A new form of Cd₃TeO₆ revealing dimorphism

A new modification of Cd₃TeO₆, denoted as the β-form, has been structurally determined, adopting the rhombohedral Mg₃TeO₆ structure type.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](Te-O) = 0.002 Å
• R factor = 0.023
• wR factor = 0.046
• Data-to-parameter ratio = 49.2

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check
PLAT971_ALERT_2_B Check Calcd Resid. Dens.  1.56A   From Te2             2.82 eA-3

Alert level C
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.923 Check
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.57A   From Cd1             2.33 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.62A   From Cd1             2.33 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.65A   From Cd1             1.93 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.40A   From O1              1.85 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.42A   From O1              1.79 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.42A   From O1              1.79 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.39A   From Te2             1.76 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  1.57A   From O1             -1.53 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.69A   From O1              1.16 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.60A   From O1              1.16 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.62A   From O1              1.10 eA-3
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.81A   From O1             -1.33 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      11.27 Why ?
PLAT794_ALERT_5_G Tentative Bond Valency for Te1       (VI)      .       5.73 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Te2       (VI)      .       5.81 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Cd1       (II)      .       2.32 Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          3 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
  13 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 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
   4 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX3 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: coordinates from isotypic structure; program(s) used to refine structure: SHELXL2017/1 (Sheldrick, 2015); molecular graphics: ATOMS for Windows (Dowty, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

Tricadmium orthotellurate(VI)

Crystal data

Cd3TeO6	Dx = 6.941 Mg m^−3
Mr = 560.80	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3:H	Cell parameters from 6637 reflections
a = 9.1620 (2) Å	θ = 5.0–46.6°
c = 11.0736 (3) Å	µ = 17.06 mm^−1
V = 805.01 (4) Å^3	T = 296 K
Z = 6	Spherical, colourless
F(000) = 1464	0.08 × 0.08 × 0.08 × 0.08 (radius) mm

Data collection

Bruker APEXII CCD diffractometer	1526 reflections with I > 2σ(I)
ω– and φ–scans	Rint = 0.033
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θmax = 46.8°, θmin = 3.2°
Tmin = 0.527, Tmax = 0.749	h = −18→18
11351 measured reflections	k = −18→16
1623 independent reflections	l = −22→22

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0021P)^2 + 11.2674P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.023	(Δ/σ)max < 0.001
wR(F^2) = 0.046	Δρmax = 2.57 e Å^−3
S = 1.29	Δρmin = −1.53 e Å^−3
1623 reflections	Extinction correction: SHELXL-2017/1 (Sheldrick 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
33 parameters	Extinction coefficient: 0.00434 (9)

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.03947 (2)	0.26424 (2)	0.21210 (2)	0.00731 (4)
Te1	0.000000	0.000000	0.500000	0.00444 (5)
Te2	0.000000	0.000000	0.000000	0.00424 (5)
O1	0.0289 (2)	0.1903 (2)	0.40560 (16)	0.0087 (2)
O2	0.1800 (2)	0.1509 (2)	0.10570 (16)	0.0078 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.00657 (6)	0.00745 (6)	0.00789 (6)	0.00348 (5)	−0.00052 (4)	−0.00099 (4)
Te1	0.00419 (7)	0.00419 (7)	0.00492 (10)	0.00210 (3)	0.000	0.000
Te2	0.00403 (7)	0.00403 (7)	0.00464 (10)	0.00202 (3)	0.000	0.000
O1	0.0102 (6)	0.0074 (6)	0.0082 (5)	0.0043 (5)	−0.0001 (5)	0.0024 (4)
O2	0.0058 (5)	0.0069 (6)	0.0094 (6)	0.0021 (5)	−0.0024 (4)	−0.0017 (4)

Geometric parameters (Å, º)

