The layered gallium borophosphate Ga[B₂P₂O₇(OH)₅] refined from X-ray powder data

The crystal structure of Ga[B₂P₂O₇(OH)₅], obtained by mild hydro­thermal synthesis, has been refined from X-ray powder diffraction data using the Rietveld method. It is isotypic with the iron borophosphate Fe[B₂P₂O₇(OH)₅] and has a two-dimensional layered structure.

Key indicators

• Powder X-ray study
• T = 295 K
• Mean [sigma](O-B) = 0.009 Å
• R factor = 0.000
• wR factor = 0.000
• Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4936
PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) ..       0.00

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_type* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           350.32
           TEST: Calculate formula weight from _atom _type_*
           atom    mass   num    sum
           Ga      69.72    4   278.89
           P       30.97    8   247.79
           B       10.81    8    86.49
           O       16.00   48   767.95
           Calculated formula weight              345.28
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           350.32
           TEST: Calculate formula weight from _atom_site_*
           Note that site occupancies missing: assumed 1.0
           atom     mass    num     sum
           Ga       69.72    1.00   69.72
           P        30.97    2.00   61.95
           B        10.81    2.00   21.62
           O        16.00   12.00  191.99
           Calculated formula weight              345.28
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 1.54175-1.54180
            Wavelength given =    1.54060
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     350.32
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_type* data.
            Atom count from _chemical_formula_sum:H5 B2 Ga1 O12 P2
            Atom count from the _atom_type data:  B2 Ga1 O12 P2
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:H5 B2 Ga1 O12 P2
            Atom count from the _atom_site data:  B2 Ga1 O12 P2
           Note that site occupancies missing: assumed 1.0
RADNT01_ALERT_1_G  Extra text has been found in the _diffrn_radiation_type field.
            Radiation given as CuK\a~1~
            Radiation identified as Cu K\a

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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: WinXPOW (Stoe & Cie, 1999); cell refinement: CSD (Akselrud et al., 1989); data reduction: CSD; program(s) used to refine structure: CSD; molecular graphics: DIAMOND (Brandenburg, 1996–2001); software used to prepare material for publication: CSD.

gallium catena-[monohydrogenborate-dihydrogenborate-bis(monohydrogenphosphate)]

Crystal data

Ga[B2P2O7(OH)5]	Z = 4
Mr = 350.32	F(000) = 688
Monoclinic, C2/c	Dx = 2.976 Mg m^−3
Hall symbol: -C 2yc	CuKα1 radiation, λ = 1.540598 Å
a = 17.6404 (3) Å	µ = 9.56 mm^−1
b = 6.70735 (8) Å	T = 295 K
c = 6.99525 (8) Å	Particle morphology: thin sheet
β = 109.157 (1)°	white
V = 781.85 (2) Å^3	Plate, 25 × 25 mm

Data collection

Stoe STADIP diffractometer	Data collection mode: transmission
Ge(111) monochromator	Scan method: Stoe Guinier Image Plate
Specimen mounting: packed powder pellet	2θmin = 3°, 2θmax = 100°, 2θstep = 0.005°

Refinement

Refinement on Inet	36 parameters
Least-squares matrix: full with fixed elements per cycle	Primary atom site location: isomorphous structure methods
Rp = 0.146	H-atom parameters not refined
Rwp = 0.069
Rexp = 0.025	(Δ/σ)max = 0.001
R(F) = 0.033	Preferred orientation correction: Preferred orientation was refined using CSD formula (Pecharsky et al., 1987): Icorr=Iobs/[1+(τ^2-1)^.sin^2φ]^1/2 Axis 1 0 0, τ=1.869(1)
Profile function: pseudo-Voigt

