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In dirubidium copper bis[vanadyl(V)] bis­(phosphate), Rb2Cu(VO2)2(PO4)2, three different oxo complexes form an anionic framework. VO5 polyhedra in a trigonal bipyramidal configuration and PO4 tetra­hedra share vertices to form eight-membered rings, which lie in layers perpendicular to the a axis of the monoclinic unit cell. Cu atoms at centres of symmetry have square-planar coordination and link these layers along [100] to form a three-dimensional anionic framework, viz. [Cu(VO2)2(PO4)2]2−. Inter­secting channels in the [100], [001] and [011] directions contain Rb+ cations. Topological relations between this new structure type and the crystal structures of A(VO2)(PO4) (A = Ba, Sr or Pb) and BaCrF2LiF4 are discussed.

Supporting information

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Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270108016454/fa3147sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270108016454/fa3147Isup2.hkl
Contains datablock I

Comment top

The rich chemistry of vanadium includes a range of coordination geometries with oxygen in crystal structures which include tetrahedral, pentahedral, trigonal pyramidal, tetragonal–pyramidal and octahedral. Combined with its variable oxidation states of 2, 3, 4 and 5, this leads to a large diversity of vanadium-containing structures. The amphoteric character of vanadium oxo complexes explains the peculiarities of its crystal chemistry: these oxo complexes can have both cation- and anion-forming functions in mineral and biological processes (Baran, 2003). As a cation (V3+, VO2+, VO2+), vanadium acts like a typical transition metal, while its anionic form (VO43-) resembles phosphorous in phosphates. In spite of the fact that phosphate and vanadate minerals often have isotypic crystal structures, there are no cases of isomorphous substitution between VO4 and PO4 tetrahedra, most certainly due to the large difference in the sizes of V5+ and P5+ ions. However, a solid solution between VO4 and AsO4 is known, as found in the crystal structure of the volcanic mineral coparsite, Cu4ClO2[(As0.5V0.5)O4] (Starova et al., 1998).

Mineral and synthetic phases with complex anions and open framework structures have been intensively studied over the last two decades. Among them, vanadyl phosphates seem to be promising due to their potential applications as catalytic materials, sorbents, molecular sieves or ion-exchange materials similar to zeolites (Centi et al., 1988). As part of our investigation of these types of compounds (Massa et al., 2002; Yakubovich et al., 2006), we present here the title compound, which has a microporous structure with an open mixed framework formed by Cu, V and P oxo complexes.

The V5+ ions in the structure (Fig. 1) occupy strongly distorted five-vertex VO5 polyhedra. The two shortest V1—O bonds (Table 1) are typical of vanadyl groups, while the three longer V1—O distances correspond to V1—O bonds where the O atoms belong to PO4 tetrahedra. The Cu1—O distances around the square-planar Cu2+ cation at the centre of symmetry are 1.9072 (17) and 1.9752 (16) Å. The largest cation–oxygen distances around V1, Cu1 and P1 involve atom O2, which is shared by three polyhedra (the so-called `loop configuration'). The VO5 polyhedra approach a trigonal-bipyramidal configuration and, together with the PO4 tetrahedra, form mixed anionic layers parallel to the bc plane at x = 0 (Fig. 2). Alternating vertex-sharing VO5 bipyramids and PO4 tetrahedra form both four-membered and eight-membered rings within these layers. The vanadyl groups, VO, are terminal. V1O1 is parallel to the a axis, with atom O1 pointing into the inter-layer space; V1O3 is parallel to the c axis, with atom O3 pointing into the eight-membered ring. Along the [100] direction, V/P layers alternate with layers of Rb and Cu atoms at x = 0.5 (Fig. 3), and quadrilaterals CuO4 link the V/P layers by sharing two vertices (O4) with P1 tetrahedra and two others (O2) with P1 and V1 polyhedra. Thus, a three-dimensional anionic framework with the formula [Cu(VO2)2(PO4)2]2- is formed. It contains channels with eight polyhedra at the circumference, as viewed along the [100] direction. Crossing channels are present in the [001] and [011] directions. The Rb atoms reside in these channels and are surrounded by ten O atoms, with Rb1—O distances ranging from 2.8427 (18) to 3.2981 (19) Å (average 3.108 Å) (Table 1); an additional atom O6i [symmetry code (i) as shown in Table 1] is 3.5044 (17) Å from atom Rb1. Including this eleventh O atom in the first coordination sphere around Rb1 gives the wrong bond-valence sum for atom O6. Bond-valence sum data, shown in Table 2, are consistent with the assumed oxidation states of V and Cu.

