α-SrZn5-Type solid solution, BaZn2.6Cu2.4

Simura, R.; Yamane, H.

doi:10.1107/S2056989019012532

α-SrZn₅-Type solid solution, BaZn_2.6Cu_2.4

BaCu_2.6Zn_2.4 has an α-SrZn₅-type structure. Although the Ba atom is larger than the Sr atom, the cell volume of title compound is smaller than that of α-SrZn₅. This can be attributed to the partial substitution of Cu atoms with Zn atoms, and the average Ba—Zn/Cu distance becomes shorter than the Sr—Zn distance.

Keywords: crystal structure; barium zinc copper.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989019012532/vn2152sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989019012532/vn2152Isup2.hkl Contains datablock I

CCDC reference: 1952238

checkCIF report

Key indicators

Single-crystal X-ray study
T = 300 K
Mean () = 0.000 Å
Disorder in main residue
R factor = 0.017
wR factor = 0.032
Data-to-parameter ratio = 26.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT077_ALERT_4_C Unitcell Contains Non-integer Number of Atoms ..     Please Check

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.25 Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          3 Report
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        79% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  5  )       100% Note
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          1 Note

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

   1 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX3 (Bruker, 2018); cell refinement: APEX3 (Bruker, 2018); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: Crystal Maker X (CrystalMaker Software, 2003); software used to prepare material for publication: publCIF (Westrip, 2010).

barium zinc copper top

Crystal data top

BaCu_2.60Zn_2.40	D_x = 6.744 Mg m⁻³
M_r = 459.5	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pnma	Cell parameters from 198 reflections
a = 12.9858 (3) Å	θ = 3.3–27.3°
b = 5.2162 (1) Å	µ = 32.87 mm⁻¹
c = 6.6804 (2) Å	T = 300 K
V = 452.51 (2) Å³	Chip, metallic light silver
Z = 4	0.10 × 0.07 × 0.06 mm
F(000) = 813.6

Data collection top

Bruker D8 QUEST diffractometer	956 reflections with I > 2σ(I)
Detector resolution: 7.3910 pixels mm^-1	R_int = 0.029
ω and σcans	θ_max = 34.4°, θ_min = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 1997)	h = −20→20
T_min = 0.49, T_max = 0.75	k = −8→7
9003 measured reflections	l = −10→10
1038 independent reflections

Refinement top

Refinement on F²	1 restraint
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0069P)² + 0.6738P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.017	(Δ/σ)_max = 0.003
wR(F²) = 0.032	Δρ_max = 0.96 e Å⁻³
S = 1.17	Δρ_min = −0.98 e Å⁻³
1038 reflections	Extinction correction: SHELXL-2014/7 (Sheldrick 2015b, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
39 parameters	Extinction coefficient: 0.00318 (18)

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ba1	0.41339 (2)	0.2500	0.87119 (3)	0.01724 (6)
Cu1	0.21263 (3)	0.2500	0.17198 (6)	0.01346 (8)
Zn2	0.21485 (3)	0.2500	0.56053 (6)	0.01585 (9)	0.555 (8)
Cu2	0.21485 (3)	0.2500	0.56053 (6)	0.01585 (9)	0.445 (8)
Zn3	0.35265 (2)	−0.00006 (5)	0.36005 (4)	0.01279 (7)	0.555 (4)
Cu3	0.35265 (2)	−0.00006 (5)	0.36005 (4)	0.01279 (7)	0.445 (4)
Zn4	0.01929 (3)	0.2500	0.08049 (6)	0.01551 (9)	0.735 (8)
Cu4	0.01929 (3)	0.2500	0.08049 (6)	0.01551 (9)	0.265 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.01853 (10)	0.01541 (10)	0.01779 (10)	0.000	0.00248 (7)	0.000
Cu1	0.01259 (17)	0.01619 (19)	0.01161 (16)	0.000	−0.00309 (13)	0.000
Zn2	0.01913 (19)	0.01558 (19)	0.01283 (17)	0.000	0.00354 (14)	0.000
Cu2	0.01913 (19)	0.01558 (19)	0.01283 (17)	0.000	0.00354 (14)	0.000
Zn3	0.01308 (12)	0.01109 (13)	0.01420 (13)	0.00054 (9)	−0.00154 (9)	0.00036 (9)
Cu3	0.01308 (12)	0.01109 (13)	0.01420 (13)	0.00054 (9)	−0.00154 (9)	0.00036 (9)
Zn4	0.01137 (16)	0.01599 (19)	0.01916 (19)	0.000	0.00157 (13)	0.000
Cu4	0.01137 (16)	0.01599 (19)	0.01916 (19)	0.000	0.00157 (13)	0.000

