Er₃₆Pt_102-xSi₃₂ (x = 2.6), a new structure type of a ternary intermetallic silicide

The title erbium platinum silicide compound represents a new structure type of intermetallic silicide with platinum and a heavy rare earth element (Tb-Tm). Four atoms exhibit disorder. Coordination polyhedra of most of the Pt atoms are distorted cuboctahedra; coordination polyhedra of the silicon atoms are distorted trigonal prisms with three additional atoms capping the square faces.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Er-Si) = 0.004 Å
• R factor = 0.049
• wR factor = 0.135
• Data-to-parameter ratio = 27.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.
PLAT220_ALERT_2_C Large Non-Solvent   Pt     Ueq(max)/Ueq(min) ...       3.37 Ratio
PLAT220_ALERT_2_C Large Non-Solvent   Si     Ueq(max)/Ueq(min) ...       2.58 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc.

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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: COLLECT (Nonius, 1998); cell refinement: DENZO (Otwinowski & Minor, 1998); data reduction: DENZO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and DIAMOND (Branderburg, 1998); software used to prepare material for publication: SHELXL97 and STIDY (Parthé, 1993).

erbium platinum silidide

Crystal data

Er36Pt99.39Si32	Dx = 15.330 Mg m^−3
Mr = 26308.84	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P42/mnm	Cell parameters from 10500 reflections
Hall symbol: -P 4n 2n	θ = 2.4–42.1°
a = 18.6723 (1) Å	µ = 147.87 mm^−1
c = 8.1734 (1) Å	T = 293 K
V = 2849.70 (4) Å^3	Prism, metallic_dark_grey
Z = 1	0.06 × 0.06 × 0.06 mm
F(000) = 10648.3

Data collection

Nonius KappaCCD diffractometer	3817 independent reflections
Radiation source: fine-focus sealed tube	3190 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.063
CCD scans	θmax = 36.5°, θmin = 2.7°
Absorption correction: for a sphere (WinGX; Farrugia, 1998)	h = −31→31
Tmin = 0.009, Tmax = 0.040	k = −31→31
12063 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)] = 0.049	w = 1/[σ^2(Fo^2) + (0.0717P)^2 + 50.7015P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.135	(Δ/σ)max < 0.001
S = 1.14	Δρmax = 5.78 e Å^−3
3795 reflections	Δρmin = −5.13 e Å^−3
138 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.000061 (10)

Special details

Experimental. Mosaicity (°.): 0.539 (1) Frames collected: 403 Seconds exposure per frame: 80 Degrees rotation per frame: 1.0 Crystal-Detector distance (mm): 25.0