In crystals of vanadyl phosphates, [VO2]+ cations in combination with PO43- tetrahedra usually form one-dimensional (ribbons), two-dimensional (layers) or three-dimensional (framework) anions. Six different structure types based on mixed anionic one-dimensional ribbons formed by VO5 (or VO6) and PO4 polyhedra have been described: A(VO2)(HPO4), with A = K, Rb, NH4 or Tl (Amoros et al., 1988; Huan et al., 1991); the α-modification of (NH4)(VO2)(HPO4) (Amoros & Le Bail, 1992); A2(VO2)(PO4), with A = K or Na (Korthuis et al., 1993a); K3(VO2)2(PO4)(HPO4)(H2O) (Leclaire et al., 2002); Ba2(VO2)(PO4)(HPO4)(H2O) (Bircsak & Harrison, 1998a) and Cd(VO2)(PO4)(H2O) (Leclaire et al., 2000). Among the two-dimensional layered structures, four different types can be distinguished: K(VO2)2(PO4) (Berrah et al., 1999); A(VO2)(PO4), with A = Ba, Sr or Pb (Kang et al., 1992; Borel et al., 2000); Ag2(VO2)(PO4) (Kang et al., 1993) and (CN3H6)2(VO2)3(PO4)(HPO4) (Bircsak & Harrison, 1998b). Three-dimensional mixed anionic frameworks are represented by the crystal structures of (NH4)(VO2)2(PO4)(H2O)3 (Wilde et al., 2000), Pb(VO2)2(PO4) (Borel et al., 2000) and Pb(VO2)(PO4)(H2O) (Leclaire et al., 2001).

Sometimes, additional cations along with [VO2]+ may form three-dimensional mixed anionic frameworks in combination with PO4 tetrahedra. Two compounds of this kind include Cs2[(UO2)(VO2)2(PO4)2](H2O)0.59 (Shvareva et al., 2005) and Cs2[Ti(VO2)3(PO4)3] (Yakubovich et al., 2006). The novel crystal structure of Rb2Cu(VO2)2(PO4)2 described here belongs to this same group of vanadyl(V) phosphates having three different oxo complexes in the anionic part of their structures.

To our knowledge, only one crystal structure among the vanadyl phosphates published so far contains [VO2]+ ions participating in the formation of the cationic framework. There is a close-packed framework formed by edge-sharing LiO6 and VO6 octahedra in [Li2(VO2)](PO4) (Korthuis et al., 1993b). This crystal structure is based on hexagonal close-packing of O atoms, in which Li and V atoms occupy octahedral voids and a fraction of the tetrahedral voids contain P atoms.

The novel crystal structure of rubidium copper vanadyl phosphate is closely related to the structures of A(VO2)(PO4), with A = Ba, Sr or Pb (Kang et al., 1992; Borel et al., 2000), and BaCrF2LiF4 (Babel, 1974), by having similar unit-cell parameters and the same space group, P21/c (Table 3). In bc projections of the Ba(VO2)(PO4) and Ba(CrF2)(LiF4) crystal structures (Figs. 4 and 5), one can see eight-membered windows formed by alternating octahedra (VO6 and CrF6) and tetrahedra (PO4 and LiF4) sharing vertices. These windows are topologically very similar to the windows walled in by VO5 bipyramids and PO4 tetrahedra in the title structure (Fig. 2). In all three structures, the eight-membered windows enclose large channels parallel to the [100] direction which contain Rb, Ba, Sr or Pb atoms. The main topological difference between these structures occurs along the a axis of their monoclinic unit cells. In the V/P layers of rubidium copper vanadyl phosphate, V bipyramids have no O atoms shared between them. Cu atoms with square-planar coordination link these V/P layers along the a axis to form the three-dimensional mixed anionic framework (Fig. 3). Sharing one vertex between two neighbouring V octahedra in barium vanadyl phosphate leads to the formation of double V/P layers alternating with Ba ions along [100] (Fig. 6). In the Ba(CrF2)(LiF4) structure, eight-membered ring layers are linked along the a axis through common vertices of Cr octahedra and Li tetrahedra, resulting in the three-dimensional structure (Fig. 7).