Geometric parameters (Å, º) top

Ba1—Cu1ⁱ	3.2916 (5)	Cu1—Zn3^vii	2.6001 (4)
Ba1—Zn2	3.3097 (5)	Cu1—Zn3^viii	2.6001 (4)
Ba1—Zn4ⁱⁱ	3.3160 (5)	Cu1—Zn2^ix	2.8711 (2)
Ba1—Zn2ⁱⁱⁱ	3.3429 (3)	Cu1—Zn2^vii	2.8711 (3)
Ba1—Zn2^iv	3.3429 (3)	Zn2—Zn3^x	2.5440 (4)
Ba1—Cu1ⁱⁱⁱ	3.3542 (3)	Zn2—Zn3ⁱⁱⁱ	2.5440 (4)
Ba1—Cu1^iv	3.3542 (3)	Zn2—Zn3	2.5879 (4)
Ba1—Zn4ⁱⁱⁱ	3.3672 (3)	Zn2—Zn3^vi	2.5879 (4)
Ba1—Zn4^iv	3.3672 (3)	Zn3—Zn4ⁱⁱ	2.5576 (4)
Ba1—Zn3^v	3.6040 (3)	Zn3—Zn4ⁱⁱⁱ	2.5756 (4)
Ba1—Zn3ⁱ	3.6040 (3)	Zn3—Zn3^xi	2.6075 (5)
Cu1—Zn3^vi	2.5664 (4)	Zn3—Zn3^vi	2.6087 (5)
Cu1—Zn3	2.5664 (4)	Zn4—Zn4^xii	2.8652 (3)
Cu1—Zn4	2.5840 (6)	Zn4—Zn4^xiii	2.8652 (3)
Cu1—Zn2	2.5958 (5)

