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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989023008952/pk2696sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989023008952/pk2696Isup2.hkl
Contains datablock I

CCDC reference: 2300781

Computing details top

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 top
Crystal data top
YCrB4Dx = 5.174 Mg m3
Mr = 184.15Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, PbamCell parameters from 6090 reflections
a = 5.9425 (2) Åθ = 3.5–44.9°
b = 11.4831 (4) ŵ = 28.57 mm1
c = 3.46425 (12) ÅT = 294 K
V = 236.40 (1) Å3Block, metallic
Z = 40.05 × 0.03 × 0.03 mm
F(000) = 332
Data collection top
XtaLAB Synergy, HyPix
diffractometer
1074 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Mo) X-ray Source865 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.036
Detector resolution: 10.0000 pixels mm-1θmax = 44.9°, θmin = 3.6°
ω scansh = 1111
Absorption correction: numerical
(CrysAlisPro; Rigaku OD, 2021)
k = 2222
Tmin = 0.367, Tmax = 0.655l = 66
13376 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0074P)2 + 0.1807P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.015(Δ/σ)max = 0.020
wR(F2) = 0.029Δρmax = 0.58 e Å3
S = 1.11Δρmin = 0.71 e Å3
1074 reflectionsExtinction correction: SHELXL (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
38 parametersExtinction coefficient: 0.0111 (7)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Y0.12446 (2)0.15077 (2)0.0000000.00285 (3)
Cr0.12421 (4)0.41902 (2)0.0000000.00267 (3)
B10.2818 (3)0.31614 (15)0.5000000.0042 (2)
B20.3630 (4)0.46779 (13)0.5000000.0042 (2)
B30.3869 (4)0.04697 (12)0.5000000.0036 (2)
B40.4746 (3)0.19170 (13)0.5000000.0041 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Y0.00298 (4)0.00275 (4)0.00284 (4)0.00027 (4)0.0000.000
Cr0.00262 (6)0.00241 (6)0.00297 (6)0.00007 (6)0.0000.000
B10.0045 (5)0.0035 (4)0.0047 (5)0.0007 (4)0.0000.000
B20.0037 (6)0.0035 (4)0.0053 (5)0.0001 (5)0.0000.000
B30.0029 (5)0.0034 (4)0.0043 (4)0.0000 (5)0.0000.000
B40.0041 (5)0.0028 (5)0.0054 (5)0.0001 (4)0.0000.000
Geometric parameters (Å, º) top
Y—B32.6177 (16)Cr—B3vii2.2723 (9)