Experimental top

Light-blue plate crystals of Rb2Cu(VO2)2(PO4)2 up to 0.5 mm long were formed by hydrothermal synthesis in the CuCl2–Rb3PO4–V2O5–H2O system (ratio 1:6:3:30) in a PTFE-lined stainless steel autoclave at a temperature of 553 K and a pressure of 7 × 103 kPa, over a period of 20 d. The presence of Rb, Cu, V and P in the samples was confirmed by qualitative X-ray spectroscopic analysis

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2008).

Figures top
[Figure 1] Fig. 1. The main structural elements of the title compound, showing the atomic labelling scheme. Displacement ellipsoids are drawn at the 70% probability level. [Symmetry codes: (*) 1 - x, 1 - y, 1 - z; (') 1 + x, y, z; ('') -x, 1 - y, 1 - z; (''') -x, 1/2 + y, 1/2 - z.]
[Figure 2] Fig. 2. The Rb2Cu(VO2)2(PO4)2 crystal structure in the [100] projection.
[Figure 3] Fig. 3. Layers of VO5 bipyramids and PO4 tetrahedra linked by Cu atoms to form a three-dimensional anionic framework in the Rb2Cu(VO2)2(PO4)2 crystal structure.
[Figure 4] Fig. 4. The layer formed by VO6 octahedra and PO4 tetrahedra in the Ba(VO2)(PO4) crystal structure.
[Figure 5] Fig. 5. The three-dimensional microporous framework of CrF6 octahedra and LiF4 tetrahedra, with Ba atoms in channels, in the crystal structure of BaCrLiF6.
[Figure 6] Fig. 6. Double layers of VO6 and PO4 polyhedra in the Ba(VO2)(PO4) crystal structure, viewed along the [010] direction.
[Figure 7] Fig. 7. The BaCrLiF6 crystal structure in an [010] projection.
dirubidium copper bis[vanadylV)] bis(phosphate) top
Crystal data top
Rb2Cu(VO2)2(PO4)2F(000) = 550
Mr = 590.31Dx = 3.664 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1024 reflections
a = 4.9292 (9) Åθ = 2.8–28.3°
b = 11.471 (2) ŵ = 13.08 mm1
c = 9.4810 (17) ÅT = 100 K
β = 93.535 (3)°Plate, light blue
V = 535.04 (17) Å30.20 × 0.08 × 0.04 mm
Z = 2
Data collection top
Bruker SMART CCD
diffractometer
1290 independent reflections
Radiation source: fine-focus sealed tube1221 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
Detector resolution: 8.33 pixels mm-1θmax = 28.3°, θmin = 2.8°
ω scansh = 66
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
k = 1515
Tmin = 0.285, Tmax = 0.600l = 1212
6107 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.019 w = 1/[σ2(Fo2) + (0.025P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.048(Δ/σ)max < 0.001
S = 1.14Δρmax = 0.52 e Å3
1290 reflectionsΔρmin = 0.51 e Å3