Cu1ⁱ—Ba1—Zn2	76.456 (11)	Zn3ⁱⁱⁱ—Zn2—Ba1^ix	121.722 (15)
Cu1ⁱ—Ba1—Zn4ⁱⁱ	152.125 (12)	Zn3—Zn2—Ba1^ix	122.810 (14)
Zn2—Ba1—Zn4ⁱⁱ	75.669 (11)	Zn3^vi—Zn2—Ba1^ix	75.843 (9)
Cu1ⁱ—Ba1—Zn2ⁱⁱⁱ	51.279 (6)	Cu1—Zn2—Ba1^ix	67.425 (9)
Zn2—Ba1—Zn2ⁱⁱⁱ	81.327 (5)	Cu1^iv—Zn2—Ba1^ix	63.436 (8)
Zn4ⁱⁱ—Ba1—Zn2ⁱⁱⁱ	123.428 (7)	Cu1ⁱⁱⁱ—Zn2—Ba1^ix	165.984 (15)
Cu1ⁱ—Ba1—Zn2^iv	51.279 (6)	Ba1—Zn2—Ba1^ix	128.704 (6)
Zn2—Ba1—Zn2^iv	81.327 (5)	Ba1^vii—Zn2—Ba1^ix	102.556 (13)
Zn4ⁱⁱ—Ba1—Zn2^iv	123.428 (7)	Zn3^x—Zn2—Ba1^xv	64.323 (11)
Zn2ⁱⁱⁱ—Ba1—Zn2^iv	102.555 (13)	Zn3ⁱⁱⁱ—Zn2—Ba1^xv	64.323 (11)
Cu1ⁱ—Ba1—Cu1ⁱⁱⁱ	81.710 (5)	Zn3—Zn2—Ba1^xv	138.309 (12)
Zn2—Ba1—Cu1ⁱⁱⁱ	51.038 (6)	Zn3^vi—Zn2—Ba1^xv	138.309 (12)
Zn4ⁱⁱ—Ba1—Cu1ⁱⁱⁱ	80.868 (9)	Cu1—Zn2—Ba1^xv	96.009 (15)
Zn2ⁱⁱⁱ—Ba1—Cu1ⁱⁱⁱ	45.610 (9)	Cu1^iv—Zn2—Ba1^xv	107.206 (11)
Zn2^iv—Ba1—Cu1ⁱⁱⁱ	120.913 (11)	Cu1ⁱⁱⁱ—Zn2—Ba1^xv	107.206 (11)
Cu1ⁱ—Ba1—Cu1^iv	81.710 (5)	Ba1—Zn2—Ba1^xv	134.520 (11)
Zn2—Ba1—Cu1^iv	51.038 (6)	Ba1^vii—Zn2—Ba1^xv	63.193 (8)
Zn4ⁱⁱ—Ba1—Cu1^iv	80.868 (9)	Ba1^ix—Zn2—Ba1^xv	63.193 (8)
Zn2ⁱⁱⁱ—Ba1—Cu1^iv	120.913 (11)	Zn2^vii—Zn3—Zn4ⁱⁱ	132.457 (17)
Zn2^iv—Ba1—Cu1^iv	45.610 (9)	Zn2^vii—Zn3—Cu1	68.362 (11)
Cu1ⁱⁱⁱ—Ba1—Cu1^iv	102.074 (12)	Zn4ⁱⁱ—Zn3—Cu1	114.601 (13)
Cu1ⁱ—Ba1—Zn4ⁱⁱⁱ	123.899 (7)	Zn2^vii—Zn3—Zn4ⁱⁱⁱ	114.379 (13)
Zn2—Ba1—Zn4ⁱⁱⁱ	80.829 (9)	Zn4ⁱⁱ—Zn3—Zn4ⁱⁱⁱ	67.858 (9)
Zn4ⁱⁱ—Ba1—Zn4ⁱⁱⁱ	50.766 (6)	Cu1—Zn3—Zn4ⁱⁱⁱ	174.066 (17)
Zn2ⁱⁱⁱ—Ba1—Zn4ⁱⁱⁱ	75.123 (8)	Zn2^vii—Zn3—Zn2	115.282 (11)
Zn2^iv—Ba1—Zn4ⁱⁱⁱ	162.151 (12)	Zn4ⁱⁱ—Zn3—Zn2	104.336 (14)
Cu1ⁱⁱⁱ—Ba1—Zn4ⁱⁱⁱ	45.217 (9)	Cu1—Zn3—Zn2	60.479 (14)
Cu1^iv—Ba1—Zn4ⁱⁱⁱ	120.008 (10)	Zn4ⁱⁱⁱ—Zn3—Zn2	113.935 (15)
Cu1ⁱ—Ba1—Zn4^iv	123.899 (7)	Zn2^vii—Zn3—Cu1ⁱⁱⁱ	105.132 (14)
Zn2—Ba1—Zn4^iv	80.829 (9)	Zn4ⁱⁱ—Zn3—Cu1ⁱⁱⁱ	114.021 (16)
Zn4ⁱⁱ—Ba1—Zn4^iv	50.766 (6)	Cu1—Zn3—Cu1ⁱⁱⁱ	114.595 (11)
Zn2ⁱⁱⁱ—Ba1—Zn4^iv	162.151 (12)	Zn4ⁱⁱⁱ—Zn3—Cu1ⁱⁱⁱ	59.898 (13)
Zn2^iv—Ba1—Zn4^iv	75.123 (8)	Zn2—Zn3—Cu1ⁱⁱⁱ	67.204 (10)
