Thorium tin anti­monide, ThSn_0.2Sb_1.8

ThSn_0.2Sb_1.8 represents the upper limit of Sn substitution into ThSb₂. The Sn atoms enter the Sb site in the UAs₂-type or anti-Cu₂Sb-type (a binary variant of the PbFCl-type or ZrSiS-type) structure of ThSb₂, which is built up of layers of Th-centred monocapped square anti­prisms.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma]() = 0.000 Å
• Disorder in main residue
• R factor = 0.025
• wR factor = 0.066
• Data-to-parameter ratio = 23.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      43.00 Perc.

Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            gray
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
            Tmin and Tmax reported:      0.005     0.109
            Tmin and Tmax expected:      0.000     0.080
            RR =     86.984
            Please check that your absorption correction is appropriate.

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXTL.

thorium tin antimonide (1/0.2/1.8)

Crystal data

ThSn0.20Sb1.80	Dx = 9.047 Mg m^−3
Mr = 474.93	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4/nmm	Cell parameters from 2731 reflections
Hall symbol: -P 4a 2a	θ = 4.4–33.1°
a = 4.3501 (3) Å	µ = 57.52 mm^−1
c = 9.2129 (6) Å	T = 295 K
V = 174.34 (2) Å^3	Prism, gray
Z = 2	0.38 × 0.19 × 0.04 mm
F(000) = 384

Data collection

Bruker Platform/SMART 1000 CCD diffractometer	233 independent reflections
Radiation source: fine-focus sealed tube	233 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
φ and ω scans	θmax = 33.1°, θmin = 2.2°
Absorption correction: numerical (SHELXTL; Sheldrick, 2001)	h = −6→6
Tmin = 0.005, Tmax = 0.109	k = −6→6
2344 measured reflections	l = −13→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.025	w = 1/[σ^2(Fo^2) + (0.0244P)^2 + 2.4273P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.066	(Δ/σ)max < 0.001
S = 1.53	Δρmax = 2.90 e Å^−3
233 reflections	Δρmin = −4.13 e Å^−3
10 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.022 (2)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Th	0.2500	0.2500	0.27438 (6)	0.0084 (2)
Sn1	0.2500	0.2500	0.62988 (12)	0.0096 (3)	0.10
Sb1	0.2500	0.2500	0.62988 (12)	0.0096 (3)	0.90
Sn2	0.7500	0.2500	0.0000	0.0104 (3)	0.10
Sb2	0.7500	0.2500	0.0000	0.0104 (3)	0.90

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Th	0.0079 (3)	0.0079 (3)	0.0094 (3)	0.000	0.000	0.000
Sn1	0.0091 (3)	0.0091 (3)	0.0106 (5)	0.000	0.000	0.000
Sb1	0.0091 (3)	0.0091 (3)	0.0106 (5)	0.000	0.000	0.000
Sn2	0.0104 (4)	0.0104 (4)	0.0104 (5)	0.000	0.000	0.000
Sb2	0.0104 (4)	0.0104 (4)	0.0104 (5)	0.000	0.000	0.000

Geometric parameters (Å, º)

