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The structure of moganite-type phosphorus oxynitride quenched from high-pressure high-temperature conditions has been refined using neutron powder diffraction data. This moganite-type structure, space group I2/a, Z = 12, is slightly less distorted with respect to the Imab aristotype than is moganite (a monoclinic form of silica). A close topological relationship has been identified between the moganite-type and orthorhombic BeH2 structures indicating that SiO2, PON and BeH2 all adopt structures belonging to the twinned-quartz-based group. This group represents another possible structure type for systems composed of corner-sharing AX4 tetrahedra. Structures of this group are obvious candidates for intermediate phases between the cristobalite and quartz types.

Supporting information

cif

Crystallographic Information File (CIF)
Contains datablocks global, PON

rtv

Rietveld powder data file (CIF format)
Supplementary material

Computing details top

Program(s) used to refine structure: GSAS (Larson and Von Dreele, 1994).

Figures top
[Figure 1]
[Figure 2]
phosphorus oxynitride top
Crystal data top
NOPV = 420.27 (1) Å3
Mr = 60.98Z = 12
Monoclinic, I2/aNeutron radiation, λ = ? Å
Hall symbol: -I 2yaT = 298 K
a = 8.5194 (2) Ågrey
b = 4.7448 (1) Åcylinder, ? × ? × ? mm
c = 10.3970 (3) ÅSpecimen preparation: Prepared at 1158-1173 K and 2500000 kPa, cooled at 18000 K min1
β = 90.013 (6)°
Data collection top
Polaris medium resolution
diffractometer
Specimen mounting: silica tube
Radiation source: ISIS spallation sourceData collection mode: transmission
Refinement top
Rp = 0.110Profile function: type 3 time-of-flight profile function [pseudo-voigt convoluted, with back-to-back exponentials (Larson and Von Dreele, 1994)]
Rwp = 0.10037 parameters
Rexp = ?0 restraints
χ2 = ?0 constraints
2576 data points(Δ/σ)max = 0.13
Crystal data top
NOPβ = 90.013 (6)°
Mr = 60.98V = 420.27 (1) Å3
Monoclinic, I2/aZ = 12
a = 8.5194 (2) ÅNeutron radiation, λ = ? Å
b = 4.7448 (1) ÅT = 298 K
c = 10.3970 (3) Åcylinder, ? × ? × ? mm
Data collection top
Polaris medium resolution
diffractometer
Data collection mode: transmission
Specimen mounting: silica tube
Refinement top
Rp = 0.1102576 data points
Rwp = 0.10037 parameters
Rexp = ?0 restraints
χ2 = ?(Δ/σ)max = 0.13
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
P10.250.010 (3)0.00.0127 (15)*
P20.0021 (9)0.2406 (6)0.1653 (4)0.0031 (7)*
O30.0112 (5)0.0597 (5)0.2912 (2)0.0126 (8)*.5
N30.0112 (5)0.0597 (5)0.2912 (2)0.0126 (8)*.5
O40.1572 (5)0.1811 (8)0.0963 (4)0.0323 (13)*.5
N40.1572 (5)0.1811 (8)0.0963 (4)0.0323 (13)*.5
O50.1362 (5)0.2106 (9)0.0701 (4)0.0335 (14)*.5
N50.1362 (5)0.2106 (9)0.0701 (4)0.0335 (14)*.5
Geometric parameters (Å, º) top
P1—O41.564 (10)P2—O31.569 (4)
P1—O4i1.564 (10)P2—O3iv1.582 (3)
P1—O5ii1.543 (10)P2—O41.530 (7)
P1—O5iii1.543 (10)P2—O51.545 (6)
O5ii—P1—O5iii103.6 (10)O3—P2—O4110.7 (4)
O5ii—P1—O4110.0 (2)O3iv—P2—O5108.0 (3)
O5ii—P1—O4i111.9 (2)O3iv—P2—O4105.6 (4)
O5iii—P1—O4111.9 (2)O5—P2—O4110.0 (2)
O5iii—P1—O4i110.0 (2)P2—O3—P2v139.3 (2)
O4—P1—O4i109.3 (10)P1ii—O5—P2147.0 (5)
O3—P2—O3iv106.7 (2)P1—O4—P2147.5 (5)
O3—P2—O5115.4 (4)
Symmetry codes: (i) x+1/2, y, z; (ii) x, y, z; (iii) x+1/2, y, z; (iv) x, y+1/2, z+1/2; (v) x, y1/2, z+1/2.

Experimental details

Crystal data
Chemical formulaNOP
Mr60.98
Crystal system, space groupMonoclinic, I2/a
Temperature (K)298
a, b, c (Å)8.5194 (2), 4.7448 (1), 10.3970 (3)
β (°) 90.013 (6)
V3)420.27 (1)
Z12
Radiation typeNeutron, λ = ? Å
µ (mm1)?
Specimen shape, size (mm)Cylinder, ? × ? × ?
Data collection
DiffractometerPolaris medium resolution
diffractometer
Specimen mountingSilica tube
Data collection modeTransmission
Scan method?
2θ values (°)2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = 0.110, Rwp = 0.100, Rexp = ?, χ2 = ?
No. of data points2576
No. of parameters37
(Δ/σ)max0.13

Computer programs: GSAS (Larson and Von Dreele, 1994).

Selected geometric parameters (Å, º) top
P1—O41.564 (10)P2—O31.569 (4)
P1—O4i1.564 (10)P2—O3iv1.582 (3)
P1—O5ii1.543 (10)P2—O41.530 (7)
P1—O5iii1.543 (10)P2—O51.545 (6)
O5ii—P1—O5iii103.6 (10)O3—P2—O4110.7 (4)
O5ii—P1—O4110.0 (2)O3iv—P2—O5108.0 (3)
O5ii—P1—O4i111.9 (2)O3iv—P2—O4105.6 (4)
O5iii—P1—O4111.9 (2)O5—P2—O4110.0 (2)
O5iii—P1—O4i110.0 (2)P2—O3—P2v139.3 (2)
O4—P1—O4i109.3 (10)P1ii—O5—P2147.0 (5)
O3—P2—O3iv106.7 (2)P1—O4—P2147.5 (5)
O3—P2—O5115.4 (4)
Symmetry codes: (i) x+1/2, y, z; (ii) x, y, z; (iii) x+1/2, y, z; (iv) x, y+1/2, z+1/2; (v) x, y1/2, z+1/2.
 
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