Redetermination of the crystal structure of yttrium chromium tetra­boride, YCrB₄, from single-crystal X-ray diffraction data

The structural parameters of yttrium chromium tetra­boride YCrB₄ were refined based on single-crystal X-ray diffraction data. The present study successfully refined all the positional and atomic displacement parameters of the Y, Cr, and B atoms.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](B-B) = 0.003 Å
• R factor = 0.015
• wR factor = 0.029
• Data-to-parameter ratio = 28.3

checkCIF/PLATON results

No syntax errors found



Alert level C
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      6.337 Check

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !
PLAT899_ALERT_4_G SHELXL-97  is Deprecated and Succeeded by SHELXL     2019/3 Note

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

   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2021); cell refinement: CrysAlis PRO (Rigaku OD, 2021); data reduction: CrysAlis PRO (Rigaku OD, 2021); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: VESTA (Momma & Izumi, 2011).

Yttrium chromium tetraboride

Crystal data

YCrB4	Dx = 5.174 Mg m^−3
Mr = 184.15	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbam	Cell parameters from 6090 reflections
a = 5.9425 (2) Å	θ = 3.5–44.9°
b = 11.4831 (4) Å	µ = 28.57 mm^−1
c = 3.46425 (12) Å	T = 294 K
V = 236.40 (1) Å^3	Block, metallic
Z = 4	0.05 × 0.03 × 0.03 mm
F(000) = 332

Data collection

XtaLAB Synergy, HyPix diffractometer	1074 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Mo) X-ray Source	865 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.036
Detector resolution: 10.0000 pixels mm^-1	θmax = 44.9°, θmin = 3.6°
ω scans	h = −11→11
Absorption correction: numerical (CrysAlisPro; Rigaku OD, 2021)	k = −22→22
Tmin = 0.367, Tmax = 0.655	l = −6→6
13376 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0074P)^2 + 0.1807P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.015	(Δ/σ)max = 0.020
wR(F^2) = 0.029	Δρmax = 0.58 e Å^−3
S = 1.11	Δρmin = −0.71 e Å^−3
1074 reflections	Extinction correction: SHELXL (Sheldrick, 2015b), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
38 parameters	Extinction coefficient: 0.0111 (7)

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
Y	0.12446 (2)	0.15077 (2)	0.000000	0.00285 (3)
Cr	0.12421 (4)	0.41902 (2)	0.000000	0.00267 (3)
B1	0.2818 (3)	0.31614 (15)	0.500000	0.0042 (2)
B2	0.3630 (4)	0.46779 (13)	0.500000	0.0042 (2)
B3	0.3869 (4)	0.04697 (12)	0.500000	0.0036 (2)
B4	0.4746 (3)	0.19170 (13)	0.500000	0.0041 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y	0.00298 (4)	0.00275 (4)	0.00284 (4)	0.00027 (4)	0.000	0.000
Cr	0.00262 (6)	0.00241 (6)	0.00297 (6)	0.00007 (6)	0.000	0.000
B1	0.0045 (5)	0.0035 (4)	0.0047 (5)	0.0007 (4)	0.000	0.000
B2	0.0037 (6)	0.0035 (4)	0.0053 (5)	0.0001 (5)	0.000	0.000
B3	0.0029 (5)	0.0034 (4)	0.0043 (4)	0.0000 (5)	0.000	0.000
B4	0.0041 (5)	0.0028 (5)	0.0054 (5)	−0.0001 (4)	0.000	0.000

Geometric parameters (Å, º)

