1—S2ix | 3.1889 (8) |
Eu1—S2ii | 2.8009 (7) | K1—S2iii | 3.1889 (7) |
Eu1—S2iii | 2.8009 (7) | K1—S2iv | 3.1889 (8) |
Eu1—S2iv | 2.8009 (5) | S2—S2ix | 3.8191 (11) |
Eu1—S2v | 2.8009 (7) | S2—S2iii | 3.8191 (11) |
K1—S2vi | 3.1889 (8) | S2—S2iv | 3.8191 (11) |
K1—S2vii | 3.1889 (7) | | |
| | | |
S2—Eu1—S2i | 94.037 (16) | Eu1x—S2—K1xiii | 92.602 (6) |
S2—Eu1—S2ii | 94.037 (17) | Eu1x—S2—K1xiv | 170.25 (3) |
S2—Eu1—S2iii | 85.964 (17) | Eu1x—S2—S2ix | 47.018 (11) |
S2—Eu1—S2iv | 85.963 (16) | Eu1x—S2—S2iii | 47.018 (12) |
S2—Eu1—S2v | 180 | Eu1x—S2—S2iv | 95.93 (3) |
S2i—Eu1—S2ii | 94.037 (16) | Eu1xi—S2—Eu1 | 94.04 (2) |
S2i—Eu1—S2iii | 85.964 (16) | Eu1xi—S2—K1xii | 92.602 (6) |
S2i—Eu1—S2iv | 180 | Eu1xi—S2—K1xiii | 170.25 (3) |
S2i—Eu1—S2v | 85.964 (16) | Eu1xi—S2—K1xiv | 92.602 (6) |
S2ii—Eu1—S2iii | 180 | Eu1xi—S2—S2ix | 47.018 (12) |
S2ii—Eu1—S2iv | 85.963 (16) | Eu1xi—S2—S2iii | 95.93 (3) |
S2ii—Eu1—S2v | 85.964 (17) | Eu1xi—S2—S2iv | 47.018 (12) |
S2iii—Eu1—S2iv | 94.036 (16) | Eu1—S2—K1xii | 170.25 (3) |
S2iii—Eu1—S2v | 94.036 (17) | Eu1—S2—K1xiii | 92.602 (6) |
S2iv—Eu1—S2v | 94.036 (16) | Eu1—S2—K1xiv | 92.602 (8) |
S2vi—K1—S2vii | 79.967 (14) | Eu1—S2—S2ix | 95.93 (3) |
S2vi—K1—S2viii | 79.967 (15) | Eu1—S2—S2iii | 47.018 (12) |
S2vi—K1—S2ix | 100.033 (15) | Eu1—S2—S2iv | 47.018 (11) |
S2vi—K1—S2iii | 100.033 (14) | K1xii—S2—K1xiii | 79.97 (2) |
S2vi—K1—S2iv | 180 | K1xii—S2—K1xiv | 79.97 (2) |
S2vii—K1—S2viii | 79.967 (14) | K1xii—S2—S2ix | 93.819 (12) |
S2vii—K1—S2ix | 100.033 (14) | K1xii—S2—S2iii | 139.122 (7) |
S2vii—K1—S2iii | 180 | K1xii—S2—S2iv | 139.122 (6) |
S2vii—K1—S2iv | 100.033 (14) | K1xiii—S2—K1xiv | 79.97 (2) |
S2viii—K1—S2ix | 180 | K1xiii—S2—S2ix | 139.122 (7) |
S2viii—K1—S2iii | 100.033 (14) | K1xiii—S2—S2iii | 93.819 (10) |
S2viii—K1—S2iv | 100.033 (15) | K1xiii—S2—S2iv | 139.122 (7) |
S2ix—K1—S2iii | 79.967 (14) | K1xiv—S2—S2ix | 139.122 (6) |
S2ix—K1—S2iv | 79.967 (15) | K1xiv—S2—S2iii | 139.122 (7) |
S2iii—K1—S2iv | 79.967 (14) | K1xiv—S2—S2iv | 93.819 (12) |
Eu1x—S2—Eu1xi | 94.04 (2) | S2ix—S2—S2iii | 64.895 (18) |
Eu1x—S2—Eu1 | 94.04 (2) | S2ix—S2—S2iv | 64.895 (18) |
Eu1x—S2—K1xii | 92.602 (8) | S2iii—S2—S2iv | 64.895 (18) |
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) y−1/3, x+1/3, −z+1/3; (iv) y+2/3, x+1/3, −z+1/3; (v) y+2/3, x+4/3, −z+1/3; (vi) x−2/3, y−1/3, z−1/3; (vii) x+1/3, y−1/3, z−1/3; (viii) x+1/3, y+2/3, z−1/3; (ix) y−1/3, x−2/3, −z+1/3; (x) x−1, y−1, z; (xi) x, y−1, z; (xii) x−1/3, y−2/3, z+1/3; (xiii) x−1/3, y+1/3, z+1/3; (xiv) x+2/3, y+1/3, z+1/3. |
(IV) Potassium gadolinium sulfide
top
Crystal data top
GdKS2 | Dx = 4.126 Mg m−3 |
Mr = 260.5 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, R3m | Cell parameters from 1335 reflections |
Hall symbol: -R 3 -2" | θ = 5.6–29.0° |
a = 4.0715 (7) Å | µ = 17.57 mm−1 |
c = 21.901 (4) Å | T = 303 K |
V = 314.41 (10) Å3 | Plate, colourless |
Z = 3 | 0.66 × 0.38 × 0.04 mm |
F(000) = 345 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 221 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 216 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.058 |
Detector resolution: 10.3784 pixels mm-1 | θmax = 29.2°, θmin = 5.6° |
ω scans | h = −5→5 |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | k = −5→5 |
Tmin = 0.016, Tmax = 0.497 | l = −29→27 |
2426 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.035 | 0 constraints |
wR(F2) = 0.093 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 2.88 | (Δ/σ)max = 0.029 |
221 reflections | Δρmax = 1.08 e Å−3 |
9 parameters | Δρmin = −0.76 e Å−3 |
Crystal data top
GdKS2 | Z = 3 |
Mr = 260.5 | Mo Kα radiation |
Trigonal, R3m | µ = 17.57 mm−1 |
a = 4.0715 (7) Å | T = 303 K |
c = 21.901 (4) Å | 0.66 × 0.38 × 0.04 mm |