Cu1ⁱⁱⁱ—Ba1—Zn4^iv	120.008 (10)	Zn2^vii—Zn3—Zn3^xi	59.170 (7)
Cu1^iv—Ba1—Zn4^iv	45.217 (9)	Zn4ⁱⁱ—Zn3—Zn3^xi	120.663 (8)
Zn4ⁱⁱⁱ—Ba1—Zn4^iv	101.532 (12)	Cu1—Zn3—Zn3^xi	120.547 (7)
Cu1ⁱ—Ba1—Zn3^v	43.406 (7)	Zn4ⁱⁱⁱ—Zn3—Zn3^xi	59.590 (7)
Zn2—Ba1—Zn3^v	113.437 (9)	Zn2—Zn3—Zn3^xi	120.266 (7)
Zn4ⁱⁱ—Ba1—Zn3^v	156.251 (6)	Cu1ⁱⁱⁱ—Zn3—Zn3^xi	59.906 (7)
Zn2ⁱⁱⁱ—Ba1—Zn3^v	80.241 (8)	Zn2^vii—Zn3—Zn3^vi	120.829 (7)
Zn2^iv—Ba1—Zn3^v	42.758 (8)	Zn4ⁱⁱ—Zn3—Zn3^vi	59.337 (8)
Cu1ⁱⁱⁱ—Ba1—Zn3^v	122.288 (9)	Cu1—Zn3—Zn3^vi	59.453 (7)
Cu1^iv—Ba1—Zn3^v	88.359 (8)	Zn4ⁱⁱⁱ—Zn3—Zn3^vi	120.410 (7)
Zn4ⁱⁱⁱ—Ba1—Zn3^v	149.290 (8)	Zn2—Zn3—Zn3^vi	59.734 (7)
Zn4^iv—Ba1—Zn3^v	107.404 (7)	Cu1ⁱⁱⁱ—Zn3—Zn3^vi	120.095 (7)
Cu1ⁱ—Ba1—Zn3ⁱ	43.406 (7)	Zn3^xi—Zn3—Zn3^vi	180.0
Zn2—Ba1—Zn3ⁱ	113.437 (10)	Zn2^vii—Zn3—Ba1^xiv	63.138 (9)
Zn4ⁱⁱ—Ba1—Zn3ⁱ	156.251 (6)	Zn4ⁱⁱ—Zn3—Ba1^xiv	76.764 (11)
Zn2ⁱⁱⁱ—Ba1—Zn3ⁱ	42.758 (8)	Cu1—Zn3—Ba1^xiv	61.802 (11)
Zn2^iv—Ba1—Zn3ⁱ	80.241 (8)	Zn4ⁱⁱⁱ—Zn3—Ba1^xiv	124.057 (13)
Cu1ⁱⁱⁱ—Ba1—Zn3ⁱ	88.359 (8)	Zn2—Zn3—Ba1^xiv	115.967 (11)
Cu1^iv—Ba1—Zn3ⁱ	122.288 (9)	Cu1ⁱⁱⁱ—Zn3—Ba1^xiv	168.248 (12)
Zn4ⁱⁱⁱ—Ba1—Zn3ⁱ	107.404 (7)	Zn3^xi—Zn3—Ba1^xiv	111.218 (4)
Zn4^iv—Ba1—Zn3ⁱ	149.290 (8)	Zn3^vi—Zn3—Ba1^xiv	68.782 (4)
Zn3^v—Ba1—Zn3ⁱ	42.436 (9)	Zn2^vii—Zn3—Ba1^xvi	76.752 (12)
Zn3^vi—Cu1—Zn3	61.093 (15)	Zn4ⁱⁱ—Zn3—Ba1^xvi	62.842 (9)
Zn3^vi—Cu1—Zn4	143.536 (12)	Cu1—Zn3—Ba1^xvi	124.350 (13)
Zn3—Cu1—Zn4	143.535 (12)	Zn4ⁱⁱⁱ—Zn3—Ba1^xvi	61.552 (11)
Zn3^vi—Cu1—Zn2	60.171 (12)	Zn2—Zn3—Ba1^xvi	167.121 (13)
Zn3—Cu1—Zn2	60.171 (12)	Cu1ⁱⁱⁱ—Zn3—Ba1^xvi	115.565 (11)
Zn4—Cu1—Zn2	104.319 (19)	Zn3^xi—Zn3—Ba1^xvi	69.067 (4)
Zn3^vi—Cu1—Zn3^vii	151.424 (19)	Zn3^vi—Zn3—Ba1^xvi	110.932 (4)
Zn3—Cu1—Zn3^vii	111.623 (8)	Ba1^xiv—Zn3—Ba1^xvi	64.121 (6)
Zn4—Cu1—Zn3^vii	59.580 (12)	Zn2^vii—Zn3—Ba1^vii	60.831 (11)
Zn2—Cu1—Zn3^vii	143.610 (13)	Zn4ⁱⁱ—Zn3—Ba1^vii	165.534 (13)
Zn3^vi—Cu1—Zn3^viii	111.623 (8)	Cu1—Zn3—Ba1^vii	61.739 (9)