Cd1—O1	2.2348 (17)	Te1—O1^viii	1.9339 (18)
Cd1—O2^i	2.2455 (17)	Te1—O1^iii	1.9339 (17)
Cd1—O1^ii	2.2907 (19)	Te1—O1^ix	1.9339 (17)
Cd1—O2^iii	2.3051 (18)	Te1—O1^x	1.9339 (17)
Cd1—O2	2.3370 (18)	Te1—O1^xi	1.9339 (17)
Cd1—O1^iv	2.4658 (19)	Te1—O1	1.9339 (17)
Cd1—Te2	3.2608 (2)	Te2—O2	1.9290 (17)
Cd1—Te1^v	3.3420 (2)	Te2—O2^xii	1.9290 (17)
Cd1—Cd1^ii	3.3606 (3)	Te2—O2^iii	1.9290 (17)
Cd1—Cd1^vi	3.4239 (3)	Te2—O2^xiii	1.9291 (17)
Cd1—Cd1^vii	3.4537 (2)	Te2—O2^xiv	1.9291 (17)
Cd1—Cd1^i	3.4538 (2)	Te2—O2^xi	1.9291 (17)
O1—Cd1—O2^i	94.05 (7)	O1^x—Te1—Cd1^xvii	79.65 (6)
O1—Cd1—O1^ii	84.10 (7)	O1^xi—Te1—Cd1^xvii	100.35 (6)
O2^i—Cd1—O1^ii	120.35 (7)	O1—Te1—Cd1^xvii	138.37 (6)
O1—Cd1—O2^iii	107.98 (7)	Cd1^xv—Te1—Cd1^xvii	117.776 (1)
O2^i—Cd1—O2^iii	82.41 (7)	Cd1^xvi—Te1—Cd1^xvii	62.224 (1)
O1^ii—Cd1—O2^iii	154.11 (6)	Cd1^ii—Te1—Cd1^xvii	180.0
O1—Cd1—O2	107.37 (6)	O1^viii—Te1—Cd1^xviii	100.35 (6)
O2^i—Cd1—O2	148.88 (4)	O1^iii—Te1—Cd1^xviii	79.65 (6)
O1^ii—Cd1—O2	84.88 (6)	O1^ix—Te1—Cd1^xviii	46.92 (5)
O2^iii—Cd1—O2	69.79 (8)	O1^x—Te1—Cd1^xviii	138.37 (6)
O1—Cd1—O1^iv	144.36 (6)	O1^xi—Te1—Cd1^xviii	41.63 (6)
O2^i—Cd1—O1^iv	82.90 (6)	O1—Te1—Cd1^xviii	133.08 (5)
O1^ii—Cd1—O1^iv	67.58 (8)	Cd1^xv—Te1—Cd1^xviii	62.225 (1)
O2^iii—Cd1—O1^iv	106.78 (6)	Cd1^xvi—Te1—Cd1^xviii	117.775 (1)
O2—Cd1—O1^iv	91.75 (6)	Cd1^ii—Te1—Cd1^xviii	117.775 (1)
O1—Cd1—Te2	119.57 (5)	Cd1^xvii—Te1—Cd1^xviii	62.225 (1)
O2^i—Cd1—Te2	113.76 (5)	O1^viii—Te1—Cd1^xix	79.65 (6)
O1^ii—Cd1—Te2	118.53 (5)	O1^iii—Te1—Cd1^xix	100.35 (6)
O2^iii—Cd1—Te2	35.59 (4)	O1^ix—Te1—Cd1^xix	133.08 (5)
O2—Cd1—Te2	35.72 (4)	O1^x—Te1—Cd1^xix	41.63 (6)
O1^iv—Cd1—Te2	93.60 (4)	O1^xi—Te1—Cd1^xix	138.37 (6)
O1—Cd1—Te1^v	111.58 (5)	O1—Te1—Cd1^xix	46.92 (5)
O2^i—Cd1—Te1^v	97.31 (5)	Cd1^xv—Te1—Cd1^xix	117.775 (1)
O1^ii—Cd1—Te1^v	34.11 (4)	Cd1^xvi—Te1—Cd1^xix	62.225 (1)
O2^iii—Cd1—Te1^v	140.34 (4)	Cd1^ii—Te1—Cd1^xix	62.225 (1)
O2—Cd1—Te1^v	95.47 (4)	Cd1^xvii—Te1—Cd1^xix	117.775 (1)
O1^iv—Cd1—Te1^v	34.95 (4)	Cd1^xviii—Te1—Cd1^xix	180.0
Te2—Cd1—Te1^v	116.088 (5)	O2—Te2—O2^xii	93.00 (8)
O1—Cd1—Cd1^ii	42.69 (5)	O2—Te2—O2^iii	87.00 (8)
O2^i—Cd1—Cd1^ii	113.04 (5)	O2^xii—Te2—O2^iii	180.00 (11)
O1^ii—Cd1—Cd1^ii	41.41 (4)	O2—Te2—O2^xiii	180.0
O2^iii—Cd1—Cd1^ii	144.94 (5)	O2^xii—Te2—O2^xiii	87.00 (8)