89 parametersExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0131 (7)
Crystal data top
Rb2Cu(VO2)2(PO4)2V = 535.04 (17) Å3
Mr = 590.31Z = 2
Monoclinic, P21/cMo Kα radiation
a = 4.9292 (9) ŵ = 13.08 mm1
b = 11.471 (2) ÅT = 100 K
c = 9.4810 (17) Å0.20 × 0.08 × 0.04 mm
β = 93.535 (3)°
Data collection top
Bruker SMART CCD
diffractometer
1290 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
1221 reflections with I > 2σ(I)
Tmin = 0.285, Tmax = 0.600Rint = 0.028
6107 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.01989 parameters
wR(F2) = 0.0480 restraints
S = 1.14Δρmax = 0.52 e Å3
1290 reflectionsΔρmin = 0.51 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Rb10.44273 (5)0.36203 (2)0.10575 (3)0.00953 (10)
V10.05514 (8)0.61258 (4)0.25006 (4)0.00535 (11)
P10.00751 (13)0.36132 (5)0.41537 (7)0.00511 (15)
Cu10.50000.50000.50000.00542 (12)
O50.0766 (3)0.32860 (15)0.56944 (18)0.0080 (4)
O10.3710 (4)0.62618 (15)0.2144 (2)0.0118 (4)
O40.3098 (3)0.38822 (15)0.39457 (19)0.0075 (4)
O30.0963 (3)0.52780 (16)0.13335 (19)0.0102 (4)
O60.0735 (3)0.26407 (15)0.31708 (18)0.0073 (4)
O20.1658 (3)0.47068 (15)0.37944 (18)0.0057 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rb10.01080 (14)0.00900 (15)0.00870 (15)0.00279 (9)0.00024 (9)0.00037 (9)
V10.0063 (2)0.0049 (2)0.0049 (2)0.00019 (15)0.00096 (15)0.00022 (15)
P10.0059 (3)0.0042 (3)0.0053 (3)0.0004 (2)0.0007 (2)0.0006 (2)
Cu10.0053 (2)0.0054 (2)0.0056 (2)0.00051 (15)0.00021 (15)0.00141 (16)
O50.0106 (9)0.0081 (9)0.0053 (9)0.0022 (7)0.0012 (7)0.0006 (7)
O10.0096 (9)0.0095 (9)0.0165 (10)0.0011 (7)0.0034 (8)0.0043 (8)
O40.0060 (8)0.0083 (8)0.0083 (9)0.0006 (7)0.0012 (7)0.0022 (7)
O30.0144 (9)0.0091 (9)0.0071 (9)0.0003 (7)0.0001 (7)0.0001 (7)
O60.0091 (8)0.0062 (9)0.0069 (9)0.0006 (7)0.0015 (6)0.0027 (7)
O20.0057 (8)0.0043 (8)0.0070 (9)0.0006 (7)0.0011 (6)0.0004 (7)
Geometric parameters (Å, º) top
Rb1—O5i2.8427 (18)P1—O61.5225 (17)
Rb1—O4ii2.9436 (18)P1—O51.5401 (18)
Rb1—O3ii2.9619 (18)P1—O21.5670 (18)
Rb1—O63.0066 (17)Cu1—O4vii1.9072 (17)
Rb1—O3iii3.0288 (18)Cu1—O4ii1.9072 (17)
Rb1—O13.2266 (19)Cu1—O2viii1.9752 (16)
Rb1—O1iv3.228 (2)Cu1—O21.9752 (16)
Rb1—O23.2537 (17)O5—V1vii1.9855 (18)
Rb1—O33.2910 (18)O5—Rb1ix2.8427 (17)
Rb1—O1v3.2981 (19)O1—Rb1iv3.228 (2)
Rb1—O6i3.5044 (17)O1—Rb1x3.2981 (19)
V1—O31.6204 (18)O4—Cu1xi1.9072 (17)
V1—O11.6209 (19)O4—Rb1xi2.9436 (18)
V1—O6vi1.9435 (17)O3—Rb1xi2.9619 (18)
V1—O5vii1.9855 (18)O3—Rb1iii3.0288 (18)
