Crystal structure of BaMnB₂O₅ containing structurally isolated manganese oxide sheets

The structure of BaMnB₂O₅ is characterized by infinite sheets of B₂O₅ units and Mn₂O₈ dimers of edge-sharing MnO₅ square pyramids while Ba²⁺ cations inter­leave successive sheets.

Key indicators

• Single-crystal X-ray study
• T = 300 K
• Mean [sigma](O-B) = 0.008 Å
• R factor = 0.025
• wR factor = 0.056
• Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.122 Check
PLAT975_ALERT_2_C Check Calcd Residual Density  0.96A From      O3       0.65 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  0.98A From      O1       0.42 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) Still          92 %
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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Computing details

Data collection: CrystalClear (Rigaku, 2006); cell refinement: CrystalClear (Rigaku, 2006); data reduction: CrystalClear (Rigaku, 2006); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: publCIF (Westrip, 2010).

Barium manganese(II) pyroborate

Crystal data

BaMnB2O5	F(000) = 524
Mr = 293.90	Dx = 4.175 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 8.2868 (17) Å	Cell parameters from 3139 reflections
b = 8.6570 (17) Å	θ = 3.1–29.6°
c = 6.5263 (13) Å	µ = 10.99 mm^−1
β = 92.87 (3)°	T = 300 K
V = 467.60 (16) Å^3	Prismatic, pink
Z = 4	0.17 × 0.05 × 0.02 mm

Data collection

Rigaku AFC8S diffractometer	777 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.052
ω scans	θmax = 25.2°, θmin = 3.4°
Absorption correction: multi-scan (REQAB; Rigaku, 1998)	h = −9→9
Tmin = 0.518, Tmax = 0.808	k = −10→10
3807 measured reflections	l = −7→7
830 independent reflections	1 standard reflections every 1 reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0315P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.025	(Δ/σ)max = 0.005
wR(F^2) = 0.056	Δρmax = 0.82 e Å^−3
S = 1.10	Δρmin = −0.98 e Å^−3
830 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2015b), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
83 parameters	Extinction coefficient: 0.0061 (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
Ba1	0.14891 (4)	0.07969 (4)	0.22488 (5)	0.00932 (16)
Mn1	0.53148 (10)	0.18805 (10)	0.02929 (12)	0.0087 (2)
B1	0.1784 (8)	−0.2828 (7)	0.1447 (10)	0.0100 (13)
B2	0.2960 (8)	0.4492 (7)	0.1980 (10)	0.0115 (13)
O1	0.3314 (5)	0.3308 (4)	0.0723 (6)	0.0133 (9)
O2	0.3587 (5)	0.0300 (4)	−0.1080 (6)	0.0126 (9)
O3	0.3228 (5)	−0.2185 (4)	0.2184 (6)	0.0106 (8)
O4	0.0457 (5)	−0.2018 (4)	0.0939 (6)	0.0110 (8)
O5	−0.1725 (5)	0.0536 (4)	0.3763 (6)	0.0109 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0103 (2)	0.0088 (2)	0.0088 (2)	0.00002 (12)	−0.00031 (13)	−0.00026 (13)
Mn1	0.0094 (5)	0.0080 (4)	0.0086 (5)	0.0000 (3)	−0.0006 (3)	−0.0001 (3)
B1	0.006 (3)	0.013 (3)	0.011 (3)	−0.002 (3)	0.000 (2)	0.002 (3)
B2	0.010 (3)	0.011 (3)	0.014 (3)	0.005 (3)	0.000 (3)	−0.003 (3)
O1	0.012 (2)	0.015 (2)	0.013 (2)	0.0056 (17)	−0.0030 (17)	−0.0054 (17)
O2	0.017 (2)	0.0073 (18)	0.012 (2)	−0.0008 (16)	−0.0055 (17)	−0.0004 (16)
O3	0.0108 (19)	0.0109 (19)	0.010 (2)	−0.0023 (16)	−0.0002 (16)	0.0011 (16)
O4	0.012 (2)	0.009 (2)	0.012 (2)	0.0033 (16)	0.0004 (16)	−0.0018 (16)
O5	0.013 (2)	0.0075 (19)	0.012 (2)	0.0010 (16)	−0.0036 (16)	0.0006 (16)

Geometric parameters (Å, º)