O2—Cd1—Cd1^ii	97.92 (4)	O2^iii—Te2—O2^xiii	93.00 (8)
O1^iv—Cd1—Cd1^ii	106.29 (4)	O2—Te2—O2^xiv	93.00 (8)
Te2—Cd1—Cd1^ii	130.823 (8)	O2^xii—Te2—O2^xiv	87.00 (8)
Te1^v—Cd1—Cd1^ii	71.352 (5)	O2^iii—Te2—O2^xiv	93.00 (8)
O1—Cd1—Cd1^vi	104.72 (5)	O2^xiii—Te2—O2^xiv	87.00 (8)
O2^i—Cd1—Cd1^vi	41.86 (5)	O2—Te2—O2^xi	87.00 (8)
O1^ii—Cd1—Cd1^vi	159.57 (5)	O2^xii—Te2—O2^xi	93.00 (8)
O2^iii—Cd1—Cd1^vi	40.55 (4)	O2^iii—Te2—O2^xi	87.00 (8)
O2—Cd1—Cd1^vi	109.20 (4)	O2^xiii—Te2—O2^xi	93.00 (8)
O1^iv—Cd1—Cd1^vi	96.51 (4)	O2^xiv—Te2—O2^xi	180.00 (13)
Te2—Cd1—Cd1^vi	73.547 (5)	O2—Te2—Cd1^xiii	134.98 (5)
Te1^v—Cd1—Cd1^vi	126.995 (8)	O2^xii—Te2—Cd1^xiii	44.06 (5)
Cd1^ii—Cd1—Cd1^vi	143.877 (10)	O2^iii—Te2—Cd1^xiii	135.94 (5)
O1—Cd1—Cd1^vii	104.17 (5)	O2^xiii—Te2—Cd1^xiii	45.02 (5)
O2^i—Cd1—Cd1^vii	153.98 (5)	O2^xiv—Te2—Cd1^xiii	96.56 (5)
O1^ii—Cd1—Cd1^vii	45.47 (5)	O2^xi—Te2—Cd1^xiii	83.44 (5)
O2^iii—Cd1—Cd1^vii	108.67 (4)	O2—Te2—Cd1^xi	44.06 (5)
O2—Cd1—Cd1^vii	40.10 (4)	O2^xii—Te2—Cd1^xi	83.44 (5)
O1^iv—Cd1—Cd1^vii	71.44 (4)	O2^iii—Te2—Cd1^xi	96.56 (5)
Te2—Cd1—Cd1^vii	73.148 (6)	O2^xiii—Te2—Cd1^xi	135.94 (5)
Te1^v—Cd1—Cd1^vii	58.887 (1)	O2^xiv—Te2—Cd1^xi	134.98 (5)
Cd1^ii—Cd1—Cd1^vii	71.628 (5)	O2^xi—Te2—Cd1^xi	45.02 (5)
Cd1^vi—Cd1—Cd1^vii	143.600 (10)	Cd1^xiii—Te2—Cd1^xi	106.152 (5)
O1—Cd1—Cd1^i	122.01 (5)	O2—Te2—Cd1	45.02 (5)
O2^i—Cd1—Cd1^i	42.10 (5)	O2^xii—Te2—Cd1	135.94 (5)
O1^ii—Cd1—Cd1^i	90.20 (4)	O2^iii—Te2—Cd1	44.06 (5)
O2^iii—Cd1—Cd1^i	101.62 (5)	O2^xiii—Te2—Cd1	134.98 (5)
O2—Cd1—Cd1^i	129.56 (4)	O2^xiv—Te2—Cd1	83.44 (5)
O1^iv—Cd1—Cd1^i	41.48 (4)	O2^xi—Te2—Cd1	96.56 (5)
Te2—Cd1—Cd1^i	113.622 (7)	Cd1^xiii—Te2—Cd1	180.0
Te1^v—Cd1—Cd1^i	58.888 (1)	Cd1^xi—Te2—Cd1	73.847 (5)
Cd1^ii—Cd1—Cd1^i	110.788 (6)	O2—Te2—Cd1^xiv	135.94 (5)
Cd1^vi—Cd1—Cd1^i	69.450 (8)	O2^xii—Te2—Cd1^xiv	96.56 (5)
Cd1^vii—Cd1—Cd1^i	111.882 (5)	O2^iii—Te2—Cd1^xiv	83.44 (5)
O1^viii—Te1—O1^iii	180.0	O2^xiii—Te2—Cd1^xiv	44.06 (5)
O1^viii—Te1—O1^ix	93.54 (7)	O2^xiv—Te2—Cd1^xiv	45.02 (5)
O1^iii—Te1—O1^ix	86.46 (7)	O2^xi—Te2—Cd1^xiv	134.98 (5)
O1^viii—Te1—O1^x	93.54 (7)	Cd1^xiii—Te2—Cd1^xiv	73.848 (5)
O1^iii—Te1—O1^x	86.46 (7)	Cd1^xi—Te2—Cd1^xiv	180.0
O1^ix—Te1—O1^x	93.54 (7)	Cd1—Te2—Cd1^xiv	106.153 (5)
O1^viii—Te1—O1^xi	86.46 (7)	O2—Te2—Cd1^xii	83.44 (5)