Th—Sb1^i	3.2000 (4)	Sn1—Th^iii	3.2000 (4)
Th—Sn1^i	3.2000 (4)	Sn1—Th^iv	3.2000 (4)
Th—Sb1^ii	3.2000 (4)	Sn2—Sb2^vii	3.0760 (2)
Th—Sn1^ii	3.2000 (4)	Sb2—Sb2^v	3.0760 (2)
Th—Sb1^iii	3.2000 (4)	Sn2—Sn2^vii	3.0760 (2)
Th—Sb1^iv	3.2000 (4)	Sn2—Sn2^v	3.0760 (2)
Th—Sn1^iv	3.2000 (4)	Sn2—Sb2^viii	3.0760 (2)
Th—Sn1^iii	3.2000 (4)	Sn2—Sb2^ix	3.0760 (2)
Th—Sb1	3.2752 (12)	Sn2—Sn2^ix	3.0760 (2)
Th—Sb2^v	3.3348 (4)	Sn2—Sn2^viii	3.0760 (2)
Th—Sb2^vi	3.3348 (4)	Sn2—Th^v	3.3348 (4)
Sn1—Th^i	3.2000 (4)	Sn2—Th^x	3.3348 (4)
Sn1—Th^ii	3.2000 (4)	Sn2—Th^viii	3.3348 (4)
Sb1^i—Th—Sn1^i	0.00 (4)	Sb2^vii—Sn2—Sn2^vii	0.0
Sb1^i—Th—Sb1^ii	148.00 (4)	Sb2^v—Sn2—Sn2^vii	180.0
Sn1^i—Th—Sb1^ii	148.00 (4)	Sb2^vii—Sn2—Sn2^v	180.0
Sb1^i—Th—Sn1^ii	148.00 (4)	Sb2^v—Sn2—Sn2^v	0.0
Sn1^i—Th—Sn1^ii	148.00 (4)	Sn2^vii—Sn2—Sn2^v	180.0
Sb1^ii—Th—Sn1^ii	0.0	Sb2^vii—Sn2—Sb2^viii	90.0
Sb1^i—Th—Sb1^iii	85.642 (11)	Sb2^v—Sn2—Sb2^viii	90.0
Sn1^i—Th—Sb1^iii	85.642 (11)	Sn2^vii—Sn2—Sb2^viii	90.0
Sb1^ii—Th—Sb1^iii	85.642 (11)	Sn2^v—Sn2—Sb2^viii	90.0
Sn1^ii—Th—Sb1^iii	85.642 (11)	Sb2^vii—Sn2—Sb2^ix	90.0
Sb1^i—Th—Sb1^iv	85.642 (11)	Sb2^v—Sn2—Sb2^ix	90.0
Sn1^i—Th—Sb1^iv	85.642 (11)	Sn2^vii—Sn2—Sb2^ix	90.0
Sb1^ii—Th—Sb1^iv	85.642 (11)	Sn2^v—Sn2—Sb2^ix	90.0
Sn1^ii—Th—Sb1^iv	85.642 (11)	Sb2^viii—Sn2—Sb2^ix	180.0
Sb1^iii—Th—Sb1^iv	148.00 (4)	Sb2^vii—Sn2—Sn2^ix	90.0
Sb1^i—Th—Sn1^iv	85.642 (11)	Sb2^v—Sn2—Sn2^ix	90.0
Sn1^i—Th—Sn1^iv	85.642 (11)	Sn2^vii—Sn2—Sn2^ix	90.0
Sb1^ii—Th—Sn1^iv	85.642 (11)	Sn2^v—Sn2—Sn2^ix	90.0
Sn1^ii—Th—Sn1^iv	85.642 (11)	Sb2^viii—Sn2—Sn2^ix	180.0
Sb1^iii—Th—Sn1^iv	148.00 (4)	Sb2^ix—Sn2—Sn2^ix	0.0
Sb1^iv—Th—Sn1^iv	0.00 (4)	Sb2^vii—Sn2—Sn2^viii	90.0
Sb1^i—Th—Sn1^iii	85.642 (11)	Sb2^v—Sn2—Sn2^viii	90.0
Sn1^i—Th—Sn1^iii	85.642 (11)	Sn2^vii—Sn2—Sn2^viii	90.0
Sb1^ii—Th—Sn1^iii	85.642 (11)	Sn2^v—Sn2—Sn2^viii	90.0
Sn1^ii—Th—Sn1^iii	85.642 (11)	Sb2^viii—Sn2—Sn2^viii	0.0
Sb1^iii—Th—Sn1^iii	0.0	Sb2^ix—Sn2—Sn2^viii	180.0
Sb1^iv—Th—Sn1^iii	148.00 (4)	Sn2^ix—Sn2—Sn2^viii	180.0
Sn1^iv—Th—Sn1^iii	148.00 (4)	Sb2^vii—Sn2—Th^v	117.465 (4)
Sb1^i—Th—Sn1	74.00 (2)	Sb2^v—Sn2—Th^v	62.535 (4)
Sn1^i—Th—Sn1	74.00 (2)	Sn2^vii—Sn2—Th^v	117.465 (4)
Sb1^ii—Th—Sn1	74.00 (2)	Sn2^v—Sn2—Th^v	62.535 (4)