Ba1—O4	2.707 (4)	Mn1—O1	2.098 (4)
Ba1—O1^i	2.772 (4)	Mn1—O2	2.144 (4)
Ba1—O4^ii	2.777 (4)	Mn1—O2^v	2.147 (4)
Ba1—O4^iii	2.787 (4)	Mn1—O3^vi	2.151 (4)
Ba1—O5^iv	2.845 (4)	B1—O4	1.332 (8)
Ba1—O1	2.855 (4)	B1—O3	1.384 (7)
Ba1—O2	2.882 (4)	B1—O5^vii	1.423 (7)
Ba1—O5	2.896 (4)	B2—O1	1.354 (7)
Ba1—O3	2.958 (4)	B2—O2^i	1.357 (8)
Mn1—O3^v	2.082 (4)	B2—O5^iii	1.432 (7)
O4—Ba1—O1^i	131.36 (11)	O1—Mn1—O2^v	144.52 (16)
O4—Ba1—O4^ii	86.77 (11)	O2—Mn1—O2^v	78.77 (16)
O1^i—Ba1—O4^ii	141.16 (11)	O3^v—Mn1—O3^vi	102.81 (15)
O4—Ba1—O4^iii	124.37 (5)	O1—Mn1—O3^vi	95.36 (15)
O1^i—Ba1—O4^iii	76.50 (12)	O2—Mn1—O3^vi	153.85 (15)
O4^ii—Ba1—O4^iii	74.51 (8)	O2^v—Mn1—O3^vi	86.12 (14)
O4—Ba1—O5^iv	85.98 (11)	O1—B2—O2^i	125.6 (5)
O1^i—Ba1—O5^iv	49.87 (11)	O1—B2—O5^iii	116.5 (5)
O4^ii—Ba1—O5^iv	148.29 (11)	O2^i—B2—O5^iii	117.8 (5)
O4^iii—Ba1—O5^iv	84.37 (11)	B2—O1—Mn1	136.3 (4)
O4—Ba1—O1	137.70 (12)	B2—O1—Ba1^viii	99.1 (3)
O1^i—Ba1—O1	78.21 (9)	Mn1—O1—Ba1^viii	117.24 (16)
O4^ii—Ba1—O1	75.33 (12)	B2—O1—Ba1	103.3 (3)
O4^iii—Ba1—O1	87.65 (11)	Mn1—O1—Ba1	91.97 (13)
O5^iv—Ba1—O1	127.91 (11)	Ba1^viii—O1—Ba1	102.80 (13)
O4—Ba1—O2	79.67 (11)	B2^viii—O2—Mn1	121.5 (4)
O1^i—Ba1—O2	109.48 (11)	B2^viii—O2—Mn1^v	118.6 (4)
O4^ii—Ba1—O2	80.88 (11)	Mn1—O2—Mn1^v	101.23 (16)
O4^iii—Ba1—O2	143.59 (11)	B2^viii—O2—Ba1	117.8 (4)
O5^iv—Ba1—O2	127.79 (11)	Mn1—O2—Ba1	90.29 (13)
O1—Ba1—O2	60.05 (11)	Mn1^v—O2—Ba1	102.44 (14)
O4—Ba1—O5	75.88 (11)	B1—O3—Mn1^v	107.8 (4)
O1^i—Ba1—O5	102.48 (11)	B1—O3—Mn1^ix	123.9 (3)
O4^ii—Ba1—O5	77.04 (12)	Mn1^v—O3—Mn1^ix	108.48 (17)
O4^iii—Ba1—O5	49.20 (11)	B1—O3—Ba1	86.7 (3)
O5^iv—Ba1—O5	71.25 (13)	Mn1^v—O3—Ba1	101.68 (14)
O1—Ba1—O5	133.67 (10)	Mn1^ix—O3—Ba1	124.92 (15)
O2—Ba1—O5	147.72 (11)	B1—O4—Ba1	98.7 (3)
O4—Ba1—O3	49.93 (11)	B1—O4—Ba1^ii	145.9 (4)
O1^i—Ba1—O3	90.55 (11)	Ba1—O4—Ba1^ii	93.23 (11)
O4^ii—Ba1—O3	125.91 (11)	B1—O4—Ba1^vii	91.4 (3)
O4^iii—Ba1—O3	153.01 (10)	Ba1—O4—Ba1^vii	131.11 (15)
O5^iv—Ba1—O3	69.38 (11)	Ba1^ii—O4—Ba1^vii	104.46 (13)
O1—Ba1—O3	113.11 (11)	B1^iii—O5—B2^vii	125.1 (5)
O2—Ba1—O3	63.01 (10)	B1^iii—O5—Ba1^iv	119.5 (3)
O5—Ba1—O3	113.20 (11)	B2^vii—O5—Ba1^iv	93.9 (3)
O3^v—Mn1—O1	121.48 (15)	B1^iii—O5—Ba1	85.3 (3)
O3^v—Mn1—O2	99.07 (15)	B2^vii—O5—Ba1	126.0 (3)
O1—Mn1—O2	85.17 (16)	Ba1^iv—O5—Ba1	108.75 (13)
O3^v—Mn1—O2^v	92.39 (15)

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