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)
Si1	0.0548 (7)	0.0698 (7)	0.2876 (14)	0.039 (4)	0.50
Pt1	0.06033 (2)	0.40515 (2)	0.25012 (4)	0.01413 (11)
Pt2	0.07103 (3)	0.19432 (3)	0.23704 (6)	0.02261 (12)
Si2	0.20443 (19)	0.4993 (2)	0.2519 (4)	0.0151 (6)
Pt3	0.21521 (2)	0.37109 (2)	0.25191 (5)	0.01442 (10)
Pt4	0.42114 (5)	0.43737 (5)	0.25608 (9)	0.0180 (3)	0.50
Pt5	0.21672 (3)	0.21672 (3)	0.23891 (8)	0.01692 (13)
Si3	0.33947 (19)	0.33947 (19)	0.2517 (5)	0.0159 (8)
Pt6	0.04252 (3)	0.64964 (3)	0.0000	0.01433 (12)
Er1	0.04439 (4)	0.81581 (4)	0.0000	0.02062 (15)
Er2	0.12539 (4)	0.30500 (4)	0.0000	0.01736 (14)
Pt7	0.15219 (3)	0.46127 (3)	0.0000	0.01493 (12)
Er3	0.20710 (4)	0.62733 (4)	0.0000	0.01616 (14)
Er4	0.32113 (4)	0.46024 (4)	0.0000	0.01721 (14)
Pt8	0.21127 (3)	0.78873 (3)	0.0000	0.01371 (15)
Pt9	0.37300 (4)	0.62700 (4)	0.0000	0.02164 (19)
Pt10	0.49036 (7)	0.50964 (7)	0.0000	0.0209 (5)	0.50
Pt11	0.0314 (2)	0.0314 (2)	0.0000	0.0113 (12)	0.191 (7)
Pt12	0.05922 (11)	0.05922 (11)	0.0000	0.0381 (6)	0.809 (7)
Pt13	0.14128 (15)	0.14128 (15)	0.0000	0.0260 (9)	0.347 (6)
Pt14	0.29291 (3)	0.29291 (3)	0.0000	0.01493 (15)
Er5	0.0000	0.5000	0.0000	0.01368 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Si1	0.036 (8)	0.024 (5)	0.057 (5)	0.000 (6)	−0.012 (4)	−0.015 (4)
Pt1	0.01330 (18)	0.01368 (18)	0.01540 (18)	−0.00072 (13)	0.00006 (11)	−0.00038 (11)
Pt2	0.0185 (2)	0.0257 (2)	0.0237 (2)	0.00372 (17)	−0.00076 (15)	0.00650 (16)
Si2	0.0149 (13)	0.0153 (13)	0.0151 (13)	0.0016 (11)	−0.0013 (9)	−0.0009 (9)
Pt3	0.01344 (17)	0.01324 (18)	0.0166 (2)	0.00090 (13)	−0.00018 (11)	−0.00008 (11)
Pt4	0.0173 (5)	0.0185 (5)	0.0182 (3)	−0.0042 (5)	0.0016 (2)	0.0003 (2)
Pt5	0.01449 (16)	0.01449 (16)	0.0218 (3)	−0.00067 (19)	−0.00120 (13)	−0.00120 (13)
Si3	0.0156 (12)	0.0156 (12)	0.0166 (18)	−0.0042 (16)	0.0000 (9)	0.0000 (9)
Pt6	0.0154 (2)	0.0132 (2)	0.0144 (2)	0.00010 (17)	0.000	0.000
Er1	0.0184 (3)	0.0203 (3)	0.0231 (3)	−0.0045 (3)	0.000	0.000
Er2	0.0151 (3)	0.0203 (3)	0.0166 (3)	−0.0017 (2)	0.000	0.000
Pt7	0.0146 (2)	0.0154 (2)	0.0149 (2)	0.00111 (18)	0.000	0.000
Er3	0.0163 (3)	0.0140 (3)	0.0181 (3)	0.0010 (2)	0.000	0.000
Er4	0.0164 (3)	0.0148 (3)	0.0205 (3)	0.0018 (2)	0.000	0.000
Pt8	0.0134 (2)	0.0134 (2)	0.0144 (3)	0.0004 (2)	0.000	0.000
Pt9	0.0243 (3)	0.0243 (3)	0.0162 (3)	−0.0084 (3)	0.000	0.000
Pt10	0.0225 (8)	0.0225 (8)	0.0177 (6)	−0.0073 (9)	0.000	0.000
Pt11	0.0111 (16)	0.0111 (16)	0.0117 (16)	−0.0007 (14)	0.000	0.000
Pt12	0.0439 (9)	0.0439 (9)	0.0265 (7)	0.0109 (10)	0.000	0.000
Pt13	0.0317 (12)	0.0317 (12)	0.0146 (11)	0.0192 (12)	0.000	0.000
Pt14	0.0149 (2)	0.0149 (2)	0.0149 (3)	0.0004 (2)	0.000	0.000
Er5	0.0133 (4)	0.0131 (4)	0.0147 (4)	−0.0004 (3)	0.000	0.000

Geometric parameters (Å, º)