Y—B3	2.6177 (16)	Cr—B3^vii	2.2723 (9)
Y—B3^i	2.6177 (16)	Cr—B1^i	2.2962 (11)
Y—B4^ii	2.6582 (11)	Cr—B1	2.2962 (11)
Y—B4^iii	2.6582 (11)	Cr—B2^i	2.3081 (16)
Y—B2^iii	2.6959 (15)	Cr—B2	2.3081 (16)
Y—B2^ii	2.6959 (15)	Cr—B4^iii	2.3254 (10)
Y—B1^iii	2.7003 (12)	Cr—B4^ii	2.3254 (10)
Y—B1^ii	2.7003 (12)	Cr—Cr^viii	2.3745 (4)
Y—B2^iv	2.7241 (11)	B1—B2	1.807 (2)
Y—B2^v	2.7241 (11)	B1—B4^ii	1.828 (2)
Y—B1	2.7350 (13)	B1—B4	1.832 (2)
Y—B1^i	2.7350 (13)	B2—B3^vi	1.741 (4)
Cr—B3^iii	2.2677 (15)	B2—B2^ix	1.789 (5)
Cr—B3^ii	2.2677 (15)	B3—B3^x	1.724 (4)
Cr—B3^vi	2.2723 (9)	B3—B4	1.742 (2)
B3—Y—B3^i	82.86 (6)	B2—B1—Cr^xi	67.24 (6)
B3—Y—B4^ii	94.49 (3)	B4^ii—B1—Cr^xi	67.55 (5)
B3^i—Y—B4^ii	160.16 (5)	B4—B1—Cr^xi	131.03 (3)
B3—Y—B4^iii	160.16 (5)	Cr—B1—Cr^xi	97.93 (6)
B3^i—Y—B4^iii	94.49 (3)	B2—B1—Y^xii	70.31 (7)
B4^ii—Y—B4^iii	81.33 (4)	B4^ii—B1—Y^xii	139.48 (3)
B3—Y—B2^iii	122.58 (4)	B4—B1—Y^xii	68.78 (5)
B3^i—Y—B2^iii	71.84 (4)	Cr—B1—Y^xii	135.97 (7)
B4^ii—Y—B2^iii	124.69 (6)	Cr^xi—B1—Y^xii	75.60 (2)
B4^iii—Y—B2^iii	74.45 (4)	B2—B1—Y^xiii	70.31 (7)
B3—Y—B2^ii	71.84 (4)	B4^ii—B1—Y^xiii	139.48 (3)
B3^i—Y—B2^ii	122.58 (4)	B4—B1—Y^xiii	68.78 (5)
B4^ii—Y—B2^ii	74.45 (4)	Cr—B1—Y^xiii	75.60 (2)
B4^iii—Y—B2^ii	124.69 (5)	Cr^xi—B1—Y^xiii	135.97 (7)
B2^iii—Y—B2^ii	79.96 (5)	Y^xii—B1—Y^xiii	79.80 (4)
B3—Y—B1^iii	159.68 (5)	B2—B1—Y^xi	139.50 (3)
B3^i—Y—B1^iii	95.10 (4)	B4^ii—B1—Y^xi	67.94 (6)
B4^ii—Y—B1^iii	93.99 (4)	B4—B1—Y^xi	70.86 (5)
B4^iii—Y—B1^iii	39.96 (4)	Cr—B1—Y^xi	134.07 (6)
B2^iii—Y—B1^iii	39.13 (5)	Cr^xi—B1—Y^xi	74.94 (2)
B2^ii—Y—B1^iii	92.78 (5)	Y^xii—B1—Y^xi	87.09 (2)
B3—Y—B1^ii	95.10 (4)	Y^xiii—B1—Y^xi	139.62 (6)
B3^i—Y—B1^ii	159.68 (5)	B2—B1—Y	139.50 (3)
B4^ii—Y—B1^ii	39.96 (4)	B4^ii—B1—Y	67.94 (6)
B4^iii—Y—B1^ii	93.99 (4)	B4—B1—Y	70.86 (5)
B2^iii—Y—B1^ii	92.78 (5)	Cr—B1—Y	74.94 (2)