Y—B3i2.6177 (16)Cr—B1i2.2962 (11)
Y—B4ii2.6582 (11)Cr—B12.2962 (11)
Y—B4iii2.6582 (11)Cr—B2i2.3081 (16)
Y—B2iii2.6959 (15)Cr—B22.3081 (16)
Y—B2ii2.6959 (15)Cr—B4iii2.3254 (10)
Y—B1iii2.7003 (12)Cr—B4ii2.3254 (10)
Y—B1ii2.7003 (12)Cr—Crviii2.3745 (4)
Y—B2iv2.7241 (11)B1—B21.807 (2)
Y—B2v2.7241 (11)B1—B4ii1.828 (2)
Y—B12.7350 (13)B1—B41.832 (2)
Y—B1i2.7350 (13)B2—B3vi1.741 (4)
Cr—B3iii2.2677 (15)B2—B2ix1.789 (5)
Cr—B3ii2.2677 (15)B3—B3x1.724 (4)
Cr—B3vi2.2723 (9)B3—B41.742 (2)
B3—Y—B3i82.86 (6)B2—B1—Crxi67.24 (6)
B3—Y—B4ii94.49 (3)B4ii—B1—Crxi67.55 (5)
B3i—Y—B4ii160.16 (5)B4—B1—Crxi131.03 (3)
B3—Y—B4iii160.16 (5)Cr—B1—Crxi97.93 (6)
B3i—Y—B4iii94.49 (3)B2—B1—Yxii70.31 (7)
B4ii—Y—B4iii81.33 (4)B4ii—B1—Yxii139.48 (3)
B3—Y—B2iii122.58 (4)B4—B1—Yxii68.78 (5)
B3i—Y—B2iii71.84 (4)Cr—B1—Yxii135.97 (7)
B4ii—Y—B2iii124.69 (6)Crxi—B1—Yxii75.60 (2)
B4iii—Y—B2iii74.45 (4)B2—B1—Yxiii70.31 (7)
B3—Y—B2ii71.84 (4)B4ii—B1—Yxiii139.48 (3)
B3i—Y—B2ii122.58 (4)B4—B1—Yxiii68.78 (5)
B4ii—Y—B2ii74.45 (4)Cr—B1—Yxiii75.60 (2)
B4iii—Y—B2ii124.69 (5)Crxi—B1—Yxiii135.97 (7)
B2iii—Y—B2ii79.96 (5)Yxii—B1—Yxiii79.80 (4)
B3—Y—B1iii159.68 (5)B2—B1—Yxi139.50 (3)
B3i—Y—B1iii95.10 (4)B4ii—B1—Yxi67.94 (6)
B4ii—Y—B1iii93.99 (4)B4—B1—Yxi70.86 (5)
B4iii—Y—B1iii39.96 (4)Cr—B1—Yxi134.07 (6)
B2iii—Y—B1iii39.13 (5)Crxi—B1—Yxi74.94 (2)
B2ii—Y—B1iii92.78 (5)Yxii—B1—Yxi87.09 (2)
B3—Y—B1ii95.10 (4)Yxiii—B1—Yxi139.62 (6)
B3i—Y—B1ii159.68 (5)B2—B1—Y139.50 (3)
B4ii—Y—B1ii39.96 (4)B4ii—B1—Y67.94 (6)
B4iii—Y—B1ii93.99 (4)B4—B1—Y70.86 (5)
B2iii—Y—B1ii92.78 (5)Cr—B1—Y74.94 (2)
B2ii—Y—B1ii39.13 (5)Crxi—B1—Y134.07 (6)
B1iii—Y—B1ii79.80 (4)Yxii—B1—Y139.62 (6)
B3—Y—B2iv93.05 (4)Yxiii—B1—Y87.09 (2)
B3i—Y—B2iv37.98 (7)Yxi—B1—Y78.59 (4)
B4ii—Y—B2iv161.52 (6)B3vi—B2—B2ix124.09 (14)
B4iii—Y—B2iv96.88 (3)B3vi—B2—B1105.99 (17)
B2iii—Y—B2iv38.53 (9)B2ix—B2—B1129.92 (17)
B2ii—Y—B2iv92.00 (3)B3vi—B2—Cr66.58 (9)
B1iii—Y—B2iv73.82 (5)B2ix—B2—Cr131.30 (4)
B1ii—Y—B2iv122.48 (5)B1—B2—Cr66.55 (6)
B3—Y—B2v37.98 (7)B3vi—B2—Crxi66.58 (9)
B3i—Y—B2v93.05 (4)B2ix—B2—Crxi131.30 (4)
B4ii—Y—B2v96.88 (3)B1—B2—Crxi66.55 (6)
B4iii—Y—B2v161.52 (6)Cr—B2—Crxi97.26 (9)
B2iii—Y—B2v92.00 (3)B3vi—B2—Yxii139.05 (5)