V = 314.41 (10) Å3 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 221 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 216 reflections with I > 3σ(I) |
Tmin = 0.016, Tmax = 0.497 | Rint = 0.058 |
2426 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.035 | 9 parameters |
wR(F2) = 0.093 | 0 restraints |
S = 2.88 | Δρmax = 1.08 e Å−3 |
221 reflections | Δρmin = −0.76 e Å−3 |
Special details top
Refinement. The refinement has been carried out under assumption of presence of
obverse-reverse twinning with the refined domain-state proportions
0.9639 (7)/0.0361 (7). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
S1 | 0 | 0 | 0.23501 (17) | 0.0098 (8) | |
Gd1 | 0.333333 | 0.666667 | 0.166667 | 0.0079 (3) | |
K1 | 0 | 0 | 0 | 0.0159 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
S1 | 0.0090 (10) | 0.0090 (10) | 0.0113 (15) | 0.0045 (5) | 0 | 0 |
Gd1 | 0.0060 (4) | 0.0060 (4) | 0.0117 (5) | 0.0030 (2) | 0 | 0 |
K1 | 0.0169 (14) | 0.0169 (14) | 0.014 (2) | 0.0085 (7) | 0 | 0 |
Geometric parameters (Å, º) top
S1—S1i | 3.806 (4) | S1—Gd1 | 2.787 (2) |
S1—S1ii | 3.806 (4) | S1—K1vi | 3.188 (3) |
S1—S1iii | 3.806 (4) | S1—K1vii | 3.188 (3) |
S1—Gd1iv | 2.787 (2) | S1—K1viii | 3.188 (3) |
S1—Gd1v | 2.787 (2) | | |
| | | |
S1i—S1—S1ii | 64.67 (7) | K1vi—S1—K1vii | 79.37 (7) |
S1i—S1—S1iii | 64.67 (7) | K1vi—S1—K1viii | 79.37 (7) |
S1i—S1—Gd1iv | 46.93 (4) | K1vii—S1—K1viii | 79.37 (7) |
S1i—S1—Gd1v | 46.93 (4) | S1—Gd1—S1ix | 93.86 (6) |
S1i—S1—Gd1 | 95.65 (10) | S1—Gd1—S1x | 93.86 (6) |
S1i—S1—K1vi | 94.35 (4) | S1—Gd1—S1ii | 86.14 (6) |
S1i—S1—K1vii | 139.37 (2) | S1—Gd1—S1iii | 86.14 (6) |
S1i—S1—K1viii | 139.37 (2) | S1—Gd1—S1xi | 180.0 (5) |
S1ii—S1—S1iii | 64.67 (7) | S1ix—Gd1—S1x | 93.86 (6) |
S1ii—S1—Gd1iv | 46.93 (4) | S1ix—Gd1—S1ii | 86.14 (6) |
S1ii—S1—Gd1v | 95.65 (10) | S1ix—Gd1—S1iii | 180.0 (5) |
S1ii—S1—Gd1 | 46.93 (4) | S1ix—Gd1—S1xi | 86.14 (6) |
S1ii—S1—K1vi | 139.37 (2) | S1x—Gd1—S1ii | 180.0 (5) |
S1ii—S1—K1vii | 94.35 (4) | S1x—Gd1—S1iii | 86.14 (6) |
S1ii—S1—K1viii | 139.37 (2) | S1x—Gd1—S1xi | 86.14 (6) |
S1iii—S1—Gd1iv | 95.65 (10) | S1ii—Gd1—S1iii | 93.86 (6) |
S1iii—S1—Gd1v | 46.93 (4) | S1ii—Gd1—S1xi | 93.86 (6) |
S1iii—S1—Gd1 | 46.93 (4) | S1iii—Gd1—S1xi | 93.86 (6) |
S1iii—S1—K1vi | 139.37 (2) | S1xii—K1—S1xiii | 79.37 (5) |
S1iii—S1—K1vii | 139.37 (2) | S1xii—K1—S1xiv | 79.37 (5) |
S1iii—S1—K1viii | 94.35 (4) | S1xii—K1—S1i | 100.63 (5) |
Gd1iv—S1—Gd1v | 93.86 (9) | S1xii—K1—S1ii | 100.63 (5) |
Gd1iv—S1—Gd1 | 93.86 (9) | S1xii—K1—S1iii | 180.0 (5) |
Gd1iv—S1—K1vi | 92.97 (2) | S1xiii—K1—S1xiv | 79.37 (5) |
Gd1iv—S1—K1vii | 92.97 (2) | S1xiii—K1—S1i | 100.63 (5) |
Gd1iv—S1—K1viii | 170.00 (11) | S1xiii—K1—S1ii | 180.0 (5) |
Gd1v—S1—Gd1 | 93.86 (9) | S1xiii—K1—S1iii | 100.63 (5) |
Gd1v—S1—K1vi | 92.97 (2) | S1xiv—K1—S1i | 180.0 (5) |
Gd1v—S1—K1vii | 170.00 (11) | S1xiv—K1—S1ii | 100.63 (5) |
Gd1v—S1—K1viii | 92.97 (2) | S1xiv—K1—S1iii | 100.63 (5) |
Gd1—S1—K1vi | 170.00 (11) | S1i—K1—S1ii | 79.37 (5) |
Gd1—S1—K1vii | 92.97 (2) | S1i—K1—S1iii | 79.37 (5) |
Gd1—S1—K1viii | 92.97 (2) | S1ii—K1—S1iii | 79.37 (5) |
Symmetry codes: (i) y−1/3, x−2/3, −z+1/3; (ii) y−1/3, x+1/3, −z+1/3; (iii) y+2/3, x+1/3, −z+1/3; (iv) x−1, y−1, z; (v) x, y−1, z; (vi) x−1/3, y−2/3, z+1/3; (vii) x−1/3, y+1/3, z+1/3; (viii) x+2/3, y+1/3, z+1/3; (ix) x, y+1, z; (x) x+1, y+1, z; (xi) y+2/3, x+4/3, −z+1/3; (xii) x−2/3, y−1/3, z−1/3; (xiii) x+1/3, y−1/3, z−1/3; (xiv) x+1/3, y+2/3, z−1/3. |
(V) Potassium lutetium sulfide
top
Crystal data top
KLuS2 | Dx = 4.690 Mg m−3 |
Mr = 278.2 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, R3m | Cell parameters from 797 reflections |
Hall symbol: -R 3 2" | θ = 5.6–29.0° |
a = 3.9490 (4) Å | µ = 26.93 mm−1 |
c = 21.871 (3) Å | T = 301 K |