Si1—Si1^i	0.40 (3)	Er2—Pt1^xix	3.0252 (7)
Si1—Pt4^ii	2.227 (13)	Er2—Pt13	3.072 (3)
Si1—Pt10^iii	2.232 (13)	Er2—Pt5^xix	3.0722 (7)
Si1—Pt12	2.360 (12)	Er2—Si2^xx	3.113 (3)
Si1—Pt2	2.382 (13)	Er2—Si2^ii	3.113 (3)
Si1—Pt9^iii	2.444 (9)	Pt7—Si2^xix	2.386 (3)
Si1—Pt11	2.495 (11)	Pt7—Pt1^xix	2.8669 (6)
Si1—Pt4^iv	2.524 (12)	Pt7—Pt3^xix	2.9085 (6)
Si1—Pt4^v	2.538 (14)	Pt7—Er5	2.9323 (6)
Si1—Pt10^iv	2.580 (12)	Pt7—Pt1^viii	2.9562 (6)
Si1—Pt2^i	2.639 (13)	Pt7—Pt1^xvi	2.9562 (6)
Si1—Pt4^vi	2.802 (13)	Pt7—Er4	3.1547 (10)
Pt1—Si2^ii	2.342 (4)	Pt7—Er3	3.2658 (10)
Pt1—Pt6^vii	2.8120 (6)	Er3—Pt3^viii	2.9893 (6)
Pt1—Pt7	2.8669 (6)	Er3—Pt3^xvi	2.9893 (6)
Pt1—Er5^vii	2.9286 (4)	Er3—Pt8	3.0148 (9)
Pt1—Er5	2.9300 (4)	Er3—Pt2^xvi	3.0187 (7)
Pt1—Pt7^vii	2.9562 (6)	Er3—Pt2^viii	3.0187 (7)
Pt1—Pt3	2.9612 (6)	Er3—Pt5^xi	3.0600 (7)
Pt1—Pt1^ii	2.9683 (6)	Er3—Pt5^xviii	3.0600 (7)
Pt1—Pt1^viii	2.9684 (6)	Er3—Pt9	3.0978 (11)
Pt1—Pt6^ix	2.9856 (6)	Er3—Si2^xix	3.156 (4)
Pt1—Er2	3.0252 (7)	Er3—Pt1^xvi	3.1827 (7)
Pt1—Er3^vii	3.1827 (7)	Er4—Pt4^xix	2.8373 (10)
Pt2—Si2^ii	2.319 (4)	Er4—Pt2^viii	2.9971 (7)
Pt2—Pt13	2.5407 (6)	Er4—Pt2^xvi	2.9971 (7)
Pt2—Si1^i	2.639 (13)	Er4—Si3^xix	3.072 (4)
Pt2—Pt9^iii	2.7003 (5)	Er4—Si2^xix	3.085 (3)
Pt2—Pt5	2.7524 (8)	Er4—Pt4^i	3.1023 (10)
Pt2—Er1^ix	2.9041 (8)	Er4—Pt4^xv	3.1023 (10)
Pt2—Er4^vii	2.9971 (7)	Er4—Pt14	3.1686 (10)
Pt2—Er2	3.0091 (8)	Pt8—Si3^xi	2.432 (4)
Pt2—Er3^vii	3.0187 (7)	Pt8—Si3^xviii	2.432 (4)
Pt2—Pt12	3.1885 (19)	Pt8—Pt5^xi	2.8583 (8)
Si2—Pt2^viii	2.319 (4)	Pt8—Pt5^xviii	2.8583 (8)
Si2—Pt1^viii	2.342 (4)	Pt8—Pt3^xvi	2.8916 (4)
Si2—Pt7	2.386 (3)	Pt8—Pt3^xi	2.8916 (4)
Si2—Pt6^vii	2.401 (3)	Pt8—Pt3^xviii	2.8916 (4)
Si2—Pt3	2.402 (4)	Pt8—Pt3^viii	2.8916 (4)
Si2—Er1^vii	3.017 (3)	Pt8—Er3^xxi	3.0148 (9)
Si2—Er4	3.085 (3)	Pt8—Er1^xxi	3.1568 (10)
Si2—Er2^viii	3.113 (3)	Pt9—Si1^xvi	2.444 (9)
Si2—Er3	3.156 (4)	Pt9—Si1^viii	2.444 (9)
Pt3—Si3	2.394 (3)	Pt9—Si1^xviii	2.444 (9)
Pt3—Pt6^vii	2.8658 (6)	Pt9—Si1^xi	2.444 (9)
Pt3—Pt5	2.8845 (7)	Pt9—Pt2^xvi	2.7003 (5)
Pt3—Pt8^iii	2.8916 (4)	Pt9—Pt2^xi	2.7003 (5)
Pt3—Pt7	2.9085 (6)	Pt9—Pt2^xviii	2.7003 (5)
Pt3—Pt14	2.9112 (4)	Pt9—Pt2^viii	2.7003 (5)
Pt3—Er2	2.9283 (6)	Pt9—Er3^xxi	3.0977 (11)
Pt3—Er3^vii	2.9893 (6)	Pt9—Pt10	3.099 (2)
Pt3—Er1^vii	3.1829 (8)	Pt9—Pt5^xi	3.1886 (11)
Pt3—Er4	3.3048 (8)	Pt10—Pt10^xiv	0.509 (4)
Pt4—Pt4^i	0.429 (2)	Pt10—Si1^xi	2.232 (13)
Pt4—Si1^viii	2.227 (13)	Pt10—Si1^xvi	2.232 (13)
Pt4—Si3	2.381 (5)	Pt10—Si1^viii	2.232 (13)
Pt4—Si1^x	2.524 (12)	Pt10—Si1^xviii	2.232 (13)
