LiMnVO₄

The crystal structure of lithium manganese vanadate, LiMnVO₄, is characterized by chains of edge-sharing MnO₆ octahedra, bridged by pairs of edge-sharing LiO₄ and VO₄ tetrahedra. Cation–cation repulsions displace the V and Li ions from the tetrahedral centres and deform the tetrahedra further by shortening the mutually shared O—O edges. The smallest r.m.s. atomic displacements in thermal motion for Li and V are parallel to the shortest Li...V vector with maximum vibrational motion normal to that direction. Cation–cation interactions between the Li and V tetrahedral sites play an important role.

Key indicators

• Single-crystal X-ray study
• T = 297 K
• Mean [sigma](V-O) = 0.001 Å
• R factor = 0.022
• wR factor = 0.033
• Data-to-parameter ratio = 64.0

checkCIF/PLATON results

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Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: MSC Software (Rigaku, 1996); cell refinement: MSC Software; data reduction: MSC Software; program(s) used to solve structure: RADY89 (Sasaki, 1989); program(s) used to refine structure: RADY89; molecular graphics: ORTEP-3 for Windows (Farrugia, 1997).

lithium manganese vanadate

Crystal data

LiMnVO4	F(000) = 332.0
Mr = 176.82	Dx = 3.663 Mg m^−3
Orthorhombic, Cmcm	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2c 2	Cell parameters from 25 reflections
a = 5.7640 (3) Å	θ = 39.4–49.0°
b = 8.7418 (9) Å	µ = 6.68 mm^−1
c = 6.3629 (3) Å	T = 297 K
V = 320.61 (4) Å^3	Sphere, brown
Z = 4	0.08 mm (radius)

Data collection

Rigaku AFC-5S diffractometer	902 reflections with F > 3σ(F)
Radiation source: X-ray tube	Rint = 0.014
Graphite monochromator	θmax = 50.0°, θmin = 4.2°
θ/2θ scans	h = 0→12
Absorption correction: for a sphere International Tables Vol C Table 6.3.3.3	k = −18→0
Tmin = 0.330, Tmax = 0.343	l = −13→13
1759 measured reflections	3 standard reflections every 150 reflections
944 independent reflections	intensity decay: none

Refinement

Refinement on F	0 constraints
Least-squares matrix: full	w = 1/[σ^2(Fo) + (0.013936Fo)^2]
R[F^2 > 2σ(F^2)] = 0.022	(Δ/σ)max < 0.001
wR(F^2) = 0.033	Δρmax = 0.18 e Å^−3
S = 1.83	Δρmin = −1.19 e Å^−3
1663 reflections	Extinction correction: RADY89 (Sasaki, 1989)
26 parameters	Extinction coefficient: 0.057 (4)
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li	0.0000	0.6637 (7)	0.2500	0.0241 (11)
Mn	0.0000	0.0000	0.0000	0.00856 (4)
V	0.0000	0.35663 (3)	0.2500	0.00709 (4)
O1	0.24050 (17)	0.47975 (10)	0.2500	0.01086 (13)
O2	0.0000	0.24600 (12)	0.03228 (15)	0.01164 (14)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Li	0.033 (3)	0.0183 (19)	0.021 (2)	0.000	0.000	0.000
Mn	0.00905 (9)	0.00916 (9)	0.00747 (9)	0.000	0.000	0.00023 (5)
V	0.00621 (8)	0.00740 (9)	0.00766 (9)	0.000	0.000	0.000
O1	0.0097 (3)	0.0122 (3)	0.0107 (3)	−0.0030 (2)	0.000	0.000
O2	0.0133 (3)	0.0109 (3)	0.0107 (3)	0.000	0.000	−0.0023 (2)

Geometric parameters (Å, º)

Li—O1	2.123 (4)	Mn—O2^viii	2.1602 (10)
Li—O1^i	2.123 (4)	V—O1	1.7544 (9)
Li—O2^ii	1.962 (2)	V—O1^i	1.7544 (9)
Li—O2^iii	1.962 (2)	V—O2	1.6896 (10)
Mn—O1^iv	2.1909 (6)	V—O2^i	1.6896 (10)
Mn—O1^v	2.1909 (6)	O1—O1^i	2.772 (1)
Mn—O1^vi	2.1909 (6)	O1—O1^ix	2.992 (1)
Mn—O1^vii	2.1909 (6)	O1—O1^iii	3.2011 (2)
Mn—O2	2.1602 (10)
O1—Li—O1^i	81.5 (2)	O2—Mn—O2^x	180
O1—Li—O2^iii	107.7 (2)	O1—V—O1^i	104.35 (10)
O2^ii—Li—O2^iii	132.5 (3)	O1—V—O2	110.55 (2)
O1^vii—Mn—O1^vi	86.12 (6)	O2—V—O2^xi	110.2 (1)
O1^vii—Mn—O2	90.65 (6)

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