V = 295.37 (6) Å3 | Plate, yellow |
Z = 3 | 0.29 × 0.21 × 0.08 mm |
F(000) = 366 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 126 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 126 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.061 |
ω scans | θmax = 29.1°, θmin = 5.6° |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | h = −5→5 |
Tmin = 0.049, Tmax = 0.223 | k = −5→4 |
981 measured reflections | l = −28→28 |
Refinement top
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.024 | 0 constraints |
wR(F2) = 0.056 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 1.85 | (Δ/σ)max = 0.002 |
126 reflections | Δρmax = 2.01 e Å−3 |
8 parameters | Δρmin = −1.42 e Å−3 |
Crystal data top
KLuS2 | Z = 3 |
Mr = 278.2 | Mo Kα radiation |
Trigonal, R3m | µ = 26.93 mm−1 |
a = 3.9490 (4) Å | T = 301 K |
c = 21.871 (3) Å | 0.29 × 0.21 × 0.08 mm |
V = 295.37 (6) Å3 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 126 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 126 reflections with I > 3σ(I) |
Tmin = 0.049, Tmax = 0.223 | Rint = 0.061 |
981 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.024 | 8 parameters |
wR(F2) = 0.056 | 0 restraints |
S = 1.85 | Δρmax = 2.01 e Å−3 |
126 reflections | Δρmin = −1.42 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Lu1 | 0.333333 | 0.666667 | 0.166667 | 0.0116 (3) | |
K1 | 0 | 0 | 0 | 0.0174 (11) | |
S1 | 0 | 0 | 0.23369 (15) | 0.0111 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Lu1 | 0.0090 (3) | 0.0090 (3) | 0.0169 (4) | 0.00450 (17) | 0 | 0 |
K1 | 0.0177 (13) | 0.0177 (13) | 0.0169 (18) | 0.0089 (7) | 0 | 0 |
S1 | 0.0090 (9) | 0.0090 (9) | 0.0151 (14) | 0.0045 (5) | 0 | 0 |
Crystal data top
KS2Y | Dx = 3.121 Mg m−3 |
Mr = 192.1 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, R3m | Cell parameters from 411 reflections |
Hall symbol: -R 3 2" | θ = 5.6–28.9° |
a = 4.0216 (5) Å | µ = 16.07 mm−1 |
c = 21.884 (4) Å | T = 293 K |
V = 306.52 (8) Å3 | Plate, colourless |
Z = 3 | 0.18 × 0.11 × 0.06 mm |
F(000) = 270 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 125 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 121 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.023 |
Detector resolution: 10.3784 pixels mm-1 | θmax = 29.3°, θmin = 5.6° |
ω scans | h = −5→4 |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | k = −4→3 |
Tmin = 0.229, Tmax = 0.477 | l = −28→28 |
512 measured reflections | |
Refinement top
Refinement on F2 | 0 constraints |
R[F2 > 2σ(F2)] = 0.020 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
wR(F2) = 0.050 | (Δ/σ)max = 0.001 |
S = 1.45 | Δρmax = 0.43 e Å−3 |
125 reflections | Δρmin = −0.69 e Å−3 |
9 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 680 (60) |
Crystal data top
KS2Y | Z = 3 |
Mr = 192.1 | Mo Kα radiation |
Trigonal, R3m | µ = 16.07 mm−1 |
a = 4.0216 (5) Å | T = 293 K |
c = 21.884 (4) Å | 0.18 × 0.11 × 0.06 mm |
V = 306.52 (8) Å3 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 125 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 121 reflections with I > 3σ(I) |
Tmin = 0.229, Tmax = 0.477 | Rint = 0.023 |
512 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.020 | 9 parameters |
wR(F2) = 0.050 | 0 restraints |
S = 1.45 | Δρmax = 0.43 e Å−3 |
125 reflections | Δρmin = −0.69 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Y1 | 0.333333 | 0.666667 | 0.166667 | 0.0079 (3) | |
K1 | 0 | 0 | 0 | 0.0182 (6) | |
S1 | 0 | 0 | 0.23444 (8) | 0.0124 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Y1 | 0.0076 (4) | 0.0076 (4) | 0.0086 (5) | 0.00381 (19) | 0 | 0 |
K1 | 0.0202 (7) | 0.0202 (7) | 0.0142 (11) | 0.0101 (3) | 0 | 0 |
S1 | 0.0130 (5) | 0.0130 (5) | 0.0111 (9) | 0.0065 (3) | 0 | 0 |
Geometric parameters (Å, º) top
