Cerium cadmium diantimonide, CeCd_0.660Sb₂

Cerium cadmium diantimonide, CeCd_0.660 (4)Sb₂, adopts the HfCuSi₂-type structure and is confirmed to have defects in the Cd site. Layers of condensed CdSb_4/4 tetrahedra and square nets of Sb atoms are separated by Ce atoms.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](Ce-Sb) = 0.000 Å
• R factor = 0.018
• wR factor = 0.045
• Data-to-parameter ratio = 21.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................      21.00 Perc.

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.062     0.325
            Tmin and Tmax expected:      0.044     0.346
            RR =      1.515
            Please check that your absorption correction is appropriate.

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

   2 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, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXTL.

cerium cadmium diantimonide

Crystal data

CeCd0.66Sb2	Dx = 7.271 Mg m^−3
Mr = 457.81	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4/nmm	Cell parameters from 3037 reflections
Hall symbol: -P 4a 2a	θ = 4.7–33.1°
a = 4.3788 (3) Å	µ = 26.55 mm^−1
c = 10.9062 (8) Å	T = 295 K
V = 209.11 (3) Å^3	Plate, silver
Z = 2	0.13 × 0.11 × 0.04 mm
F(000) = 383.4

Data collection

Bruker Platform/SMART 1000 CCD diffractometer	281 independent reflections
Radiation source: fine-focus sealed tube	278 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.046
ω scans	θmax = 33.1°, θmin = 1.9°
Absorption correction: numerical (SHELXTL; Sheldrick, 1997)	h = −6→6
Tmin = 0.062, Tmax = 0.325	k = −6→6
3517 measured reflections	l = −16→16

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)] = 0.018	w = 1/[σ^2(Fo^2) + (0.0194P)^2 + 1.0041P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.045	(Δ/σ)max < 0.001
S = 1.20	Δρmax = 1.15 e Å^−3
281 reflections	Δρmin = −1.49 e Å^−3
13 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0049 (7)

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)
Ce	0.2500	0.2500	0.22756 (4)	0.00901 (14)
Cd	0.7500	0.2500	0.5000	0.0258 (4)	0.660 (4)
Sb1	0.7500	0.2500	0.0000	0.00957 (15)
Sb2	0.2500	0.2500	0.67455 (5)	0.01127 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ce	0.00788 (15)	0.00788 (15)	0.0113 (2)	0.000	0.000	0.000
Cd	0.0331 (5)	0.0331 (5)	0.0113 (5)	0.000	0.000	0.000
Sb1	0.00848 (17)	0.00848 (17)	0.0118 (3)	0.000	0.000	0.000
Sb2	0.00814 (17)	0.00814 (17)	0.0176 (3)	0.000	0.000	0.000

Geometric parameters (Å, º)