Zn3—Cu1—Zn3^viii	151.425 (19)	Zn4ⁱⁱⁱ—Zn3—Ba1^vii	114.440 (11)
Zn4—Cu1—Zn3^viii	59.580 (12)	Zn2—Zn3—Ba1^vii	61.359 (9)
Zn2—Cu1—Zn3^viii	143.610 (13)	Cu1ⁱⁱⁱ—Zn3—Ba1^vii	60.125 (11)
Zn3^vii—Cu1—Zn3^viii	60.188 (14)	Zn3^xi—Zn3—Ba1^vii	69.329 (4)
Zn3^vi—Cu1—Zn2^ix	55.449 (11)	Zn3^vi—Zn3—Ba1^vii	110.672 (4)
Zn3—Cu1—Zn2^ix	110.868 (16)	Ba1^xiv—Zn3—Ba1^vii	110.530 (8)
Zn4—Cu1—Zn2^ix	104.914 (12)	Ba1^xvi—Zn3—Ba1^vii	131.391 (8)
Zn2—Cu1—Zn2^ix	104.812 (11)	Zn3^xvii—Zn4—Zn3^xviii	61.325 (15)
Zn3^vii—Cu1—Zn2^ix	110.769 (15)	Zn3^xvii—Zn4—Zn3^viii	153.278 (18)
Zn3^viii—Cu1—Zn2^ix	56.195 (11)	Zn3^xviii—Zn4—Zn3^viii	112.142 (9)
Zn3^vi—Cu1—Zn2^vii	110.868 (16)	Zn3^xvii—Zn4—Zn3^vii	112.142 (9)
Zn3—Cu1—Zn2^vii	55.449 (11)	Zn3^xviii—Zn4—Zn3^vii	153.278 (18)
Zn4—Cu1—Zn2^vii	104.914 (12)	Zn3^viii—Zn4—Zn3^vii	60.821 (15)
Zn2—Cu1—Zn2^vii	104.812 (11)	Zn3^xvii—Zn4—Cu1	141.749 (13)
Zn3^vii—Cu1—Zn2^vii	56.195 (11)	Zn3^xviii—Zn4—Cu1	141.749 (13)
Zn3^viii—Cu1—Zn2^vii	110.769 (15)	Zn3^viii—Zn4—Cu1	60.522 (12)
Zn2^ix—Cu1—Zn2^vii	130.57 (2)	Zn3^vii—Zn4—Cu1	60.522 (12)
Zn3^vi—Cu1—Ba1^xiv	74.792 (12)	Zn3^xvii—Zn4—Zn4^xii	56.370 (13)
Zn3—Cu1—Ba1^xiv	74.792 (12)	Zn3^xviii—Zn4—Zn4^xii	112.00 (2)
Zn4—Cu1—Ba1^xiv	128.695 (16)	Zn3^viii—Zn4—Zn4^xii	111.04 (2)
Zn2—Cu1—Ba1^xiv	126.987 (17)	Zn3^vii—Zn4—Zn4^xii	55.772 (13)
Zn3^vii—Cu1—Ba1^xiv	76.642 (12)	Cu1—Zn4—Zn4^xii	104.989 (16)
Zn3^viii—Cu1—Ba1^xiv	76.642 (12)	Zn3^xvii—Zn4—Zn4^xiii	112.00 (2)
Zn2^ix—Cu1—Ba1^xiv	65.285 (11)	Zn3^xviii—Zn4—Zn4^xiii	56.370 (13)
Zn2^vii—Cu1—Ba1^xiv	65.285 (11)	Zn3^viii—Zn4—Zn4^xiii	55.772 (13)
Zn3^x—Zn2—Zn3ⁱⁱⁱ	61.660 (15)	Zn3^vii—Zn4—Zn4^xiii	111.04 (2)
Zn3^x—Zn2—Zn3	154.64 (2)	Cu1—Zn4—Zn4^xiii	104.989 (16)
Zn3ⁱⁱⁱ—Zn2—Zn3	112.768 (8)	Zn4^xii—Zn4—Zn4^xiii	131.08 (3)
Zn3^x—Zn2—Zn3^vi	112.768 (8)	Zn3^xvii—Zn4—Ba1^xvii	77.904 (12)
Zn3ⁱⁱⁱ—Zn2—Zn3^vi	154.64 (2)	Zn3^xviii—Zn4—Ba1^xvii	77.904 (12)