B2ii—Y—B2v38.53 (9)B2ix—B2—Yxii71.58 (9)
B1iii—Y—B2v122.48 (5)B1—B2—Yxii70.56 (6)
B1ii—Y—B2v73.82 (5)Cr—B2—Yxii135.56 (6)
B2iv—Y—B2v78.97 (4)Crxi—B2—Yxii75.50 (2)
B3—Y—B172.15 (4)B3vi—B2—Yxiii139.05 (5)
B3i—Y—B1122.11 (5)B2ix—B2—Yxiii71.58 (9)
B4ii—Y—B139.59 (4)B1—B2—Yxiii70.56 (6)
B4iii—Y—B193.14 (3)Cr—B2—Yxiii75.50 (2)
B2iii—Y—B1162.65 (5)Crxi—B2—Yxiii135.56 (6)
B2ii—Y—B198.09 (3)Yxii—B2—Yxiii79.95 (5)
B1iii—Y—B1124.49 (3)B3vi—B2—Yvi67.70 (5)
B1ii—Y—B175.75 (3)B2ix—B2—Yvi69.88 (7)
B2iv—Y—B1158.26 (6)B1—B2—Yvi138.64 (4)
B2v—Y—B197.09 (4)Cr—B2—Yvi132.94 (8)
B3—Y—B1i122.11 (5)Crxi—B2—Yvi74.15 (3)
B3i—Y—B1i72.15 (4)Yxii—B2—Yvi88.01 (3)
B4ii—Y—B1i93.14 (3)Yxiii—B2—Yvi141.47 (9)
B4iii—Y—B1i39.59 (4)B3vi—B2—Yvii67.70 (5)
B2iii—Y—B1i98.09 (3)B2ix—B2—Yvii69.88 (7)
B2ii—Y—B1i162.65 (5)B1—B2—Yvii138.64 (4)
B1iii—Y—B1i75.75 (3)Cr—B2—Yvii74.15 (3)
B1ii—Y—B1i124.49 (3)Crxi—B2—Yvii132.94 (8)
B2iv—Y—B1i97.09 (4)Yxii—B2—Yvii141.47 (9)
B2v—Y—B1i158.26 (6)Yxiii—B2—Yvii88.01 (3)
B1—Y—B1i78.59 (4)Yvi—B2—Yvii78.97 (4)
B3iii—Cr—B3ii99.61 (9)B3x—B3—B2v109.78 (13)
B3iii—Cr—B3vi116.93 (3)B3x—B3—B4111.32 (18)
B3ii—Cr—B3vi44.63 (10)B2v—B3—B4138.90 (18)
B3iii—Cr—B3vii44.63 (10)B3x—B3—Crxii67.83 (9)
B3ii—Cr—B3vii116.93 (3)B2v—B3—Crxii128.34 (4)
B3vi—Cr—B3vii99.33 (5)B4—B3—Crxii69.48 (6)
B3iii—Cr—B1i76.47 (5)B3x—B3—Crxiii67.83 (9)
B3ii—Cr—B1i156.70 (6)B2v—B3—Crxiii128.34 (4)
B3vi—Cr—B1i156.85 (7)B4—B3—Crxiii69.48 (6)
B3vii—Cr—B1i76.67 (5)Crxii—B3—Crxiii99.61 (9)
B3iii—Cr—B1156.70 (6)B3x—B3—Criv67.54 (6)
B3ii—Cr—B176.47 (5)B2v—B3—Criv68.75 (5)
B3vi—Cr—B176.67 (5)B4—B3—Criv128.73 (4)
B3vii—Cr—B1156.85 (7)Crxii—B3—Criv135.37 (10)
B1i—Cr—B197.94 (6)Crxiii—B3—Criv63.07 (3)
B3iii—Cr—B2i76.55 (4)B3x—B3—Crv67.54 (6)
B3ii—Cr—B2i156.04 (5)B2v—B3—Crv68.75 (5)
B3vi—Cr—B2i115.66 (5)B4—B3—Crv128.73 (4)
B3vii—Cr—B2i44.67 (8)Crxii—B3—Crv63.07 (3)
B1i—Cr—B2i46.21 (5)Crxiii—B3—Crv135.37 (10)
B1—Cr—B2i116.12 (6)Criv—B3—Crv99.33 (5)
B3iii—Cr—B2156.04 (5)B3x—B3—Y138.55 (3)
B3ii—Cr—B276.55 (4)B2v—B3—Y74.33 (10)
B3vi—Cr—B244.67 (8)B4—B3—Y75.16 (6)
B3vii—Cr—B2115.66 (5)Crxii—B3—Y142.90 (6)
B1i—Cr—B2116.12 (6)Crxiii—B3—Y77.682 (19)