Ce—Sb2^i	3.2752 (3)	Cd—Cd^x	3.0963 (2)
Ce—Sb2^ii	3.2752 (3)	Cd—Ce^i	3.6908 (4)
Ce—Sb2^iii	3.2752 (3)	Cd—Ce^viii	3.6908 (4)
Ce—Sb2^iv	3.2752 (3)	Cd—Ce^iv	3.6908 (4)
Ce—Sb1^v	3.3095 (4)	Sb1—Sb1^xi	3.0963 (2)
Ce—Sb1^vi	3.3095 (4)	Sb1—Sb1^v	3.0963 (2)
Ce—Sb1	3.3095 (4)	Sb1—Sb1^vii	3.0963 (2)
Ce—Sb1^vii	3.3095 (4)	Sb1—Sb1^xii	3.0963 (2)
Ce—Cd	3.6908 (4)	Sb1—Ce^v	3.3095 (4)
Ce—Cd^i	3.6908 (4)	Sb1—Ce^viii	3.3095 (4)
Ce—Cd^iv	3.6908 (4)	Sb1—Ce^vii	3.3095 (4)
Ce—Cd^vi	3.6908 (4)	Sb2—Cd^iv	2.9013 (4)
Cd—Sb2^iv	2.9013 (4)	Sb2—Cd^vi	2.9013 (4)
Cd—Sb2^viii	2.9013 (4)	Sb2—Cd^i	2.9013 (4)
Cd—Sb2	2.9013 (4)	Sb2—Ce^i	3.2752 (3)
Cd—Sb2^i	2.9013 (4)	Sb2—Ce^ii	3.2752 (3)
Cd—Cd^ix	3.0963 (2)	Sb2—Ce^iv	3.2752 (3)
Cd—Cd^iv	3.0963 (2)	Sb2—Ce^iii	3.2752 (3)
Cd—Cd^i	3.0963 (2)
Sb2^i—Ce—Sb2^ii	141.95 (2)	Sb2^iv—Cd—Ce	58.113 (8)
Sb2^i—Ce—Sb2^iii	83.901 (7)	Sb2^viii—Cd—Ce	167.392 (9)
Sb2^ii—Ce—Sb2^iii	83.901 (7)	Sb2—Cd—Ce	94.623 (12)
Sb2^i—Ce—Sb2^iv	83.901 (7)	Sb2^i—Cd—Ce	58.113 (8)
Sb2^ii—Ce—Sb2^iv	83.901 (7)	Cd^ix—Cd—Ce	114.800 (3)
Sb2^iii—Ce—Sb2^iv	141.95 (2)	Cd^iv—Cd—Ce	65.200 (3)
Sb2^i—Ce—Sb1^v	133.368 (10)	Cd^i—Cd—Ce	65.200 (3)
Sb2^ii—Ce—Sb1^v	78.592 (10)	Cd^x—Cd—Ce	114.800 (3)
Sb2^iii—Ce—Sb1^v	133.368 (10)	Sb2^iv—Cd—Ce^i	167.392 (9)
Sb2^iv—Ce—Sb1^v	78.592 (10)	Sb2^viii—Cd—Ce^i	58.113 (8)
Sb2^i—Ce—Sb1^vi	133.368 (10)	Sb2—Cd—Ce^i	58.113 (8)
Sb2^ii—Ce—Sb1^vi	78.592 (10)	Sb2^i—Cd—Ce^i	94.623 (12)
Sb2^iii—Ce—Sb1^vi	78.592 (9)	Cd^ix—Cd—Ce^i	65.200 (3)
Sb2^iv—Ce—Sb1^vi	133.368 (10)	Cd^iv—Cd—Ce^i	114.800 (3)
Sb1^v—Ce—Sb1^vi	55.781 (7)	Cd^i—Cd—Ce^i	65.200 (3)
Sb2^i—Ce—Sb1	78.592 (9)	Cd^x—Cd—Ce^i	114.800 (3)
Sb2^ii—Ce—Sb1	133.368 (10)	Ce—Cd—Ce^i	130.399 (6)
Sb2^iii—Ce—Sb1	133.368 (10)	Sb2^iv—Cd—Ce^viii	58.113 (7)
Sb2^iv—Ce—Sb1	78.592 (10)	Sb2^viii—Cd—Ce^viii	94.623 (12)
Sb1^v—Ce—Sb1	55.781 (7)	Sb2—Cd—Ce^viii	167.392 (9)
Sb1^vi—Ce—Sb1	82.836 (12)	Sb2^i—Cd—Ce^viii	58.113 (8)
Sb2^i—Ce—Sb1^vii	78.592 (9)	Cd^ix—Cd—Ce^viii	65.200 (3)
Sb2^ii—Ce—Sb1^vii	133.368 (10)	Cd^iv—Cd—Ce^viii	114.800 (3)