Zn3—Zn2—Zn3^vi	60.531 (15)	Zn3^viii—Zn4—Ba1^xvii	75.374 (12)
Zn3^x—Zn2—Cu1	141.503 (14)	Zn3^vii—Zn4—Ba1^xvii	75.374 (12)
Zn3ⁱⁱⁱ—Zn2—Cu1	141.503 (14)	Cu1—Zn4—Ba1^xvii	128.184 (17)
Zn3—Zn2—Cu1	59.350 (12)	Zn4^xii—Zn4—Ba1^xvii	65.542 (15)
Zn3^vi—Zn2—Cu1	59.350 (12)	Zn4^xiii—Zn4—Ba1^xvii	65.542 (15)
Zn3^x—Zn2—Cu1^iv	56.189 (10)	Zn3^xvii—Zn4—Ba1^ix	121.676 (15)
Zn3ⁱⁱⁱ—Zn2—Cu1^iv	112.000 (16)	Zn3^xviii—Zn4—Ba1^ix	74.638 (9)
Zn3—Zn2—Cu1^iv	111.420 (16)	Zn3^viii—Zn4—Ba1^ix	76.705 (9)
Zn3^vi—Zn2—Cu1^iv	56.601 (10)	Zn3^vii—Zn4—Ba1^ix	123.655 (15)
Cu1—Zn2—Cu1^iv	105.245 (11)	Cu1—Zn4—Ba1^ix	67.126 (9)
Zn3^x—Zn2—Cu1ⁱⁱⁱ	112.000 (16)	Zn4^xii—Zn4—Ba1^ix	165.22 (2)
Zn3ⁱⁱⁱ—Zn2—Cu1ⁱⁱⁱ	56.189 (10)	Zn4^xiii—Zn4—Ba1^ix	63.692 (10)
Zn3—Zn2—Cu1ⁱⁱⁱ	56.601 (10)	Ba1^xvii—Zn4—Ba1^ix	129.234 (6)
Zn3^vi—Zn2—Cu1ⁱⁱⁱ	111.420 (16)	Zn3^xvii—Zn4—Ba1^vii	74.638 (9)
Cu1—Zn2—Cu1ⁱⁱⁱ	105.245 (11)	Zn3^xviii—Zn4—Ba1^vii	121.676 (15)
Cu1^iv—Zn2—Cu1ⁱⁱⁱ	130.57 (2)	Zn3^viii—Zn4—Ba1^vii	123.655 (15)
Zn3^x—Zn2—Ba1	77.010 (12)	Zn3^vii—Zn4—Ba1^vii	76.705 (9)
Zn3ⁱⁱⁱ—Zn2—Ba1	77.010 (12)	Cu1—Zn4—Ba1^vii	67.126 (9)
Zn3—Zn2—Ba1	77.635 (12)	Zn4^xii—Zn4—Ba1^vii	63.692 (10)
Zn3^vi—Zn2—Ba1	77.635 (12)	Zn4^xiii—Zn4—Ba1^vii	165.22 (2)
Cu1—Zn2—Ba1	129.470 (17)	Ba1^xvii—Zn4—Ba1^vii	129.234 (6)
Cu1^iv—Zn2—Ba1	65.284 (11)	Ba1^ix—Zn4—Ba1^vii	101.532 (12)
Cu1ⁱⁱⁱ—Zn2—Ba1	65.284 (11)	Zn3^xvii—Zn4—Ba1^xv	63.718 (10)
Zn3^x—Zn2—Ba1^vii	121.722 (15)	Zn3^xviii—Zn4—Ba1^xv	63.718 (11)
Zn3ⁱⁱⁱ—Zn2—Ba1^vii	74.105 (9)	Zn3^viii—Zn4—Ba1^xv	139.660 (11)
Zn3—Zn2—Ba1^vii	75.842 (9)	Zn3^vii—Zn4—Ba1^xv	139.660 (11)
Zn3^vi—Zn2—Ba1^vii	122.810 (14)	Cu1—Zn4—Ba1^xv	96.897 (15)
Cu1—Zn2—Ba1^vii	67.425 (9)	Zn4^xii—Zn4—Ba1^xv	106.854 (15)
Cu1^iv—Zn2—Ba1^vii	165.984 (15)	Zn4^xiii—Zn4—Ba1^xv	106.854 (15)
Cu1ⁱⁱⁱ—Zn2—Ba1^vii	63.436 (8)	Ba1^xvii—Zn4—Ba1^xv	134.919 (13)
Ba1—Zn2—Ba1^vii	128.704 (6)	Ba1^ix—Zn4—Ba1^xv	63.342 (8)
Zn3^x—Zn2—Ba1^ix	74.105 (9)	Ba1^vii—Zn4—Ba1^xv	63.342 (8)