Y1—S1 | 2.7552 (12) | K1—S1ix | 3.1740 (14) |
Y1—S1i | 2.7552 (10) | K1—S1iii | 3.1740 (13) |
Y1—S1ii | 2.7552 (12) | K1—S1iv | 3.1740 (14) |
Y1—S1iii | 2.7552 (12) | S1—Y1x | 2.7552 (12) |
Y1—S1iv | 2.7552 (10) | S1—Y1xi | 2.7552 (10) |
Y1—S1v | 2.7552 (12) | S1—Y1 | 2.7552 (12) |
K1—S1vi | 3.1740 (14) | S1—K1xii | 3.1740 (14) |
K1—S1vii | 3.1740 (13) | S1—K1xiii | 3.1740 (13) |
K1—S1viii | 3.1740 (14) | S1—K1xiv | 3.1740 (14) |
| | | |
S1—Y1—S1i | 93.74 (3) | S1viii—K1—S1iv | 101.38 (3) |
S1—Y1—S1ii | 93.74 (3) | S1ix—K1—S1iii | 78.62 (3) |
S1—Y1—S1iii | 86.26 (3) | S1ix—K1—S1iv | 78.62 (3) |
S1—Y1—S1iv | 86.26 (3) | S1iii—K1—S1iv | 78.62 (3) |
S1—Y1—S1v | 180.0 (5) | Y1x—S1—Y1xi | 93.74 (4) |
S1i—Y1—S1ii | 93.74 (3) | Y1x—S1—Y1 | 93.74 (4) |
S1i—Y1—S1iii | 86.26 (3) | Y1x—S1—K1xii | 93.371 (15) |
S1i—Y1—S1iv | 180.0 (5) | Y1x—S1—K1xiii | 93.371 (13) |
S1i—Y1—S1v | 86.26 (3) | Y1x—S1—K1xiv | 169.58 (5) |
S1ii—Y1—S1iii | 180.0 (5) | Y1x—S1—S1ix | 46.87 (2) |
S1ii—Y1—S1iv | 86.26 (3) | Y1x—S1—S1iii | 46.87 (2) |
S1ii—Y1—S1v | 86.26 (3) | Y1x—S1—S1iv | 95.48 (5) |
S1iii—Y1—S1iv | 93.74 (3) | Y1xi—S1—Y1 | 93.74 (4) |
S1iii—Y1—S1v | 93.74 (3) | Y1xi—S1—K1xii | 93.371 (13) |
S1iv—Y1—S1v | 93.74 (3) | Y1xi—S1—K1xiii | 169.58 (5) |
S1vi—K1—S1vii | 78.62 (3) | Y1xi—S1—K1xiv | 93.371 (13) |
S1vi—K1—S1viii | 78.62 (3) | Y1—S1—K1xii | 169.58 (5) |
S1vi—K1—S1ix | 101.38 (3) | Y1—S1—K1xiii | 93.371 (13) |
S1vi—K1—S1iii | 101.38 (3) | Y1—S1—K1xiv | 93.371 (15) |
S1vi—K1—S1iv | 180.0 (5) | K1xii—S1—K1xiii | 78.62 (4) |
S1vii—K1—S1viii | 78.62 (3) | K1xii—S1—K1xiv | 78.62 (4) |
S1vii—K1—S1ix | 101.38 (3) | K1xii—S1—S1ix | 94.94 (2) |
S1vii—K1—S1iii | 180.0 (5) | K1xii—S1—S1iii | 139.672 (13) |
S1vii—K1—S1iv | 101.38 (3) | K1xii—S1—S1iv | 139.672 (11) |
S1viii—K1—S1ix | 180.0 (5) | K1xiii—S1—K1xiv | 78.62 (4) |
S1viii—K1—S1iii | 101.38 (3) | | |
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) y−1/3, x+1/3, −z+1/3; (iv) y+2/3, x+1/3, −z+1/3; (v) y+2/3, x+4/3, −z+1/3; (vi) x−2/3, y−1/3, z−1/3; (vii) x+1/3, y−1/3, z−1/3; (viii) x+1/3, y+2/3, z−1/3; (ix) y−1/3, x−2/3, −z+1/3; (x) x−1, y−1, z; (xi) x, y−1, z; (xii) x−1/3, y−2/3, z+1/3; (xiii) x−1/3, y+1/3, z+1/3; (xiv) x+2/3, y+1/3, z+1/3. |
(VII) Rubidium yttrium sulfide
top
Crystal data top
RbYS2 | Dx = 3.673 Mg m−3 |
Mr = 238.49 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, R3m | Cell parameters from 1155 reflections |
Hall symbol: -R 3 2" | θ = 5.4–29.0° |
a = 4.0444 (3) Å | µ = 25.48 mm−1 |
c = 22.8267 (16) Å | T = 302 K |
V = 323.36 (4) Å3 | Plate, colourless |
Z = 3 | 0.45 × 0.31 × 0.04 mm |
F(000) = 324 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 140 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 131 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.059 |
Detector resolution: 10.3784 pixels mm-1 | θmax = 29.1°, θmin = 5.4° |
ω–scans | h = −5→5 |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | k = −5→5 |
Tmin = 0.018, Tmax = 0.512 | l = −30→30 |
1568 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.035 | 0 constraints |
wR(F2) = 0.098 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 2.98 | (Δ/σ)max = 0.004 |
140 reflections | Δρmax = 1.64 e Å−3 |
8 parameters | Δρmin = −2.42 e Å−3 |
Crystal data top
RbYS2 | Z = 3 |
Mr = 238.49 | Mo Kα radiation |
Trigonal, R3m | µ = 25.48 mm−1 |
a = 4.0444 (3) Å | T = 302 K |
c = 22.8267 (16) Å | 0.45 × 0.31 × 0.04 mm |
V = 323.36 (4) Å3 | |
Data collection top
Xcalibur, Gemini ultra diffractometer | 140 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 131 reflections with I > 3σ(I) |
Tmin = 0.018, Tmax = 0.512 | Rint = 0.059 |
1568 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.035 | 8 parameters |
wR(F2) = 0.098 | 0 restraints |
S = 2.98 | Δρmax = 1.64 e Å−3 |