Sb2^iii—Ce—Sb1^vii	78.592 (9)	Cd^i—Cd—Ce^viii	114.800 (3)
Sb2^iv—Ce—Sb1^vii	133.368 (10)	Cd^x—Cd—Ce^viii	65.200 (3)
Sb1^v—Ce—Sb1^vii	82.836 (12)	Ce—Cd—Ce^viii	72.769 (10)
Sb1^vi—Ce—Sb1^vii	55.781 (7)	Ce^i—Cd—Ce^viii	130.399 (6)
Sb1—Ce—Sb1^vii	55.781 (7)	Sb2^iv—Cd—Ce^iv	94.623 (11)
Sb2^i—Ce—Cd	48.779 (9)	Sb2^viii—Cd—Ce^iv	58.113 (8)
Sb2^ii—Ce—Cd	97.708 (13)	Sb2—Cd—Ce^iv	58.113 (7)
Sb2^iii—Ce—Cd	97.708 (13)	Sb2^i—Cd—Ce^iv	167.392 (9)
Sb2^iv—Ce—Cd	48.779 (9)	Cd^ix—Cd—Ce^iv	114.800 (3)
Sb1^v—Ce—Cd	127.136 (4)	Cd^iv—Cd—Ce^iv	65.200 (3)
Sb1^vi—Ce—Cd	174.966 (9)	Cd^i—Cd—Ce^iv	114.800 (3)
Sb1—Ce—Cd	102.197 (6)	Cd^x—Cd—Ce^iv	65.200 (3)
Sb1^vii—Ce—Cd	127.136 (4)	Ce—Cd—Ce^iv	130.399 (6)
Sb2^i—Ce—Cd^i	48.779 (9)	Ce^i—Cd—Ce^iv	72.769 (10)
Sb2^ii—Ce—Cd^i	97.708 (13)	Ce^viii—Cd—Ce^iv	130.399 (6)
Sb2^iii—Ce—Cd^i	48.779 (9)	Sb1^xi—Sb1—Sb1^v	180.0
Sb2^iv—Ce—Cd^i	97.708 (13)	Sb1^xi—Sb1—Sb1^vii	90.0
Sb1^v—Ce—Cd^i	174.966 (9)	Sb1^v—Sb1—Sb1^vii	90.0
Sb1^vi—Ce—Cd^i	127.136 (4)	Sb1^xi—Sb1—Sb1^xii	90.0
Sb1—Ce—Cd^i	127.136 (4)	Sb1^v—Sb1—Sb1^xii	90.0
Sb1^vii—Ce—Cd^i	102.197 (6)	Sb1^vii—Sb1—Sb1^xii	180.0
Cd—Ce—Cd^i	49.601 (6)	Sb1^xi—Sb1—Ce^v	117.891 (4)
Sb2^i—Ce—Cd^iv	97.708 (13)	Sb1^v—Sb1—Ce^v	62.109 (4)
Sb2^ii—Ce—Cd^iv	48.779 (9)	Sb1^vii—Sb1—Ce^v	117.891 (4)
Sb2^iii—Ce—Cd^iv	97.708 (13)	Sb1^xii—Sb1—Ce^v	62.109 (4)
Sb2^iv—Ce—Cd^iv	48.779 (9)	Sb1^xi—Sb1—Ce^viii	62.109 (4)
Sb1^v—Ce—Cd^iv	102.197 (6)	Sb1^v—Sb1—Ce^viii	117.891 (4)
Sb1^vi—Ce—Cd^iv	127.136 (4)	Sb1^vii—Sb1—Ce^viii	117.891 (4)
Sb1—Ce—Cd^iv	127.136 (4)	Sb1^xii—Sb1—Ce^viii	62.109 (4)
Sb1^vii—Ce—Cd^iv	174.966 (9)	Ce^v—Sb1—Ce^viii	124.219 (7)
Cd—Ce—Cd^iv	49.601 (6)	Sb1^xi—Sb1—Ce^vii	62.109 (4)
Cd^i—Ce—Cd^iv	72.769 (10)	Sb1^v—Sb1—Ce^vii	117.891 (4)
Sb2^i—Ce—Cd^vi	97.708 (13)	Sb1^vii—Sb1—Ce^vii	62.109 (4)
Sb2^ii—Ce—Cd^vi	48.779 (9)	Sb1^xii—Sb1—Ce^vii	117.891 (4)
Sb2^iii—Ce—Cd^vi	48.779 (9)	Ce^v—Sb1—Ce^vii	82.837 (12)
Sb2^iv—Ce—Cd^vi	97.708 (13)	Ce^viii—Sb1—Ce^vii	124.219 (7)