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

Fractional atomic coordinates and equivalent isotropic displacement parameters for BaCu_2.6Zn_2.4 top

Atom	x	y	z	U_eq	Occupancy
Ba1	0.41339 (2)	1/4	0.87119 (3)	0.01724 (6)	1
Cu1	0.21263 (3)	1/4	0.17198 (6)	0.01346 (8)	1
Zn/Cu2	0.21485 (3)	1/4	0.56053 (6)	0.01585 (9)	0.555 (8)/0.445 (8)
Zn/Cu3	0.35265 (2)	-0.00006 (5)	0.36005 (4)	0.01279 (7)	0.555 (4)/0.445 (4)
Zn/Cu4	0.01929 (3)	1/4	0.08049 (6)	0.01551 (9)	0.735 (8)/0.265 (8)

Selected geometric parameters (Å) for BaCu_2.6Zn_2.4 top

Ba1—Cu1ⁱ	3.2916 (5)	Cu1—Zn/Cu3^ix	2.5664 (4)
Ba1—Zn/Cu2	3.3097 (5)	Cu1—Zn/Cu3	2.5664 (4)
Ba1—Zn/Cu4ⁱⁱ	3.3160 (5)	Cu1—Zn/Cu4	2.5840 (6)
Ba1—Zn/Cu2ⁱⁱⁱ	3.3429 (3)	Cu1—Zn/Cu2	2.5958 (5)
Ba1—Zn/Cu2^iv	3.3429 (3)	Cu1—Zn/Cu3^xii	2.6001 (4)
Ba1—Cu1ⁱⁱⁱ	3.3542 (3)	Cu1—Zn/Cu3^xiii	2.6001 (4)
Ba1—Cu1^iv	3.3542 (3)	Zn/Cu2—Zn/Cu3^viii	2.5440 (4)
Ba1—Zn/Cu4ⁱⁱⁱ	3.3672 (3)	Zn/Cu2—Zn/Cu3ⁱⁱⁱ	2.5440 (4)
Ba1—Zn/Cu4^iv	3.3672 (3)	Zn/Cu2—Zn/Cu3	2.5879 (4)
Ba1—Zn/Cu3^v	3.6040 (3)	Zn/Cu2—Zn/Cu3^ix	2.5879 (4)
Ba1—Zn/Cu3ⁱ	3.6040 (3)	Zn/Cu3—Zn/Cu3^xiv	2.6075 (5)
Ba1—Zn/Cu3^vi	3.6492 (3)	Zn/Cu3—Zn/Cu3^ix	2.6087 (5)
Ba1—Zn/Cu3^vii	3.6492 (3)	Zn/Cu4—Zn/Cu3^xv	2.5576 (4)
Ba1—Zn/Cu3ⁱⁱⁱ	3.6933 (3)	Zn/Cu4—Zn/Cu3^xvi	2.5576 (4)
Ba1—Zn/Cu3^viii	3.6933 (3)	Zn/Cu4—Zn/Cu3^xii	2.5756 (4)
Ba1—Zn/Cu3	3.7394 (3)	Zn/Cu4—Zn/Cu3^xiii	2.5756 (4)
Ba1—Zn/Cu3^ix	3.7394 (3)	Zn/Cu4—Zn/Cu4^xvii	2.8652 (3)
Ba1—Ba1^x	3.8503 (3)	Zn/Cu4—Zn/Cu4^xviii	2.8652 (3)
Ba1—Ba1^xi	3.8502 (3)

Ba1^x—Ba1—Ba1^xi	85.279 (9)

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

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page