A new form of NaMnAsO₄

The new form of NaMnAsO₄ (denoted as β) crystallizes in the monoclinic crystal system and is isotypic with one form of NaCoPO₄ and with NaCuAsO₄.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](As-O) = 0.003 Å
• R factor = 0.035
• wR factor = 0.059
• Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.222 Check
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.58A   From O7              0.66 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT012_ALERT_1_G N.O.K.   _shelx_res_checksum Found in CIF ......     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.25 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Mn1       (II)      .       1.94 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Mn2       (II)      .       1.98 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          3 Note

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX3 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: coordinates taken from isotypic compound; program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: ATOMS (Dowty, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

Sodium manganese(II) orthoarsenate

Crystal data

NaMnAsO4	F(000) = 808
Mr = 216.85	Dx = 3.949 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 6.0917 (6) Å	Cell parameters from 1472 reflections
b = 11.4072 (10) Å	θ = 2.6–29.1°
c = 10.5008 (9) Å	µ = 12.60 mm^−1
β = 91.517 (3)°	T = 296 K
V = 729.44 (11) Å^3	Needle, colourless
Z = 8	0.12 × 0.02 × 0.01 mm

Data collection

Bruker APEXII CCD diffractometer	1682 reflections with I > 2σ(I)
ω– and φ–scans	Rint = 0.075
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θmax = 31.1°, θmin = 3.4°
Tmin = 0.476, Tmax = 0.746	h = −8→8
10811 measured reflections	k = −16→16
2336 independent reflections	l = −15→15

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0138P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.035	(Δ/σ)max < 0.001
wR(F^2) = 0.059	Δρmax = 0.93 e Å^−3
S = 1.00	Δρmin = −0.94 e Å^−3
2336 reflections	Extinction correction: SHELXL2017 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
128 parameters	Extinction coefficient: 0.00083 (19)

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
As1	0.12080 (7)	0.11305 (3)	0.33114 (4)	0.00717 (10)
As2	0.62792 (7)	0.35882 (3)	0.41290 (4)	0.00749 (10)
Mn1	0.61290 (11)	0.09632 (5)	0.23084 (6)	0.00943 (14)
Mn2	0.14942 (11)	0.12113 (5)	0.00555 (6)	0.00920 (14)
Na1	0.1190 (3)	0.84466 (15)	0.36519 (18)	0.0193 (4)
Na2	0.3740 (3)	0.36374 (17)	0.1217 (2)	0.0294 (5)
O1	0.1342 (5)	0.1909 (2)	0.1942 (3)	0.0135 (7)
O2	0.1143 (5)	0.2010 (2)	0.4596 (3)	0.0117 (6)
O3	0.5901 (5)	0.2026 (3)	0.0556 (3)	0.0148 (7)
O4	0.1471 (5)	0.5556 (2)	0.5782 (3)	0.0111 (6)
O5	0.1034 (5)	0.5259 (2)	0.1712 (3)	0.0123 (6)
O6	0.6572 (5)	0.2657 (2)	0.2946 (3)	0.0145 (7)
O7	0.3513 (5)	0.0291 (2)	0.3453 (3)	0.0117 (6)
O8	0.3980 (5)	0.4378 (2)	0.3788 (3)	0.0117 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
As1	0.0078 (2)	0.0068 (2)	0.0069 (2)	−0.00017 (16)	−0.00021 (16)	−0.00042 (16)
As2	0.0079 (2)	0.0072 (2)	0.0073 (2)	−0.00031 (16)	−0.00027 (16)	0.00011 (16)
Mn1	0.0117 (3)	0.0073 (3)	0.0093 (3)	−0.0010 (2)	−0.0009 (2)	−0.0003 (2)
Mn2	0.0104 (3)	0.0079 (3)	0.0094 (3)	0.0007 (2)	0.0008 (2)	0.0000 (2)
Na1	0.0179 (10)	0.0133 (9)	0.0271 (11)	0.0000 (8)	0.0083 (8)	−0.0007 (8)
Na2	0.0195 (10)	0.0250 (11)	0.0432 (13)	0.0032 (8)	−0.0086 (9)	−0.0179 (9)
O1	0.0214 (17)	0.0099 (14)	0.0094 (17)	0.0012 (13)	0.0032 (13)	0.0014 (11)
O2	0.0176 (17)	0.0121 (14)	0.0055 (15)	0.0001 (13)	0.0038 (12)	−0.0022 (11)
O3	0.0245 (18)	0.0115 (15)	0.0082 (16)	0.0030 (13)	0.0001 (13)	0.0001 (12)
O4	0.0068 (15)	0.0102 (14)	0.0161 (17)	−0.0040 (12)	−0.0019 (12)	−0.0019 (12)
O5	0.0088 (16)	0.0123 (15)	0.0157 (17)	0.0025 (12)	−0.0002 (12)	−0.0013 (12)
O6	0.0217 (18)	0.0104 (15)	0.0115 (17)	−0.0022 (12)	0.0028 (13)	−0.0064 (12)
O7	0.0083 (15)	0.0127 (15)	0.0141 (16)	0.0028 (12)	0.0005 (12)	0.0015 (12)
O8	0.0075 (15)	0.0114 (15)	0.0161 (17)	0.0024 (12)	0.0005 (12)	0.0039 (12)

