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The title compound, calcium dimanganese tetraoxide, CaMn2O4, was synthesized hydro­thermally and is made up of edge-sharing Mn3+ distorted octahedral layers and eight-coordinate Ca2+ centered polyhedral layers.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011367/iz1001sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011367/iz1001Isup2.hkl
Contains datablock I

Computing details top

Data collection: P3 Software (Siemens, 1989); cell refinement: P3 Software; data reduction: SHELXTL-Plus (Sheldrick, 1990); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Calcium dimanganese(III) Oxide top
Crystal data top
CaMn2O4F(000) = 408
Mr = 213.96Dx = 4.661 Mg m3
Orthorhombic, PbcmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2c 2bCell parameters from 41 reflections
a = 3.1546 (6) Åθ = 7.5–17.5°
b = 9.988 (2) ŵ = 9.79 mm1
c = 9.6769 (19) ÅT = 293 K
V = 304.90 (10) Å3Hexagonal Rod, black
Z = 40.82 × 0.38 × 0.34 mm
Data collection top
Siemens R3m/V
diffractometer
701 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.043
Highly oriented graphite crystal monochromatorθmax = 35.1°, θmin = 4.1°
ω/2–θ scansh = 55
Absorption correction: analyticalk = 1616
Tmin = 0.175, Tmax = 0.256l = 1515
5238 measured reflections3 standard reflections every 97 reflections
706 independent reflections intensity decay: 6.2%
Refinement top
Refinement on F20 constraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0218P)2 + 0.3104P]
R[F2 > 2σ(F2)] = 0.022(Δ/σ)max = 0.011
wR(F2) = 0.052Δρmax = 0.56 e Å3
S = 1.33Δρmin = 1.41 e Å3
706 reflectionsExtinction correction: SHELXTL (Sheldrick, 1998)
42 parametersExtinction coefficient: 0.161 (11)
0 restraints
Special details top

Experimental. A linear correction was applied to the data to account for crystal decomposition.