B1—Cr—B246.22 (5)Criv—B3—Y76.87 (3)
B2i—Cr—B297.26 (9)Crv—B3—Y141.41 (10)
B3iii—Cr—B4iii44.55 (5)B3x—B3—Yxi138.55 (3)
B3ii—Cr—B4iii115.17 (6)B2v—B3—Yxi74.33 (10)
B3vi—Cr—B4iii155.54 (7)B4—B3—Yxi75.15 (6)
B3vii—Cr—B4iii76.98 (5)Crxii—B3—Yxi77.682 (19)
B1i—Cr—B4iii46.59 (5)Crxiii—B3—Yxi142.89 (6)
B1—Cr—B4iii115.88 (4)Criv—B3—Yxi141.41 (10)
B2i—Cr—B4iii78.97 (5)Crv—B3—Yxi76.87 (3)
B2—Cr—B4iii157.93 (6)Y—B3—Yxi82.86 (6)
B3iii—Cr—B4ii115.17 (6)B3—B4—B1xiii104.59 (12)
B3ii—Cr—B4ii44.55 (5)B3—B4—B1123.87 (12)
B3vi—Cr—B4ii76.98 (5)B1xiii—B4—B1131.54 (10)
B3vii—Cr—B4ii155.54 (7)B3—B4—Crxiii65.97 (6)
B1i—Cr—B4ii115.88 (4)B1xiii—B4—Crxiii65.87 (5)
B1—Cr—B4ii46.59 (5)B1—B4—Crxiii131.74 (3)
B2i—Cr—B4ii157.93 (6)B3—B4—Crxii65.97 (6)
B2—Cr—B4ii78.97 (5)B1xiii—B4—Crxii65.87 (5)
B4iii—Cr—B4ii96.30 (6)B1—B4—Crxii131.74 (3)
B3iii—Cr—Crviii58.56 (3)Crxiii—B4—Crxii96.30 (6)
B3ii—Cr—Crviii58.56 (3)B3—B4—Yxii138.56 (3)
B3vi—Cr—Crviii58.37 (4)B1xiii—B4—Yxii72.47 (6)
B3vii—Cr—Crviii58.37 (4)B1—B4—Yxii71.26 (5)
B1i—Cr—Crviii131.03 (3)Crxiii—B4—Yxii136.83 (7)
B1—Cr—Crviii131.03 (3)Crxii—B4—Yxii76.03 (2)
B2i—Cr—Crviii101.08 (4)B3—B4—Yxiii138.56 (3)
B2—Cr—Crviii101.08 (4)B1xiii—B4—Yxiii72.47 (6)
B4iii—Cr—Crviii100.98 (4)B1—B4—Yxiii71.26 (5)
B4ii—Cr—Crviii100.98 (4)Crxiii—B4—Yxiii76.03 (2)
B3iii—Cr—Yvii98.87 (4)Crxii—B4—Yxiii136.83 (7)
B3ii—Cr—Yvii98.87 (4)Yxii—B4—Yxiii81.33 (4)
B3vi—Cr—Yvii56.65 (4)B3—B4—Yxi67.06 (7)
B3vii—Cr—Yvii56.65 (4)B1xiii—B4—Yxi138.40 (4)
B1i—Cr—Yvii104.42 (4)B1—B4—Yxi70.11 (5)
B1—Cr—Yvii104.42 (4)Crxiii—B4—Yxi131.73 (6)
B2i—Cr—Yvii59.17 (4)Crxii—B4—Yxi74.13 (2)
B2—Cr—Yvii59.17 (4)Yxii—B4—Yxi87.67 (2)
B4iii—Cr—Yvii131.60 (3)Yxiii—B4—Yxi141.34 (6)
B4ii—Cr—Yvii131.60 (3)B3—B4—Y67.06 (7)
Crviii—Cr—Yvii67.744 (10)B1xiii—B4—Y138.40 (4)
B2—B1—B4ii108.31 (12)B1—B4—Y70.11 (5)
B2—B1—B4125.79 (12)Crxiii—B4—Y74.13 (2)
B4ii—B1—B4125.90 (10)Crxii—B4—Y131.73 (6)
B2—B1—Cr67.24 (6)Yxii—B4—Y141.34 (6)
B4ii—B1—Cr67.55 (5)Yxiii—B4—Y87.67 (2)
B4—B1—Cr131.03 (3)Yxi—B4—Y78.16 (4)
Symmetry codes: (i) x, y, z1; (ii) x1/2, y+1/2, z; (iii) x1/2, y+1/2, z1; (iv) x+1/2, y1/2, z; (v) x+1/2, y1/2, 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.