140 reflections | Δρmin = −2.42 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Y1 | 0.333333 | 0.666667 | 0.166667 | 0.0047 (5) | |
Rb1 | 0 | 0 | 0 | 0.0156 (6) | |
S1 | 0 | 1 | 0.23090 (15) | 0.0135 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Y1 | 0.0043 (6) | 0.0043 (6) | 0.0055 (8) | 0.0021 (3) | 0 | 0 |
Rb1 | 0.0167 (7) | 0.0167 (7) | 0.0133 (9) | 0.0084 (3) | 0 | 0 |
S1 | 0.0137 (9) | 0.0137 (9) | 0.0131 (15) | 0.0069 (5) | 0 | 0 |
(VIII) Sodium lanthanum sulfide
top
Crystal data top
LaNaS2 | Dx = 3.697 Mg m−3 |
Mr = 226 | Mo Kα radiation, λ = 0.7107 Å |
Cubic, Fm3m | Cell parameters from 706 reflections |
Hall symbol: -F 4 2 3 | θ = 6.0–27.7° |
a = 5.8766 (7) Å | µ = 11.41 mm−1 |
V = 202.94 (4) Å3 | T = 301 K |
Z = 2 | Prisma, colourless |
F(000) = 200 | 0.26 × 0.07 × 0.05 mm |
Data collection top
Xcalibur, Gemini ultra diffractometer | 25 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 25 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.053 |
Detector resolution: 10.3784 pixels mm-1 | θmax = 27.7°, θmin = 6.0° |
ω scans | h = −7→7 |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | k = −7→7 |
Tmin = 0.152, Tmax = 0.509 | l = −7→7 |
738 measured reflections | |
Refinement top
Refinement on F2 | 1 constraint |
R[F2 > 2σ(F2)] = 0.012 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
wR(F2) = 0.028 | (Δ/σ)max = 0.0003 |
S = 1.48 | Δρmax = 0.15 e Å−3 |
25 reflections | Δρmin = −0.27 e Å−3 |
4 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 3800 (300) |
Crystal data top
LaNaS2 | Z = 2 |
Mr = 226 | Mo Kα radiation |
Cubic, Fm3m | µ = 11.41 mm−1 |
a = 5.8766 (7) Å | T = 301 K |
V = 202.94 (4) Å3 | 0.26 × 0.07 × 0.05 mm |
Data collection top
Xcalibur, Gemini ultra diffractometer | 25 independent reflections |
Absorption correction: analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | 25 reflections with I > 3σ(I) |
Tmin = 0.152, Tmax = 0.509 | Rint = 0.053 |
738 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.012 | 4 parameters |
wR(F2) = 0.028 | 0 restraints |
S = 1.48 | Δρmax = 0.15 e Å−3 |
25 reflections | Δρmin = −0.27 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
La1 | 0 | 0 | 0 | 0.0139 (3) | 0.5 |
Na1 | 0 | 0 | 0 | 0.0139 (3) | 0.5 |
S1 | 0.5 | 0.5 | 0.5 | 0.0148 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
La1 | 0.0139 (6) | 0.0139 (6) | 0.0139 (6) | 0 | 0 | 0 |
Na1 | 0.0139 (6) | 0.0139 (6) | 0.0139 (6) | 0 | 0 | 0 |
S1 | 0.0148 (7) | 0.0148 (7) | 0.0148 (7) | 0 | 0 | 0 |
Geometric parameters (Å, º) top
La1—Na1 | 0 | Na1—S1i | 2.9383 (7) |
La1—S1i | 2.9383 (7) | Na1—S1ii | 2.9383 (7) |
La1—S1ii | 2.9383 (7) | Na1—S1iii | 2.9383 (7) |
La1—S1iii | 2.9383 (7) | Na1—S1iv | 2.9383 (7) |
La1—S1iv | 2.9383 (7) | Na1—S1v | 2.9383 (7) |
La1—S1v | 2.9383 (7) | Na1—S1vi | 2.9383 (7) |
La1—S1vi | 2.9383 (7) | | |
| | | |
Na1—La1—S1i | 0 | La1viii—S1—Na1vii | 180 |
Na1—La1—S1ii | 0 | La1viii—S1—Na1viii | 0 |
Na1—La1—S1iii | 0 | La1viii—S1—Na1ix | 90 |
Na1—La1—S1iv | 0 | La1viii—S1—Na1x | 90 |
Na1—La1—S1v | 0 | La1viii—S1—Na1xi | 90 |
Na1—La1—S1vi | 0 | La1viii—S1—Na1xii | 90 |
S1i—La1—S1ii | 180 | La1ix—S1—La1x | 180 |
S1i—La1—S1iii | 90 | La1ix—S1—La1xi | 90 |
S1i—La1—S1iv | 90 | La1ix—S1—La1xii | 90 |
S1i—La1—S1v | 90 | La1ix—S1—Na1vii | 90 |
S1i—La1—S1vi | 90 | La1ix—S1—Na1viii | 90 |
S1ii—La1—S1iii | 90 | La1ix—S1—Na1ix | 0 |
S1ii—La1—S1iv | 90 | La1ix—S1—Na1x | 180 |
S1ii—La1—S1v | 90 | La1ix—S1—Na1xi | 90 |
S1ii—La1—S1vi | 90 | La1ix—S1—Na1xii | 90 |
S1iii—La1—S1iv | 180 | La1x—S1—La1xi | 90 |
S1iii—La1—S1v | 90 | La1x—S1—La1xii | 90 |
S1iii—La1—S1vi | 90 | La1x—S1—Na1vii | 90 |
S1iv—La1—S1v | 90 | La1x—S1—Na1viii | 90 |
S1iv—La1—S1vi | 90 | La1x—S1—Na1ix | 180 |
S1v—La1—S1vi | 180 | La1x—S1—Na1x | 0 |