Pt4—Si1^xi	2.538 (14)	Pt10—Si1^xxii	2.580 (12)
Pt4—Si1^xii	2.802 (13)	Pt10—Si1^x	2.580 (12)
Pt4—Pt11^xiii	2.8007 (15)	Pt10—Si1^xii	2.580 (12)
Pt4—Pt10	2.8058 (8)	Pt10—Si1^xxiii	2.580 (12)
Pt4—Er1^vii	2.8211 (10)	Pt10—Pt4^xix	2.8058 (8)
Pt4—Er4	2.8373 (10)	Pt10—Pt4^xxi	2.8058 (8)
Pt4—Pt10^xiv	2.8444 (9)	Pt10—Pt4^xxiv	2.8058 (8)
Pt4—Pt11^x	2.925 (2)	Pt11—Pt12	0.733 (4)
Pt5—Pt2^i	2.7524 (8)	Pt11—Pt11^xxv	1.660 (11)
Pt5—Pt13	2.790 (3)	Pt11—Pt12^xxv	2.394 (8)
Pt5—Pt14	2.8036 (9)	Pt11—Si1^i	2.495 (11)
Pt5—Pt8^iii	2.8583 (8)	Pt11—Si1^xv	2.495 (11)
Pt5—Pt3^i	2.8845 (7)	Pt11—Si1^xix	2.495 (11)
Pt5—Er3^vii	3.0600 (7)	Pt11—Pt4^xxvi	2.8007 (15)
Pt5—Er3^iii	3.0600 (7)	Pt11—Pt4^v	2.8007 (15)
Pt5—Er2^xv	3.0722 (7)	Pt11—Pt4^xx	2.8007 (15)
Pt5—Er2	3.0722 (7)	Pt11—Pt4^ii	2.8007 (15)
Pt5—Pt9^iii	3.1886 (11)	Pt11—Pt13	2.900 (7)
Si3—Pt4^i	2.381 (5)	Pt12—Pt13	2.167 (5)
Si3—Pt3^i	2.394 (3)	Pt12—Si1^i	2.360 (12)
Si3—Pt14	2.397 (4)	Pt12—Si1^xv	2.360 (12)
Si3—Pt8^iii	2.432 (4)	Pt12—Si1^xix	2.360 (12)
Si3—Er1^vii	3.003 (3)	Pt12—Pt11^xxv	2.394 (8)
Si3—Er1^iii	3.003 (3)	Pt12—Er1^xxvii	3.0311 (9)
Si3—Er4	3.072 (4)	Pt12—Er1^ix	3.0311 (9)
Si3—Er4^xv	3.072 (4)	Pt12—Pt4^xxvi	3.0472 (16)
Pt6—Si2^viii	2.401 (3)	Pt12—Pt4^xx	3.0472 (16)
Pt6—Si2^xvi	2.401 (3)	Pt12—Pt4^v	3.0472 (16)
Pt6—Pt1^xvi	2.8120 (6)	Pt13—Pt2^xv	2.5407 (6)
Pt6—Pt1^viii	2.8120 (6)	Pt13—Pt2^xix	2.5407 (6)
Pt6—Pt3^viii	2.8658 (6)	Pt13—Pt2^i	2.5407 (6)
Pt6—Pt3^xvi	2.8658 (6)	Pt13—Pt5^xix	2.790 (3)
Pt6—Er5	2.9047 (6)	Pt13—Er2^xv	3.072 (3)
Pt6—Pt1^ix	2.9856 (6)	Pt13—Er1^ix	3.558 (2)
Pt6—Pt1^xvii	2.9856 (6)	Pt13—Er1^xxvii	3.558 (2)
Pt6—Er3	3.1012 (9)	Pt14—Si3^xix	2.397 (4)
Pt6—Er1	3.1030 (10)	Pt14—Pt5^xix	2.8036 (9)
Pt6—Er2^ix	3.2476 (10)	Pt14—Pt3^i	2.9112 (4)
Er1—Pt4^viii	2.8211 (10)	Pt14—Pt3^xix	2.9112 (4)
Er1—Pt4^xvi	2.8211 (10)	Pt14—Pt3^xv	2.9112 (4)
Er1—Pt2^ix	2.9041 (8)	Pt14—Er2^xv	3.1361 (10)
Er1—Pt2^xvii	2.9041 (8)	Pt14—Er4^xv	3.1686 (10)
Er1—Si3^xi	3.003 (3)	Er5—Pt6^ix	2.9047 (6)
Er1—Si3^xviii	3.003 (3)	Er5—Pt1^viii	2.9286 (4)
Er1—Si2^xvi	3.017 (3)	Er5—Pt1^ii	2.9286 (4)
Er1—Si2^viii	3.017 (3)	Er5—Pt1^xx	2.9286 (4)
Er1—Pt12^ix	3.0311 (9)	Er5—Pt1^xvi	2.9286 (4)
Er1—Pt4^xi	3.0889 (11)	Er5—Pt1^xix	2.9300 (4)
Er1—Pt4^xviii	3.0889 (11)	Er5—Pt1^xvii	2.9300 (4)
Er2—Pt3^xix	2.9283 (6)	Er5—Pt1^ix	2.9300 (4)
Er2—Pt7	2.9605 (9)	Er5—Pt7^ix	2.9323 (6)
Er2—Pt2^xix	3.0091 (8)
Si1^i—Si1—Pt4^ii	138.6 (3)	Si1^i—Si1—Pt12	85.2 (4)
Si1^i—Si1—Pt10^iii	84.9 (4)	Pt4^ii—Si1—Pt12	83.2 (4)
Pt4^ii—Si1—Pt10^iii	78.0 (4)