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 (Å2) top
xyzUiso*/Ueq
Mn10.20400 (7)0.388233 (19)0.56852 (2)0.00466 (10)
Ca10.31754 (11)0.64882 (4)0.75000.00573 (13)
O10.8095 (5)0.81633 (14)0.75000.0064 (4)
O20.7994 (3)0.52716 (9)0.60794 (10)0.0060 (3)
O30.4077 (5)0.75000.50000.0067 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.00753 (14)0.00409 (12)0.00238 (12)0.00062 (5)0.00084 (5)0.00192 (5)
Ca10.00586 (19)0.00543 (18)0.00588 (17)0.0000.0000.00007 (10)
O10.0101 (7)0.0065 (6)0.0026 (5)0.0000.0000.0005 (4)
O20.0084 (5)0.0060 (4)0.0037 (4)0.0005 (3)0.0010 (3)0.0018 (3)
O30.0077 (6)0.0056 (6)0.0069 (5)0.0010 (4)0.0000.000
Geometric parameters (Å, º) top
Mn1—O1i1.8978 (7)Ca1—Ca1iii3.1546 (6)
Mn1—O2ii1.9053 (10)Ca1—Ca1vii3.1546 (6)
Mn1—O2iii1.9236 (10)Ca1—Mn1v3.1601 (6)
Mn1—O3ii1.9612 (10)O1—Mn1viii1.8978 (7)
Mn1—O22.3661 (11)O1—Mn1ix1.8978 (7)
Mn1—O3iv2.4637 (12)O1—Ca1vii2.3169 (15)
Ca1—O12.2819 (15)O2—Mn1ii1.9053 (10)
Ca1—O1iii2.3169 (15)O2—Mn1vii1.9236 (10)
Ca1—O22.3825 (10)O2—Ca1vii2.4573 (11)
Ca1—O2v2.3825 (10)O3—Mn1ix1.9612 (10)
Ca1—O2iii2.4573 (11)O3—Mn1ii1.9612 (10)
Ca1—O2vi2.4573 (11)O3—Mn1iv2.4637 (12)
Ca1—O3v2.6372 (5)O3—Mn1x2.4637 (12)
Ca1—O32.6372 (5)O3—Ca1xi2.6372 (5)
O1i—Mn1—O2ii175.61 (5)O1iii—Ca1—O378.34 (3)
O1i—Mn1—O2iii94.28 (5)O2—Ca1—O366.25 (3)
O2ii—Mn1—O2iii81.61 (5)O2v—Ca1—O3130.99 (4)
O1i—Mn1—O3ii93.47 (4)O2iii—Ca1—O375.41 (3)
O2ii—Mn1—O3ii90.73 (3)O2vi—Ca1—O3140.75 (4)
O2iii—Mn1—O3ii171.62 (4)O3v—Ca1—O3133.08 (3)
O1i—Mn1—O295.19 (5)Mn1viii—O1—Mn1ix135.45 (8)
O2ii—Mn1—O283.62 (4)Mn1viii—O1—Ca1105.20 (4)
O2iii—Mn1—O294.11 (4)Mn1ix—O1—Ca1105.20 (4)
O3ii—Mn1—O288.37 (4)Mn1viii—O1—Ca1vii106.78 (4)
O1i—Mn1—O3iv91.11 (4)Mn1ix—O1—Ca1vii106.78 (4)
O2ii—Mn1—O3iv90.17 (3)Ca1—O1—Ca1vii86.62 (5)
O2iii—Mn1—O3iv86.44 (4)Mn1ii—O2—Mn1vii98.39 (5)
O3ii—Mn1—O3iv90.21 (2)Mn1ii—O2—Mn196.38 (4)
O2—Mn1—O3iv173.61 (3)Mn1vii—O2—Mn194.11 (4)
O1—Ca1—O1iii86.62 (5)Mn1ii—O2—Ca1106.70 (4)
O1—Ca1—O286.56 (4)Mn1vii—O2—Ca1154.91 (5)
O1iii—Ca1—O2144.06 (3)Mn1—O2—Ca183.44 (4)
O1—Ca1—O2v86.56 (4)Mn1ii—O2—Ca1vii106.61 (4)
O1iii—Ca1—O2v144.06 (3)Mn1vii—O2—Ca1vii91.50 (4)
O2—Ca1—O2v70.48 (5)Mn1—O2—Ca1vii155.26 (5)
O1—Ca1—O2iii144.58 (3)Ca1—O2—Ca1vii81.34 (3)
O1iii—Ca1—O2iii84.08 (4)Mn1ix—O3—Mn1ii102.70 (7)
O2—Ca1—O2iii81.34 (3)Mn1ix—O3—Mn1iv167.09 (6)
O2v—Ca1—O2iii119.67 (5)Mn1ii—O3—Mn1iv90.21 (2)
O1—Ca1—O2vi144.58 (3)Mn1ix—O3—Mn1x90.21 (2)
O1iii—Ca1—O2vi84.08 (4)Mn1ii—O3—Mn1x167.09 (6)
O2—Ca1—O2vi119.67 (5)Mn1iv—O3—Mn1x76.88 (5)
O2v—Ca1—O2vi81.34 (3)Mn1ix—O3—Ca1xi96.19 (2)
O2iii—Ca1—O2vi68.03 (5)Mn1ii—O3—Ca1xi91.55 (2)
O1—Ca1—O3v69.25 (3)Mn1iv—O3—Ca1xi83.30 (3)
O1iii—Ca1—O3v78.34 (3)Mn1x—O3—Ca1xi87.00 (3)
O2—Ca1—O3v130.99 (4)Mn1ix—O3—Ca191.55 (2)
O2v—Ca1—O3v66.25 (3)Mn1ii—O3—Ca196.19 (2)
O2iii—Ca1—O3v140.75 (4)Mn1iv—O3—Ca187.00 (3)
O2vi—Ca1—O3v75.41 (3)Mn1x—O3—Ca183.30 (3)
O1—Ca1—O369.25 (3)
Symmetry codes: (i) x+1, y1/2, z+3/2; (ii) x+1, y+1, z+1; (iii) x1, y, z; (iv) x, y+1, z+1; (v) x, y, z+3/2; (vi) x1, y, z+3/2; (vii) x+1, y, z; (viii) x+1, y+1/2, z+3/2; (ix) x+1, y+1/2, z; (x) x, y+1/2, z; (xi) x, y+3/2, z1/2.
 

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