B2^ii—Y—B1^ii	39.13 (5)	Cr^xi—B1—Y	134.07 (6)
B1^iii—Y—B1^ii	79.80 (4)	Y^xii—B1—Y	139.62 (6)
B3—Y—B2^iv	93.05 (4)	Y^xiii—B1—Y	87.09 (2)
B3^i—Y—B2^iv	37.98 (7)	Y^xi—B1—Y	78.59 (4)
B4^ii—Y—B2^iv	161.52 (6)	B3^vi—B2—B2^ix	124.09 (14)
B4^iii—Y—B2^iv	96.88 (3)	B3^vi—B2—B1	105.99 (17)
B2^iii—Y—B2^iv	38.53 (9)	B2^ix—B2—B1	129.92 (17)
B2^ii—Y—B2^iv	92.00 (3)	B3^vi—B2—Cr	66.58 (9)
B1^iii—Y—B2^iv	73.82 (5)	B2^ix—B2—Cr	131.30 (4)
B1^ii—Y—B2^iv	122.48 (5)	B1—B2—Cr	66.55 (6)
B3—Y—B2^v	37.98 (7)	B3^vi—B2—Cr^xi	66.58 (9)
B3^i—Y—B2^v	93.05 (4)	B2^ix—B2—Cr^xi	131.30 (4)
B4^ii—Y—B2^v	96.88 (3)	B1—B2—Cr^xi	66.55 (6)
B4^iii—Y—B2^v	161.52 (6)	Cr—B2—Cr^xi	97.26 (9)
B2^iii—Y—B2^v	92.00 (3)	B3^vi—B2—Y^xii	139.05 (5)
B2^ii—Y—B2^v	38.53 (9)	B2^ix—B2—Y^xii	71.58 (9)
B1^iii—Y—B2^v	122.48 (5)	B1—B2—Y^xii	70.56 (6)
B1^ii—Y—B2^v	73.82 (5)	Cr—B2—Y^xii	135.56 (6)
B2^iv—Y—B2^v	78.97 (4)	Cr^xi—B2—Y^xii	75.50 (2)
B3—Y—B1	72.15 (4)	B3^vi—B2—Y^xiii	139.05 (5)
B3^i—Y—B1	122.11 (5)	B2^ix—B2—Y^xiii	71.58 (9)
B4^ii—Y—B1	39.59 (4)	B1—B2—Y^xiii	70.56 (6)
B4^iii—Y—B1	93.14 (3)	Cr—B2—Y^xiii	75.50 (2)
B2^iii—Y—B1	162.65 (5)	Cr^xi—B2—Y^xiii	135.56 (6)
B2^ii—Y—B1	98.09 (3)	Y^xii—B2—Y^xiii	79.95 (5)
B1^iii—Y—B1	124.49 (3)	B3^vi—B2—Y^vi	67.70 (5)
B1^ii—Y—B1	75.75 (3)	B2^ix—B2—Y^vi	69.88 (7)
B2^iv—Y—B1	158.26 (6)	B1—B2—Y^vi	138.64 (4)
B2^v—Y—B1	97.09 (4)	Cr—B2—Y^vi	132.94 (8)
B3—Y—B1^i	122.11 (5)	Cr^xi—B2—Y^vi	74.15 (3)
B3^i—Y—B1^i	72.15 (4)	Y^xii—B2—Y^vi	88.01 (3)
B4^ii—Y—B1^i	93.14 (3)	Y^xiii—B2—Y^vi	141.47 (9)
B4^iii—Y—B1^i	39.59 (4)	B3^vi—B2—Y^vii	67.70 (5)
B2^iii—Y—B1^i	98.09 (3)	B2^ix—B2—Y^vii	69.88 (7)
B2^ii—Y—B1^i	162.65 (5)	B1—B2—Y^vii	138.64 (4)
B1^iii—Y—B1^i	75.75 (3)	Cr—B2—Y^vii	74.15 (3)
B1^ii—Y—B1^i	124.49 (3)	Cr^xi—B2—Y^vii	132.94 (8)
B2^iv—Y—B1^i	97.09 (4)	Y^xii—B2—Y^vii	141.47 (9)
B2^v—Y—B1^i	158.26 (6)	Y^xiii—B2—Y^vii	88.01 (3)