S1i—Na1—S1ii | 180 | La1x—S1—Na1xi | 90 |
S1i—Na1—S1iii | 90 | La1x—S1—Na1xii | 90 |
S1i—Na1—S1iv | 90 | La1xi—S1—La1xii | 180 |
S1i—Na1—S1v | 90 | La1xi—S1—Na1vii | 90 |
S1i—Na1—S1vi | 90 | La1xi—S1—Na1viii | 90 |
S1ii—Na1—S1iii | 90 | La1xi—S1—Na1ix | 90 |
S1ii—Na1—S1iv | 90 | La1xi—S1—Na1x | 90 |
S1ii—Na1—S1v | 90 | La1xi—S1—Na1xi | 0 |
S1ii—Na1—S1vi | 90 | La1xi—S1—Na1xii | 180 |
S1iii—Na1—S1iv | 180 | La1xii—S1—Na1vii | 90 |
S1iii—Na1—S1v | 90 | La1xii—S1—Na1viii | 90 |
S1iii—Na1—S1vi | 90 | La1xii—S1—Na1ix | 90 |
S1iv—Na1—S1v | 90 | La1xii—S1—Na1x | 90 |
S1iv—Na1—S1vi | 90 | La1xii—S1—Na1xi | 180 |
S1v—Na1—S1vi | 180 | La1xii—S1—Na1xii | 0 |
La1vii—S1—La1viii | 180 | Na1vii—S1—Na1viii | 180 |
La1vii—S1—La1ix | 90 | Na1vii—S1—Na1ix | 90 |
La1vii—S1—La1x | 90 | Na1vii—S1—Na1x | 90 |
La1vii—S1—La1xi | 90 | Na1vii—S1—Na1xi | 90 |
La1vii—S1—La1xii | 90 | Na1vii—S1—Na1xii | 90 |
La1vii—S1—Na1vii | 0 | Na1viii—S1—Na1ix | 90 |
La1vii—S1—Na1viii | 180 | Na1viii—S1—Na1x | 90 |
La1vii—S1—Na1ix | 90 | Na1viii—S1—Na1xi | 90 |
La1vii—S1—Na1x | 90 | Na1viii—S1—Na1xii | 90 |
La1vii—S1—Na1xi | 90 | Na1ix—S1—Na1x | 180 |
La1vii—S1—Na1xii | 90 | Na1ix—S1—Na1xi | 90 |
La1viii—S1—La1ix | 90 | Na1ix—S1—Na1xii | 90 |
La1viii—S1—La1x | 90 | Na1x—S1—Na1xi | 90 |
La1viii—S1—La1xi | 90 | Na1x—S1—Na1xii | 90 |
La1viii—S1—La1xii | 90 | Na1xi—S1—Na1xii | 180 |
Symmetry codes: (i) x−1, y−1/2, z−1/2; (ii) x, y−1/2, z−1/2; (iii) x−1/2, y−1, z−1/2; (iv) x−1/2, y, z−1/2; (v) x−1/2, y−1/2, z−1; (vi) x−1/2, y−1/2, z; (vii) x, y+1/2, z+1/2; (viii) x+1, y+1/2, z+1/2; (ix) x+1/2, y, z+1/2; (x) x+1/2, y+1, z+1/2; (xi) x+1/2, y+1/2, z; (xii) x+1/2, y+1/2, z+1. |
Experimental details
| (I) | (II) | (III) | (IV) |
Crystal data |
Chemical formula | KLaS2 | KPrS2 | EuKS2 | GdKS2 |
Mr | 242.1 | 244.1 | 255.2 | 260.5 |
Crystal system, space group | Trigonal, R3m | Trigonal, R3m | Trigonal, R3m | Trigonal, R3m |
Temperature (K) | 300 | 302 | 302 | 303 |
a, b, c (Å) | 4.2651 (4), 4.2651 (4), 21.929 (3) | 4.1925 (3), 4.1925 (3), 21.8920 (14) | 4.0981 (3), 4.0981 (3), 21.8212 (15) | 4.0715 (7), 4.0715 (7), 21.901 (4) |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 345.47 (7) | 333.24 (4) | 317.38 (4) | 314.41 (10) |
Z | 3 | 3 | 3 | 3 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 10.87 | 12.62 | 16.56 | 17.57 |
Crystal size (mm) | 0.16 × 0.11 × 0.04 | 0.52 × 0.21 × 0.07 | 0.27 × 0.14 × 0.12 | 0.66 × 0.38 × 0.04 |
|
Data collection |
Diffractometer | Xcalibur, Gemini ultra diffractometer | Xcalibur, Gemini ultra diffractometer | Xcalibur, Gemini ultra diffractometer | Xcalibur, Gemini ultra diffractometer |
Absorption correction | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). |
Tmin, Tmax | 0.377, 0.646 | 0.098, 0.454 | 0.049, 0.220 | 0.016, 0.497 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 909, 226, 224 | 3338, 306, 264 | 1970, 177, 177 | 2426, 221, 216 |
Rint | 0.046 | 0.027 | 0.030 | 0.058 |
(sin θ/λ)max (Å−1) | 0.682 | 0.760 | 0.754 | 0.686 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.028, 0.073, 2.03 | 0.016, 0.056, 1.78 | 0.010, 0.025, 0.90 | 0.035, 0.093, 2.88 |
No. of reflections | 226 | 306 | 177 | 221 |
No. of parameters | 9 | 10 | 9 | 9 |
Δρmax, Δρmin (e Å−3) | 2.50, −1.72 | 0.21, −0.36 | 0.44, −0.38 | 1.08, −0.76 |
| (V) | (VI) | (VII) | (VIII) |
Crystal data |
Chemical formula | KLuS2 | KS2Y | RbYS2 | LaNaS2 |
Mr | 278.2 | 192.1 | 238.49 | 226 |
Crystal system, space group | Trigonal, R3m | Trigonal, R3m | Trigonal, R3m | Cubic, Fm3m |
Temperature (K) | 301 | 293 | 302 | 301 |
a, b, c (Å) | 3.9490 (4), 3.9490 (4), 21.871 (3) | 4.0216 (5), 4.0216 (5), 21.884 (4) | 4.0444 (3), 4.0444 (3), 22.8267 (16) | 5.8766 (7), 5.8766 (7), 5.8766 (7) |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 |