O1^iii—Te1—O1^xi	93.54 (7)	O2^xii—Te2—Cd1^xii	45.02 (5)
O1^ix—Te1—O1^xi	86.46 (7)	O2^iii—Te2—Cd1^xii	134.98 (5)
O1^x—Te1—O1^xi	180.0	O2^xiii—Te2—Cd1^xii	96.56 (5)
O1^viii—Te1—O1	86.46 (7)	O2^xiv—Te2—Cd1^xii	44.06 (5)
O1^iii—Te1—O1	93.54 (7)	O2^xi—Te2—Cd1^xii	135.94 (5)
O1^ix—Te1—O1	180.0	Cd1^xiii—Te2—Cd1^xii	73.848 (5)
O1^x—Te1—O1	86.46 (7)	Cd1^xi—Te2—Cd1^xii	106.152 (5)
O1^xi—Te1—O1	93.54 (7)	Cd1—Te2—Cd1^xii	106.153 (5)
O1^viii—Te1—Cd1^xv	41.63 (6)	Cd1^xiv—Te2—Cd1^xii	73.848 (5)
O1^iii—Te1—Cd1^xv	138.37 (6)	O2—Te2—Cd1^iii	96.56 (5)
O1^ix—Te1—Cd1^xv	79.65 (6)	O2^xii—Te2—Cd1^iii	134.98 (5)
O1^x—Te1—Cd1^xv	133.08 (6)	O2^iii—Te2—Cd1^iii	45.02 (5)
O1^xi—Te1—Cd1^xv	46.92 (6)	O2^xiii—Te2—Cd1^iii	83.44 (5)
O1—Te1—Cd1^xv	100.35 (6)	O2^xiv—Te2—Cd1^iii	135.94 (5)
O1^viii—Te1—Cd1^xvi	138.37 (6)	O2^xi—Te2—Cd1^iii	44.06 (5)
O1^iii—Te1—Cd1^xvi	41.63 (6)	Cd1^xiii—Te2—Cd1^iii	106.152 (5)
O1^ix—Te1—Cd1^xvi	100.35 (6)	Cd1^xi—Te2—Cd1^iii	73.848 (5)
O1^x—Te1—Cd1^xvi	46.92 (6)	Cd1—Te2—Cd1^iii	73.847 (5)
O1^xi—Te1—Cd1^xvi	133.08 (6)	Cd1^xiv—Te2—Cd1^iii	106.152 (5)
O1—Te1—Cd1^xvi	79.65 (6)	Cd1^xii—Te2—Cd1^iii	180.000 (11)
Cd1^xv—Te1—Cd1^xvi	180.0	Te1—O1—Cd1	139.23 (10)
O1^viii—Te1—Cd1^ii	46.92 (5)	Te1—O1—Cd1^ii	104.25 (8)
O1^iii—Te1—Cd1^ii	133.08 (5)	Cd1—O1—Cd1^ii	95.90 (7)
O1^ix—Te1—Cd1^ii	138.37 (6)	Te1—O1—Cd1^xix	98.13 (7)
O1^x—Te1—Cd1^ii	100.35 (6)	Cd1—O1—Cd1^xix	116.00 (7)
O1^xi—Te1—Cd1^ii	79.65 (6)	Cd1^ii—O1—Cd1^xix	93.05 (7)
O1—Te1—Cd1^ii	41.63 (6)	Te2—O2—Cd1^vii	147.03 (10)
Cd1^xv—Te1—Cd1^ii	62.223 (1)	Te2—O2—Cd1^xi	100.35 (7)
Cd1^xvi—Te1—Cd1^ii	117.776 (1)	Cd1^vii—O2—Cd1^xi	97.59 (7)
O1^viii—Te1—Cd1^xvii	133.08 (5)	Te2—O2—Cd1	99.25 (7)
O1^iii—Te1—Cd1^xvii	46.92 (5)	Cd1^vii—O2—Cd1	97.80 (7)
O1^ix—Te1—Cd1^xvii	41.63 (6)	Cd1^xi—O2—Cd1	115.12 (8)

Symmetry codes: (i) y−1/3, −x+y+1/3, −z+1/3; (ii) −x+1/3, −y+2/3, −z+2/3; (iii) −y, x−y, z; (iv) −y+1/3, x−y+2/3, z−1/3; (v) x+1/3, y+2/3, z−1/3; (vi) −x−1/3, −y+1/3, −z+1/3; (vii) x−y+2/3, x+1/3, −z+1/3; (viii) y, −x+y, −z+1; (ix) −x, −y, −z+1; (x) x−y, x, −z+1; (xi) −x+y, −x, z; (xii) y, −x+y, −z; (xiii) −x, −y, −z; (xiv) x−y, x, −z; (xv) −y+2/3, x−y+1/3, z+1/3; (xvi) y−2/3, −x+y−1/3, −z+2/3; (xvii) x−1/3, y−2/3, z+1/3; (xviii) x−y+1/3, x−1/3, −z+2/3; (xix) −x+y−1/3, −x+1/3, z+1/3.