Sn1^ii—Th—Sn1	74.00 (2)	Sb2^viii—Sn2—Th^v	117.465 (4)
Sb1^iii—Th—Sn1	74.00 (2)	Sb2^ix—Sn2—Th^v	62.535 (4)
Sb1^iv—Th—Sn1	74.00 (2)	Sn2^ix—Sn2—Th^v	62.535 (4)
Sn1^iv—Th—Sn1	74.00 (2)	Sn2^viii—Sn2—Th^v	117.465 (4)
Sn1^iii—Th—Sn1	74.00 (2)	Sb2^vii—Sn2—Th^x	62.535 (4)
Sb1^i—Th—Sb2^v	130.714 (19)	Sb2^v—Sn2—Th^x	117.465 (4)
Sn1^i—Th—Sb2^v	130.714 (19)	Sn2^vii—Sn2—Th^x	62.535 (4)
Sb1^ii—Th—Sb2^v	76.445 (17)	Sn2^v—Sn2—Th^x	117.465 (4)
Sn1^ii—Th—Sb2^v	76.445 (17)	Sb2^viii—Sn2—Th^x	117.465 (4)
Sb1^iii—Th—Sb2^v	130.714 (19)	Sb2^ix—Sn2—Th^x	62.535 (4)
Sb1^iv—Th—Sb2^v	76.445 (17)	Sn2^ix—Sn2—Th^x	62.535 (4)
Sn1^iv—Th—Sb2^v	76.445 (17)	Sn2^viii—Sn2—Th^x	117.465 (4)
Sn1^iii—Th—Sb2^v	130.714 (19)	Th^v—Sn2—Th^x	125.071 (8)
Sn1—Th—Sb2^v	139.290 (7)	Sb2^vii—Sn2—Th	117.465 (4)
Sb1^i—Th—Sb2^vi	130.714 (19)	Sb2^v—Sn2—Th	62.535 (4)
Sn1^i—Th—Sb2^vi	130.714 (19)	Sn2^vii—Sn2—Th	117.465 (4)
Sb1^ii—Th—Sb2^vi	76.445 (17)	Sn2^v—Sn2—Th	62.535 (4)
Sn1^ii—Th—Sb2^vi	76.445 (17)	Sb2^viii—Sn2—Th	62.535 (4)
Sb1^iii—Th—Sb2^vi	76.445 (17)	Sb2^ix—Sn2—Th	117.465 (4)
Sb1^iv—Th—Sb2^vi	130.714 (19)	Sn2^ix—Sn2—Th	117.465 (4)
Sn1^iv—Th—Sb2^vi	130.714 (19)	Sn2^viii—Sn2—Th	62.535 (4)
Sn1^iii—Th—Sb2^vi	76.445 (17)	Th^v—Sn2—Th	125.071 (8)
Sn1—Th—Sb2^vi	139.290 (7)	Th^x—Sn2—Th	81.421 (13)
Sb2^v—Th—Sb2^vi	54.929 (8)	Sb2^vii—Sn2—Th^viii	62.535 (4)
Th^i—Sn1—Th^ii	148.00 (4)	Sb2^v—Sn2—Th^viii	117.465 (4)
Th^i—Sn1—Th^iii	85.642 (11)	Sn2^vii—Sn2—Th^viii	62.535 (4)
Th^ii—Sn1—Th^iii	85.642 (11)	Sn2^v—Sn2—Th^viii	117.465 (4)
Th^i—Sn1—Th^iv	85.642 (11)	Sb2^viii—Sn2—Th^viii	62.535 (4)
Th^ii—Sn1—Th^iv	85.642 (11)	Sb2^ix—Sn2—Th^viii	117.465 (4)
Th^iii—Sn1—Th^iv	148.00 (4)	Sn2^ix—Sn2—Th^viii	117.465 (4)
Th^i—Sn1—Th	106.00 (2)	Sn2^viii—Sn2—Th^viii	62.535 (4)
Th^ii—Sn1—Th	106.00 (2)	Th^v—Sn2—Th^viii	81.421 (13)
Th^iii—Sn1—Th	106.00 (2)	Th^x—Sn2—Th^viii	125.071 (8)
Th^iv—Sn1—Th	106.00 (2)	Th—Sn2—Th^viii	125.071 (8)
Sb2^vii—Sn2—Sb2^v	180.0

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y, −z+1; (iii) −x, −y+1, −z+1; (iv) −x+1, −y, −z+1; (v) −x+1, −y, −z; (vi) x−1, y, z; (vii) −x+2, −y+1, −z; (viii) −x+1, −y+1, −z; (ix) −x+2, −y, −z; (x) x+1, y, z.