Geometric parameters (Å, º)

Na1—O6^i	2.368 (3)	Mn1—O7	2.162 (3)
Na1—O1^ii	2.407 (3)	Mn1—O3	2.205 (3)
Na1—O2^iii	2.411 (3)	Mn2—O2^v	2.095 (3)
Na1—O5^ii	2.496 (3)	Mn2—O4^vii	2.124 (3)
Na1—O3^i	2.526 (4)	Mn2—O1	2.139 (3)
Na1—O7^iv	2.547 (3)	Mn2—O8^v	2.150 (3)
Na2—O3	2.376 (3)	Mn2—O4^v	2.155 (3)
Na2—O2^v	2.409 (4)	As1—O2	1.683 (3)
Na2—O7^i	2.539 (3)	As1—O5^vii	1.689 (3)
Na2—O5	2.540 (3)	As1—O1	1.694 (3)
Na2—O1	2.580 (4)	As1—O7	1.703 (3)
Na2—O6	2.712 (4)	As2—O6	1.647 (3)
Na2—O8	2.829 (4)	As2—O3^viii	1.676 (3)
Mn1—O6	2.061 (3)	As2—O4^ix	1.684 (3)
Mn1—O5^vi	2.144 (3)	As2—O8	1.696 (3)
Mn1—O8^vi	2.144 (3)
O2—As1—O5^vii	109.07 (14)	O3—Na2—O6	61.90 (10)
O2—As1—O1	111.74 (14)	O2^v—Na2—O6	137.80 (12)
O5^vii—As1—O1	110.68 (15)	O7^i—Na2—O6	79.02 (11)
O2—As1—O7	107.60 (15)	O5—Na2—O6	124.60 (12)
O5^vii—As1—O7	109.56 (14)	O1—Na2—O6	80.96 (11)
O1—As1—O7	108.11 (14)	O3—Na2—O8	119.67 (12)
O6—As2—O3^viii	115.17 (14)	O2^v—Na2—O8	141.48 (13)
O6—As2—O4^ix	108.13 (15)	O7^i—Na2—O8	68.33 (10)
O3^viii—As2—O4^ix	108.90 (15)	O5—Na2—O8	66.72 (10)
O6—As2—O8	106.78 (15)	O1—Na2—O8	87.83 (11)
O3^viii—As2—O8	106.17 (15)	O6—Na2—O8	57.89 (9)
O4^ix—As2—O8	111.73 (14)	As1—O1—Mn2	126.51 (15)
O6—Mn1—O5^vi	95.67 (12)	As1—O1—Na1^vii	123.87 (15)
O6—Mn1—O8^vi	165.34 (12)	Mn2—O1—Na1^vii	94.27 (12)
O5^vi—Mn1—O8^vi	87.40 (11)	As1—O1—Na2	133.73 (16)
O6—Mn1—O7	104.14 (12)	Mn2—O1—Na2	88.43 (11)
O5^vi—Mn1—O7	101.37 (11)	Na1^vii—O1—Na2	74.38 (10)
O8^vi—Mn1—O7	89.23 (11)	As1—O2—Mn2^viii	139.26 (16)
O6—Mn1—O3	76.13 (11)	As1—O2—Na2^viii	110.78 (15)
O5^vi—Mn1—O3	129.69 (11)	Mn2^viii—O2—Na2^viii	94.20 (12)
O8^vi—Mn1—O3	90.86 (11)	As1—O2—Na1^iii	120.64 (15)
O7—Mn1—O3	128.90 (12)	Mn2^viii—O2—Na1^iii	95.30 (11)
O2^v—Mn2—O4^vii	99.50 (12)	Na2^viii—O2—Na1^iii	77.51 (11)