V (Å3) | 295.37 (6) | 306.52 (8) | 323.36 (4) | 202.94 (4) |
Z | 3 | 3 | 3 | 2 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 26.93 | 16.07 | 25.48 | 11.41 |
Crystal size (mm) | 0.29 × 0.21 × 0.08 | 0.18 × 0.11 × 0.06 | 0.45 × 0.31 × 0.04 | 0.26 × 0.07 × 0.05 |
|
Data collection |
Diffractometer | Xcalibur, Gemini ultra diffractometer | Xcalibur, Gemini ultra diffractometer | Xcalibur, Gemini ultra diffractometer | Xcalibur, Gemini ultra diffractometer |
Absorption correction | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). | Analytical CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995). |
Tmin, Tmax | 0.049, 0.223 | 0.229, 0.477 | 0.018, 0.512 | 0.152, 0.509 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 981, 126, 126 | 512, 125, 121 | 1568, 140, 131 | 738, 25, 25 |
Rint | 0.061 | 0.023 | 0.059 | 0.053 |
(sin θ/λ)max (Å−1) | 0.684 | 0.689 | 0.683 | 0.654 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.024, 0.056, 1.85 | 0.020, 0.050, 1.45 | 0.035, 0.098, 2.98 | 0.012, 0.028, 1.48 |
No. of reflections | 126 | 125 | 140 | 25 |
No. of parameters | 8 | 9 | 8 | 4 |
Δρmax, Δρmin (e Å−3) | 2.01, −1.42 | 0.43, −0.69 | 1.64, −2.42 | 0.15, −0.27 |
Selected bond lengths (Å) for (II) topPr1—S2 | 2.8592 (9) | K1—S2viii | 3.2222 (10) |
Pr1—S2i | 2.8592 (8) | K1—S2ix | 3.2222 (10) |
Pr1—S2ii | 2.8592 (9) | K1—S2iii | 3.2222 (10) |
Pr1—S2iii | 2.8592 (9) | K1—S2iv | 3.2222 (10) |
Pr1—S2iv | 2.8592 (8) | S2—S2ix | 3.8887 (16) |
Pr1—S2v | 2.8592 (9) | S2—S2iii | 3.8887 (16) |
K1—S2vi | 3.2222 (10) | S2—S2iv | 3.8887 (16) |
K1—S2vii | 3.2222 (10) | | |
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) y−1/3, x+1/3, −z+1/3; (iv) y+2/3, x+1/3, −z+1/3; (v) y+2/3, x+4/3, −z+1/3; (vi) x−2/3, y−1/3, z−1/3; (vii) x+1/3, y−1/3, z−1/3; (viii) x+1/3, y+2/3, z−1/3; (ix) y−1/3, x−2/3, −z+1/3. |
Selected geometric parameters (Å, º) for (III) topEu1—S2 | 2.8009 (7) | K1—S2viii | 3.1889 (8) |
Eu1—S2i | 2.8009 (5) | K1—S2ix | 3.1889 (8) |
Eu1—S2ii | 2.8009 (7) | K1—S2iii | 3.1889 (7) |
Eu1—S2iii | 2.8009 (7) | K1—S2iv | 3.1889 (8) |
Eu1—S2iv | 2.8009 (5) | S2—S2ix | 3.8191 (11) |
Eu1—S2v | 2.8009 (7) | S2—S2iii | 3.8191 (11) |
K1—S2vi | 3.1889 (8) | S2—S2iv | 3.8191 (11) |
K1—S2vii | 3.1889 (7) | | |
| | | |
S2—Eu1—S2i | 94.037 (16) | Eu1x—S2—K1xiii | 92.602 (6) |
S2—Eu1—S2ii | 94.037 (17) | Eu1x—S2—K1xiv | 170.25 (3) |
S2—Eu1—S2iii | 85.964 (17) | Eu1x—S2—S2ix | 47.018 (11) |
S2—Eu1—S2iv | 85.963 (16) | Eu1x—S2—S2iii | 47.018 (12) |
S2—Eu1—S2v | 180 | Eu1x—S2—S2iv | 95.93 (3) |
S2i—Eu1—S2ii | 94.037 (16) | Eu1xi—S2—Eu1 | 94.04 (2) |
S2i—Eu1—S2iii | 85.964 (16) | Eu1xi—S2—K1xii | 92.602 (6) |
S2i—Eu1—S2iv | 180 | Eu1xi—S2—K1xiii | 170.25 (3) |
S2i—Eu1—S2v | 85.964 (16) | Eu1xi—S2—K1xiv | 92.602 (6) |
S2ii—Eu1—S2iii | 180 | Eu1xi—S2—S2ix | 47.018 (12) |
S2ii—Eu1—S2iv | 85.963 (16) | Eu1xi—S2—S2iii | 95.93 (3) |
S2ii—Eu1—S2v | 85.964 (17) | Eu1xi—S2—S2iv | 47.018 (12) |
S2iii—Eu1—S2iv | 94.036 (16) | Eu1—S2—K1xii | 170.25 (3) |
S2iii—Eu1—S2v | 94.036 (17) | Eu1—S2—K1xiii | 92.602 (6) |
S2iv—Eu1—S2v | 94.036 (16) | Eu1—S2—K1xiv | 92.602 (8) |
S2vi—K1—S2vii | 79.967 (14) | Eu1—S2—S2ix | 95.93 (3) |
S2vi—K1—S2viii | 79.967 (15) | Eu1—S2—S2iii | 47.018 (12) |
S2vi—K1—S2ix | 100.033 (15) | Eu1—S2—S2iv | 47.018 (11) |
S2vi—K1—S2iii | 100.033 (14) | K1xii—S2—K1xiii | 79.97 (2) |
S2vi—K1—S2iv | 180 | K1xii—S2—K1xiv | 79.97 (2) |
S2vii—K1—S2viii | 79.967 (14) | K1xii—S2—S2ix | 93.819 (12) |
S2vii—K1—S2ix | 100.033 (14) | K1xii—S2—S2iii | 139.122 (7) |
S2vii—K1—S2iii | 180 | K1xii—S2—S2iv | 139.122 (6) |
S2vii—K1—S2iv | 100.033 (14) | K1xiii—S2—K1xiv | 79.97 (2) |
S2viii—K1—S2ix | 180 | K1xiii—S2—S2ix | 139.122 (7) |
S2viii—K1—S2iii | 100.033 (14) | K1xiii—S2—S2iii | 93.819 (10) |