B1—Y—B1^i	78.59 (4)	Y^vi—B2—Y^vii	78.97 (4)
B3^iii—Cr—B3^ii	99.61 (9)	B3^x—B3—B2^v	109.78 (13)
B3^iii—Cr—B3^vi	116.93 (3)	B3^x—B3—B4	111.32 (18)
B3^ii—Cr—B3^vi	44.63 (10)	B2^v—B3—B4	138.90 (18)
B3^iii—Cr—B3^vii	44.63 (10)	B3^x—B3—Cr^xii	67.83 (9)
B3^ii—Cr—B3^vii	116.93 (3)	B2^v—B3—Cr^xii	128.34 (4)
B3^vi—Cr—B3^vii	99.33 (5)	B4—B3—Cr^xii	69.48 (6)
B3^iii—Cr—B1^i	76.47 (5)	B3^x—B3—Cr^xiii	67.83 (9)
B3^ii—Cr—B1^i	156.70 (6)	B2^v—B3—Cr^xiii	128.34 (4)
B3^vi—Cr—B1^i	156.85 (7)	B4—B3—Cr^xiii	69.48 (6)
B3^vii—Cr—B1^i	76.67 (5)	Cr^xii—B3—Cr^xiii	99.61 (9)
B3^iii—Cr—B1	156.70 (6)	B3^x—B3—Cr^iv	67.54 (6)
B3^ii—Cr—B1	76.47 (5)	B2^v—B3—Cr^iv	68.75 (5)
B3^vi—Cr—B1	76.67 (5)	B4—B3—Cr^iv	128.73 (4)
B3^vii—Cr—B1	156.85 (7)	Cr^xii—B3—Cr^iv	135.37 (10)
B1^i—Cr—B1	97.94 (6)	Cr^xiii—B3—Cr^iv	63.07 (3)
B3^iii—Cr—B2^i	76.55 (4)	B3^x—B3—Cr^v	67.54 (6)
B3^ii—Cr—B2^i	156.04 (5)	B2^v—B3—Cr^v	68.75 (5)
B3^vi—Cr—B2^i	115.66 (5)	B4—B3—Cr^v	128.73 (4)
B3^vii—Cr—B2^i	44.67 (8)	Cr^xii—B3—Cr^v	63.07 (3)
B1^i—Cr—B2^i	46.21 (5)	Cr^xiii—B3—Cr^v	135.37 (10)
B1—Cr—B2^i	116.12 (6)	Cr^iv—B3—Cr^v	99.33 (5)
B3^iii—Cr—B2	156.04 (5)	B3^x—B3—Y	138.55 (3)
B3^ii—Cr—B2	76.55 (4)	B2^v—B3—Y	74.33 (10)
B3^vi—Cr—B2	44.67 (8)	B4—B3—Y	75.16 (6)
B3^vii—Cr—B2	115.66 (5)	Cr^xii—B3—Y	142.90 (6)
B1^i—Cr—B2	116.12 (6)	Cr^xiii—B3—Y	77.682 (19)
B1—Cr—B2	46.22 (5)	Cr^iv—B3—Y	76.87 (3)
B2^i—Cr—B2	97.26 (9)	Cr^v—B3—Y	141.41 (10)
B3^iii—Cr—B4^iii	44.55 (5)	B3^x—B3—Y^xi	138.55 (3)
B3^ii—Cr—B4^iii	115.17 (6)	B2^v—B3—Y^xi	74.33 (10)
B3^vi—Cr—B4^iii	155.54 (7)	B4—B3—Y^xi	75.15 (6)
B3^vii—Cr—B4^iii	76.98 (5)	Cr^xii—B3—Y^xi	77.682 (19)
B1^i—Cr—B4^iii	46.59 (5)	Cr^xiii—B3—Y^xi	142.89 (6)
B1—Cr—B4^iii	115.88 (4)	Cr^iv—B3—Y^xi	141.41 (10)
B2^i—Cr—B4^iii	78.97 (5)	Cr^v—B3—Y^xi	76.87 (3)
B2—Cr—B4^iii	157.93 (6)	Y—B3—Y^xi	82.86 (6)