O2^v—Mn2—O1	81.14 (11)	As2^v—O3—Mn1	120.63 (15)
O4^vii—Mn2—O1	117.21 (12)	As2^v—O3—Na2	132.47 (17)
O2^v—Mn2—O8^v	103.27 (11)	Mn1—O3—Na2	101.81 (12)
O4^vii—Mn2—O8^v	103.81 (11)	As2^v—O3—Na1^vi	116.79 (15)
O1—Mn2—O8^v	137.57 (12)	Mn1—O3—Na1^vi	92.86 (12)
O2^v—Mn2—O4^v	170.23 (11)	Na2—O3—Na1^vi	78.27 (11)
O4^vii—Mn2—O4^v	78.69 (12)	As2^ix—O4—Mn2^ii	120.06 (15)
O1—Mn2—O4^v	91.11 (11)	As2^ix—O4—Mn2^viii	123.30 (15)
O8^v—Mn2—O4^v	86.45 (11)	Mn2^ii—O4—Mn2^viii	101.31 (12)
O6^i—Na1—O1^ii	85.20 (12)	As1^ii—O5—Mn1^i	115.32 (14)
O6^i—Na1—O2^iii	145.14 (12)	As1^ii—O5—Na1^vii	92.86 (13)
O1^ii—Na1—O2^iii	69.73 (11)	Mn1^i—O5—Na1^vii	144.25 (14)
O6^i—Na1—O5^ii	121.79 (12)	As1^ii—O5—Na2	162.63 (17)
O1^ii—Na1—O5^ii	102.84 (12)	Mn1^i—O5—Na2	81.48 (10)
O2^iii—Na1—O5^ii	88.13 (11)	Na1^vii—O5—Na2	73.62 (10)
O6^i—Na1—O3^i	64.99 (11)	As2—O6—Mn1	146.46 (18)
O1^ii—Na1—O3^i	93.26 (11)	As2—O6—Na1^vi	111.42 (15)
O2^iii—Na1—O3^i	91.88 (11)	Mn1—O6—Na1^vi	101.49 (12)
O5^ii—Na1—O3^i	162.80 (13)	As2—O6—Na2	99.17 (13)
O6^i—Na1—O7^iv	85.65 (11)	Mn1—O6—Na2	95.37 (12)
O1^ii—Na1—O7^iv	159.09 (13)	Na1^vi—O6—Na2	74.75 (11)
O2^iii—Na1—O7^iv	125.53 (12)	As1—O7—Mn1	111.73 (14)
O5^ii—Na1—O7^iv	66.66 (10)	As1—O7—Na2^vi	165.60 (16)
O3^i—Na1—O7^iv	99.82 (11)	Mn1—O7—Na2^vi	81.17 (10)
O3—Na2—O2^v	85.11 (12)	As1—O7—Na1^x	90.74 (12)
O3—Na2—O7^i	104.26 (12)	Mn1—O7—Na1^x	139.29 (14)
O2^v—Na2—O7^i	137.92 (14)	Na2^vi—O7—Na1^x	74.98 (10)
O3—Na2—O5	172.25 (14)	As2—O8—Mn1^i	125.11 (15)
O2^v—Na2—O5	87.16 (12)	As2—O8—Mn2^viii	107.14 (14)
O7^i—Na2—O5	81.95 (11)	Mn1^i—O8—Mn2^viii	125.73 (13)
O3—Na2—O1	79.48 (11)	As2—O8—Na2	93.68 (12)
O2^v—Na2—O1	66.91 (11)	Mn1^i—O8—Na2	74.88 (10)
O7^i—Na2—O1	154.63 (13)	Mn2^viii—O8—Na2	118.54 (13)
O5—Na2—O1	96.92 (11)

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