S2viii—K1—S2iv | 100.033 (15) | K1xiii—S2—S2iv | 139.122 (7) |
S2ix—K1—S2iii | 79.967 (14) | K1xiv—S2—S2ix | 139.122 (6) |
S2ix—K1—S2iv | 79.967 (15) | K1xiv—S2—S2iii | 139.122 (7) |
S2iii—K1—S2iv | 79.967 (14) | K1xiv—S2—S2iv | 93.819 (12) |
Eu1x—S2—Eu1xi | 94.04 (2) | S2ix—S2—S2iii | 64.895 (18) |
Eu1x—S2—Eu1 | 94.04 (2) | S2ix—S2—S2iv | 64.895 (18) |
Eu1x—S2—K1xii | 92.602 (8) | S2iii—S2—S2iv | 64.895 (18) |
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) y−1/3, x+1/3, −z+1/3; (iv) y+2/3, x+1/3, −z+1/3; (v) y+2/3, x+4/3, −z+1/3; (vi) x−2/3, y−1/3, z−1/3; (vii) x+1/3, y−1/3, z−1/3; (viii) x+1/3, y+2/3, z−1/3; (ix) y−1/3, x−2/3, −z+1/3; (x) x−1, y−1, z; (xi) x, y−1, z; (xii) x−1/3, y−2/3, z+1/3; (xiii) x−1/3, y+1/3, z+1/3; (xiv) x+2/3, y+1/3, z+1/3. |
Selected geometric parameters (Å, º) for (VIII) topLa1—Na1 | 0 | Na1—S1i | 2.9383 (7) |
La1—S1i | 2.9383 (7) | Na1—S1ii | 2.9383 (7) |
La1—S1ii | 2.9383 (7) | Na1—S1iii | 2.9383 (7) |
La1—S1iii | 2.9383 (7) | Na1—S1iv | 2.9383 (7) |
La1—S1iv | 2.9383 (7) | Na1—S1v | 2.9383 (7) |
La1—S1v | 2.9383 (7) | Na1—S1vi | 2.9383 (7) |
La1—S1vi | 2.9383 (7) | | |
| | | |
Na1—La1—S1i | 0 | La1viii—S1—Na1vii | 180 |
Na1—La1—S1ii | 0 | La1viii—S1—Na1viii | 0 |
Na1—La1—S1iii | 0 | La1viii—S1—Na1ix | 90 |
Na1—La1—S1iv | 0 | La1viii—S1—Na1x | 90 |
Na1—La1—S1v | 0 | La1viii—S1—Na1xi | 90 |
Na1—La1—S1vi | 0 | La1viii—S1—Na1xii | 90 |
S1i—La1—S1ii | 180 | La1ix—S1—La1x | 180 |
S1i—La1—S1iii | 90 | La1ix—S1—La1xi | 90 |
S1i—La1—S1iv | 90 | La1ix—S1—La1xii | 90 |
S1i—La1—S1v | 90 | La1ix—S1—Na1vii | 90 |
S1i—La1—S1vi | 90 | La1ix—S1—Na1viii | 90 |
S1ii—La1—S1iii | 90 | La1ix—S1—Na1ix | 0 |
S1ii—La1—S1iv | 90 | La1ix—S1—Na1x | 180 |
S1ii—La1—S1v | 90 | La1ix—S1—Na1xi | 90 |
S1ii—La1—S1vi | 90 | La1ix—S1—Na1xii | 90 |
S1iii—La1—S1iv | 180 | La1x—S1—La1xi | 90 |
S1iii—La1—S1v | 90 | La1x—S1—La1xii | 90 |
S1iii—La1—S1vi | 90 | La1x—S1—Na1vii | 90 |
S1iv—La1—S1v | 90 | La1x—S1—Na1viii | 90 |
S1iv—La1—S1vi | 90 | La1x—S1—Na1ix | 180 |
S1v—La1—S1vi | 180 | La1x—S1—Na1x | 0 |
S1i—Na1—S1ii | 180 | La1x—S1—Na1xi | 90 |
S1i—Na1—S1iii | 90 | La1x—S1—Na1xii | 90 |
S1i—Na1—S1iv | 90 | La1xi—S1—La1xii | 180 |
S1i—Na1—S1v | 90 | La1xi—S1—Na1vii | 90 |
S1i—Na1—S1vi | 90 | La1xi—S1—Na1viii | 90 |
S1ii—Na1—S1iii | 90 | La1xi—S1—Na1ix | 90 |
S1ii—Na1—S1iv | 90 | La1xi—S1—Na1x | 90 |
S1ii—Na1—S1v | 90 | La1xi—S1—Na1xi | 0 |
S1ii—Na1—S1vi | 90 | La1xi—S1—Na1xii | 180 |
S1iii—Na1—S1iv | 180 | La1xii—S1—Na1vii | 90 |
S1iii—Na1—S1v | 90 | La1xii—S1—Na1viii | 90 |
S1iii—Na1—S1vi | 90 | La1xii—S1—Na1ix | 90 |
S1iv—Na1—S1v | 90 | La1xii—S1—Na1x | 90 |
S1iv—Na1—S1vi | 90 | La1xii—S1—Na1xi | 180 |
S1v—Na1—S1vi | 180 | La1xii—S1—Na1xii | 0 |
La1vii—S1—La1viii | 180 | Na1vii—S1—Na1viii | 180 |
La1vii—S1—La1ix | 90 | Na1vii—S1—Na1ix | 90 |
La1vii—S1—La1x | 90 | Na1vii—S1—Na1x | 90 |
La1vii—S1—La1xi | 90 | Na1vii—S1—Na1xi | 90 |
La1vii—S1—La1xii | 90 | Na1vii—S1—Na1xii | 90 |
La1vii—S1—Na1vii | 0 | Na1viii—S1—Na1ix | 90 |
La1vii—S1—Na1viii | 180 | Na1viii—S1—Na1x | 90 |
La1vii—S1—Na1ix | 90 | Na1viii—S1—Na1xi | 90 |
La1vii—S1—Na1x | 90 | Na1viii—S1—Na1xii | 90 |
La1vii—S1—Na1xi | 90 | Na1ix—S1—Na1x | 180 |
La1vii—S1—Na1xii | 90 | Na1ix—S1—Na1xi | 90 |
La1viii—S1—La1ix | 90 | Na1ix—S1—Na1xii | 90 |
La1viii—S1—La1x | 90 | Na1x—S1—Na1xi | 90 |
La1viii—S1—La1xi | 90 | Na1x—S1—Na1xii | 90 |
La1viii—S1—La1xii | 90 | Na1xi—S1—Na1xii | 180 |
Symmetry codes: (i) x−1, y−1/2, z−1/2; (ii) x, y−1/2, z−1/2; (iii) x−1/2, y−1, z−1/2; (iv) x−1/2, y, z−1/2; (v) x−1/2, y−1/2, z−1; (vi) x−1/2, y−1/2, z; (vii) x, y+1/2, z+1/2; (viii) x+1, y+1/2, z+1/2; (ix) x+1/2, y, z+1/2; (x) x+1/2, y+1, z+1/2; (xi) x+1/2, y+1/2, z; (xii) x+1/2, y+1/2, z+1. |
Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.