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

	x	y	z	Uiso*/Ueq
Ga1	0.25	0.25	0.5	0.0119 (3)*
P1	0.84767 (1)	0.3729 (3)	0.7048 (3)	0.0157 (5)*
B1	0.0876 (5)	0.2766 (12)	0.1004 (9)	0.011 (2)*
O1	0.3227 (2)	0.2771 (6)	0.3382 (5)	0.0059 (12)*
O2	0.7788 (2)	0.5137 (5)	0.0476 (6)	0.0057 (12)*
O3	0.0914 (3)	0.4745 (6)	0.1597 (6)	0.0085 (12)*
O4	0.6059 (2)	0.2585 (7)	0.4110 (5)	0.0189 (12)*
O5	0.5212 (3)	0.3384 (5)	0.5810 (6)	0.0181 (14)*
O6	0.6573 (3)	0.3410 (5)	0.7551 (5)	0.0181 (14)*

Geometric parameters (Å, º)

Ga1—O2^i	1.840 (3)	O1—O2^ii	2.701 (5)
Ga1—O2^ii	1.840 (3)	O1—O2^i	2.702 (5)
Ga1—O1	1.978 (4)	O1—O6^iv	2.783 (5)
Ga1—O1^iii	1.978 (4)	O1—O6^v	2.892 (6)
Ga1—O6^iv	2.035 (4)	O2—O3^i	2.535 (6)
Ga1—O6^v	2.035 (4)	O2—O4^xii	2.555 (6)
P1—O1^vi	1.532 (4)	O2—O6^xiii	2.691 (6)
P1—O2^vii	1.545 (4)	O2—O6^ix	2.795 (5)
P1—O3^viii	1.560 (5)	O3—O6^v	2.401 (6)
P1—O4^ix	1.593 (4)	O3—O5^v	2.407 (6)
B1—O5^v	1.372 (10)	O3—O4^v	2.414 (6)
B1—O3	1.386 (9)	O3—O4^xiv	2.547 (6)
B1—O4^v	1.482 (8)	O4—O5	2.258 (6)
B1—O6^v	1.559 (9)	O4—O6	2.343 (5)
O1—O4^i	2.466 (5)	O5—O6	2.308 (7)
O1—O3^x	2.530 (6)	O5—O5^viii	2.447 (5)
O1—O2^xi	2.612 (5)	O5—O5^iv	2.704 (6)
O1—O6^viii	2.695 (5)
O2^i—Ga1—O2^ii	180.0 (2)	O6^iv—Ga1—O6^v	180.0 (2)
O2^i—Ga1—O1	90.0 (2)	O1^vi—P1—O2^vii	116.2 (2)
O2^i—Ga1—O1^iii	90.0 (2)	O1^vi—P1—O3^viii	109.8 (2)
O2^i—Ga1—O6^iv	87.8 (2)	O1^vi—P1—O4^ix	104.2 (2)
O2^i—Ga1—O6^v	92.2 (2)	O2^vii—P1—O3^viii	109.5 (2)
O2^ii—Ga1—O1	90.0 (2)	O2^vii—P1—O4^ix	109.0 (2)
O2^ii—Ga1—O1^iii	90.0 (2)	O3^viii—P1—O4^ix	107.8 (2)
O2^ii—Ga1—O6^iv	92.2 (2)	O5^v—B1—O3	121.6 (6)
O2^ii—Ga1—O6^v	87.8 (2)	O5^v—B1—O4^v	104.6 (6)
O1—Ga1—O1^iii	179.98 (15)	O5^v—B1—O6^v	103.7 (5)
O1—Ga1—O6^iv	87.8 (2)	O3—B1—O4^v	114.6 (6)
O1—Ga1—O6^v	92.2 (2)	O3—B1—O6^v	109.1 (6)
O1^iii—Ga1—O6^iv	92.2 (2)	O4^v—B1—O6^v	100.8 (5)
O1^iii—Ga1—O6^v	87.8 (2)

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

Hydrogen-bond geometry (Å)

D—H···A	D···A
O1···O6^iv	2.783 (5)
O1···O6^v	2.892 (6)
O5···O5^viii	2.447 (5)
O5···O5^iv	2.704 (6)

Symmetry codes: (iv) −x+1, y, −z+3/2; (v) x−1/2, −y+1/2, z−1/2; (viii) −x+1, −y+1, −z+1.