Sb1^v—Ce—Cd^vi	127.136 (4)	Sb1^xi—Sb1—Ce	117.891 (4)
Sb1^vi—Ce—Cd^vi	102.197 (6)	Sb1^v—Sb1—Ce	62.109 (4)
Sb1—Ce—Cd^vi	174.966 (9)	Sb1^vii—Sb1—Ce	62.109 (4)
Sb1^vii—Ce—Cd^vi	127.136 (4)	Sb1^xii—Sb1—Ce	117.891 (4)
Cd—Ce—Cd^vi	72.769 (10)	Ce^v—Sb1—Ce	124.219 (7)
Cd^i—Ce—Cd^vi	49.601 (6)	Ce^viii—Sb1—Ce	82.836 (12)
Cd^iv—Ce—Cd^vi	49.601 (6)	Ce^vii—Sb1—Ce	124.219 (7)
Sb2^iv—Cd—Sb2^viii	115.502 (10)	Cd^iv—Sb2—Cd^vi	64.498 (10)
Sb2^iv—Cd—Sb2	115.502 (10)	Cd^iv—Sb2—Cd^i	97.985 (18)
Sb2^viii—Cd—Sb2	97.985 (18)	Cd^vi—Sb2—Cd^i	64.498 (10)
Sb2^iv—Cd—Sb2^i	97.985 (18)	Cd^iv—Sb2—Cd	64.498 (10)
Sb2^viii—Cd—Sb2^i	115.502 (10)	Cd^vi—Sb2—Cd	97.985 (18)
Sb2—Cd—Sb2^i	115.502 (10)	Cd^i—Sb2—Cd	64.498 (10)
Sb2^iv—Cd—Cd^ix	122.249 (5)	Cd^iv—Sb2—Ce^i	135.918 (10)
Sb2^viii—Cd—Cd^ix	57.751 (5)	Cd^vi—Sb2—Ce^i	135.918 (10)
Sb2—Cd—Cd^ix	122.249 (5)	Cd^i—Sb2—Ce^i	73.108 (7)
Sb2^i—Cd—Cd^ix	57.751 (5)	Cd—Sb2—Ce^i	73.108 (7)
Sb2^iv—Cd—Cd^iv	57.751 (5)	Cd^iv—Sb2—Ce^ii	73.108 (7)
Sb2^viii—Cd—Cd^iv	122.249 (5)	Cd^vi—Sb2—Ce^ii	73.108 (7)
Sb2—Cd—Cd^iv	57.751 (5)	Cd^i—Sb2—Ce^ii	135.918 (10)
Sb2^i—Cd—Cd^iv	122.249 (5)	Cd—Sb2—Ce^ii	135.918 (10)
Cd^ix—Cd—Cd^iv	180.0	Ce^i—Sb2—Ce^ii	141.95 (2)
Sb2^iv—Cd—Cd^i	122.249 (5)	Cd^iv—Sb2—Ce^iv	73.108 (7)
Sb2^viii—Cd—Cd^i	122.249 (5)	Cd^vi—Sb2—Ce^iv	135.918 (10)
Sb2—Cd—Cd^i	57.751 (5)	Cd^i—Sb2—Ce^iv	135.918 (10)
Sb2^i—Cd—Cd^i	57.751 (5)	Cd—Sb2—Ce^iv	73.108 (7)
Cd^ix—Cd—Cd^i	90.0	Ce^i—Sb2—Ce^iv	83.901 (7)
Cd^iv—Cd—Cd^i	90.0	Ce^ii—Sb2—Ce^iv	83.901 (7)
Sb2^iv—Cd—Cd^x	57.751 (5)	Cd^iv—Sb2—Ce^iii	135.918 (10)
Sb2^viii—Cd—Cd^x	57.751 (5)	Cd^vi—Sb2—Ce^iii	73.108 (7)
Sb2—Cd—Cd^x	122.249 (5)	Cd^i—Sb2—Ce^iii	73.108 (7)
Sb2^i—Cd—Cd^x	122.249 (5)	Cd—Sb2—Ce^iii	135.918 (10)
Cd^ix—Cd—Cd^x	90.0	Ce^i—Sb2—Ce^iii	83.901 (7)
Cd^iv—Cd—Cd^x	90.0	Ce^ii—Sb2—Ce^iii	83.901 (7)
Cd^i—Cd—Cd^x	180.0	Ce^iv—Sb2—Ce^iii	141.95 (2)

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+1, −y+1, −z; (viii) x+1, y, z; (ix) −x+2, −y+1, −z+1; (x) −x+2, −y, −z+1; (xi) −x+2, −y+1, −z; (xii) −x+2, −y, −z.