Selected bond lengths (Å) in YCrB4 top
CrB10 Pentagonal prismFive-membered ring
Cr—B3×22.2677 (15)B3–B3viii1.724 (4)
Cr—B3×22.2723 (9)B2i–B3viii1.741 (4)
Cr—B1×22.2962 (11)B3–B41.742 (2)
Cr—B2×22.3081 (16)B1i–B2i1.807 (2)
Cr—B4×62.3254 (10)B1i–B41.828 (2)
YB14 Heptagonal prismSeven-membered ring
Y—B3×22.6177 (16)B2v–B3i1.741 (3)
Y—B4×22.6582 (11)B3i–B4i1.742 (2)
Y—B2×22.6959 (15)B2–B2v1.788 (4)
Y—B1×22.7003 (12)B1–B21.807 (2)
Y—B2×62.7241 (11)B1i–B41.828 (2)
Y—B1×22.7350 (13)B1–B41.832 (2)
Y—B4×62.7478 (14)B1i–B4i1.832 (2)
Interplanar atomic distances
Cri—Crx2.3745 (4)Yi—Y3.7446 (3)
Yi—Criii3.0517 (4)Yi—Yix3.7446 (3)
Yi—Crix3.0760 (3)Yi—Yii3.7653 (5)
Yi—Cr3.0789 (3)
Yi—Cri3.0803 (4)
Symmetry codes: (i) x + 1/2, -y + 1/2, z; (ii) -x + 1/2, y + 1/2, -z; (iii) 1 - x, 1 - y, -z; (v) 1 - x, 1 - y, 1 - z; (viii) 1 - x, -y, 1 - z; (ix) 1 + x, y, z; (x) -x + 1/2, y - 1/2, -z]
Atomic coordinates and anisotropic displacement parameters (10 3Å2) for YCrB4 top
The Y and Cr atoms lie on the Wyckoff sites 4h (x, y, 0), and the B atoms occupy the 4g (x, y, 1/2) site. The anisotropic displacement factor exponent takes the form: –2π2[(ha*)2U11 + ··· + 2hka*b*U12]. Uiso is defined as a third of the trace of the orthogonalized Uij tensor. U12 = U23 = 0.
AtomxyU11U22U33U12Uiso
Y0.12446 (2)0.15077 (2)0.00298 (4)0.00275 (4)0.00284 (4)0.00027 (4)0.00285 (3)
Cr0.12421 (4)0.41902 (2)0.00262 (6)0.00241 (6)0.00297 (6)0.00007 (6)0.00267 (3)
B10.2818 (3)0.31614 (15)0.0045 (5)0.0035 (4)0.0047 (5)0.0007 (4)0.0042 (2)
B20.3630 (4)0.46779 (13)0.0037 (6)0.0035 (4)0.0053 (5)0.0001 (5)0.0042 (2)
B30.3869 (4)0.04697 (12)0.0029 (5)0.0034 (4)0.0043 (4)-0.0001 (5)0.0036 (2)
B40.4746 (3)0.19170 (13)0.0041 (5)0.0028 (5)0.0054 (5)-0.0001 (4)0.0041 (2)
 

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