B3^iii—Cr—B4^ii	115.17 (6)	B3—B4—B1^xiii	104.59 (12)
B3^ii—Cr—B4^ii	44.55 (5)	B3—B4—B1	123.87 (12)
B3^vi—Cr—B4^ii	76.98 (5)	B1^xiii—B4—B1	131.54 (10)
B3^vii—Cr—B4^ii	155.54 (7)	B3—B4—Cr^xiii	65.97 (6)
B1^i—Cr—B4^ii	115.88 (4)	B1^xiii—B4—Cr^xiii	65.87 (5)
B1—Cr—B4^ii	46.59 (5)	B1—B4—Cr^xiii	131.74 (3)
B2^i—Cr—B4^ii	157.93 (6)	B3—B4—Cr^xii	65.97 (6)
B2—Cr—B4^ii	78.97 (5)	B1^xiii—B4—Cr^xii	65.87 (5)
B4^iii—Cr—B4^ii	96.30 (6)	B1—B4—Cr^xii	131.74 (3)
B3^iii—Cr—Cr^viii	58.56 (3)	Cr^xiii—B4—Cr^xii	96.30 (6)
B3^ii—Cr—Cr^viii	58.56 (3)	B3—B4—Y^xii	138.56 (3)
B3^vi—Cr—Cr^viii	58.37 (4)	B1^xiii—B4—Y^xii	72.47 (6)
B3^vii—Cr—Cr^viii	58.37 (4)	B1—B4—Y^xii	71.26 (5)
B1^i—Cr—Cr^viii	131.03 (3)	Cr^xiii—B4—Y^xii	136.83 (7)
B1—Cr—Cr^viii	131.03 (3)	Cr^xii—B4—Y^xii	76.03 (2)
B2^i—Cr—Cr^viii	101.08 (4)	B3—B4—Y^xiii	138.56 (3)
B2—Cr—Cr^viii	101.08 (4)	B1^xiii—B4—Y^xiii	72.47 (6)
B4^iii—Cr—Cr^viii	100.98 (4)	B1—B4—Y^xiii	71.26 (5)
B4^ii—Cr—Cr^viii	100.98 (4)	Cr^xiii—B4—Y^xiii	76.03 (2)
B3^iii—Cr—Y^vii	98.87 (4)	Cr^xii—B4—Y^xiii	136.83 (7)
B3^ii—Cr—Y^vii	98.87 (4)	Y^xii—B4—Y^xiii	81.33 (4)
B3^vi—Cr—Y^vii	56.65 (4)	B3—B4—Y^xi	67.06 (7)
B3^vii—Cr—Y^vii	56.65 (4)	B1^xiii—B4—Y^xi	138.40 (4)
B1^i—Cr—Y^vii	104.42 (4)	B1—B4—Y^xi	70.11 (5)
B1—Cr—Y^vii	104.42 (4)	Cr^xiii—B4—Y^xi	131.73 (6)
B2^i—Cr—Y^vii	59.17 (4)	Cr^xii—B4—Y^xi	74.13 (2)
B2—Cr—Y^vii	59.17 (4)	Y^xii—B4—Y^xi	87.67 (2)
B4^iii—Cr—Y^vii	131.60 (3)	Y^xiii—B4—Y^xi	141.34 (6)
B4^ii—Cr—Y^vii	131.60 (3)	B3—B4—Y	67.06 (7)
Cr^viii—Cr—Y^vii	67.744 (10)	B1^xiii—B4—Y	138.40 (4)
B2—B1—B4^ii	108.31 (12)	B1—B4—Y	70.11 (5)
B2—B1—B4	125.79 (12)	Cr^xiii—B4—Y	74.13 (2)
B4^ii—B1—B4	125.90 (10)	Cr^xii—B4—Y	131.73 (6)
B2—B1—Cr	67.24 (6)	Y^xii—B4—Y	141.34 (6)
B4^ii—B1—Cr	67.55 (5)	Y^xiii—B4—Y	87.67 (2)
B4—B1—Cr	131.03 (3)	Y^xi—B4—Y	78.16 (4)

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