Symmetry codes: (i) y, x, z; (ii) y−1/2, −x+1/2, −z+1/2; (iii) −x+1/2, y−1/2, z+1/2; (iv) x−1/2, −y+1/2, −z+1/2; (v) −x+1/2, y−1/2, −z+1/2; (vi) −y+1/2, x−1/2, −z+1/2; (vii) y−1/2, −x+1/2, z+1/2; (viii) −y+1/2, x+1/2, −z+1/2; (ix) −x, −y+1, −z; (x) x+1/2, −y+1/2, −z+1/2; (xi) −x+1/2, y+1/2, −z+1/2; (xii) y+1/2, −x+1/2, −z+1/2; (xiii) −x+1/2, y+1/2, z+1/2; (xiv) −x+1, −y+1, −z; (xv) y, x, −z; (xvi) −y+1/2, x+1/2, z−1/2; (xvii) −x, −y+1, z; (xviii) −x+1/2, y+1/2, z−1/2; (xix) x, y, −z; (xx) y−1/2, −x+1/2, z−1/2; (xxi) −y+1, −x+1, z; (xxii) x+1/2, −y+1/2, z−1/2; (xxiii) y+1/2, −x+1/2, z−1/2; (xxiv) −y+1, −x+1, −z; (xxv) −x, −y, −z; (xxvi) −x+1/2, y−1/2, z−1/2; (xxvii) −y+1, −x, z.