V1—O22.0901 (17)O6—V1xii1.9435 (17)
P1—O41.5225 (18)O6—Rb1ix3.5044 (17)
O5i—Rb1—O4ii114.50 (5)O3—Rb1—O6i85.27 (4)
O5i—Rb1—O3ii169.22 (5)O1v—Rb1—O6i100.36 (4)
O4ii—Rb1—O3ii65.21 (5)O3—V1—O1108.86 (10)
O5i—Rb1—O652.21 (5)O3—V1—O6vi100.69 (8)
O4ii—Rb1—O669.60 (5)O1—V1—O6vi98.27 (8)
O3ii—Rb1—O6132.35 (5)O3—V1—O5vii129.13 (8)
O5i—Rb1—O3iii84.60 (5)O1—V1—O5vii121.09 (9)
O4ii—Rb1—O3iii146.70 (5)O6vi—V1—O5vii82.01 (7)
O3ii—Rb1—O3iii101.08 (4)O3—V1—O291.49 (8)
O6—Rb1—O3iii108.56 (5)O1—V1—O288.75 (8)
O5i—Rb1—O1132.82 (5)O6vi—V1—O2163.05 (7)
O4ii—Rb1—O169.79 (5)O5vii—V1—O281.15 (7)
O3ii—Rb1—O157.83 (5)O4—P1—O6111.15 (10)
O6—Rb1—O193.18 (5)O4—P1—O5112.10 (10)
O3iii—Rb1—O177.25 (5)O6—P1—O5109.67 (10)
O5i—Rb1—O1iv97.68 (5)O4—P1—O2110.60 (9)
O4ii—Rb1—O1iv138.15 (5)O6—P1—O2106.64 (10)
O3ii—Rb1—O1iv78.17 (5)O5—P1—O2106.43 (10)
O6—Rb1—O1iv149.47 (5)O4vii—Cu1—O2viii90.10 (7)
O3iii—Rb1—O1iv57.22 (5)O4ii—Cu1—O2viii89.90 (7)
O1—Rb1—O1iv107.70 (4)O4vii—Cu1—O289.90 (7)
O5i—Rb1—O295.55 (5)O4ii—Cu1—O290.10 (7)
O4ii—Rb1—O252.35 (4)P1—O5—V1vii130.65 (10)
O3ii—Rb1—O292.35 (5)P1—O5—Rb1ix115.72 (9)
O6—Rb1—O246.43 (5)V1vii—O5—Rb1ix113.33 (7)
O3iii—Rb1—O2101.08 (5)V1—O1—Rb195.84 (7)
O1—Rb1—O247.63 (4)V1—O1—Rb1iv122.20 (9)
O1iv—Rb1—O2153.07 (4)Rb1—O1—Rb1iv72.30 (4)
O5i—Rb1—O386.81 (5)V1—O1—Rb1x102.21 (8)
O4ii—Rb1—O399.06 (5)Rb1—O1—Rb1x154.53 (6)
O3ii—Rb1—O3103.93 (6)Rb1iv—O1—Rb1x111.44 (5)
O6—Rb1—O368.78 (5)P1—O4—Cu1xi125.25 (10)
O3iii—Rb1—O352.97 (6)P1—O4—Rb1xi116.48 (9)
O1—Rb1—O347.71 (5)Cu1xi—O4—Rb1xi111.54 (7)
O1iv—Rb1—O3109.18 (5)V1—O3—Rb1xi139.84 (9)
O2—Rb1—O348.30 (4)V1—O3—Rb1iii118.39 (9)
O5i—Rb1—O1v65.55 (5)Rb1xi—O3—Rb1iii78.92 (4)
O4ii—Rb1—O1v61.09 (5)V1—O3—Rb193.48 (7)
O3ii—Rb1—O1v107.06 (5)Rb1xi—O3—Rb1103.93 (6)
O6—Rb1—O1v60.63 (5)Rb1iii—O3—Rb1127.03 (6)
O3iii—Rb1—O1v148.80 (5)P1—O6—V1xii139.73 (11)
O1—Rb1—O1v129.623 (17)P1—O6—Rb1109.05 (9)
O1iv—Rb1—O1v115.74 (4)V1xii—O6—Rb1108.34 (7)
O2—Rb1—O1v91.09 (4)P1—O6—Rb1ix88.14 (7)
O3—Rb1—O1v129.29 (5)V1xii—O6—Rb1ix91.72 (6)
O5i—Rb1—O6i44.98 (4)Rb1—O6—Rb1ix111.60 (5)
O4ii—Rb1—O6i159.09 (4)P1—O2—Cu1117.19 (10)
O3ii—Rb1—O6i133.84 (4)P1—O2—V1128.68 (10)
O6—Rb1—O6i93.42 (4)Cu1—O2—V1112.65 (8)
O3iii—Rb1—O6i49.16 (5)P1—O2—Rb197.35 (8)
O1—Rb1—O6i125.10 (4)Cu1—O2—Rb198.67 (6)
O1iv—Rb1—O6i56.43 (4)V1—O2—Rb186.41 (6)
O2—Rb1—O6i123.90 (4)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+1, y, z; (iii) x, y+1, z; (iv) x+1, y+1, z; (v) x+1, y1/2, z+1/2; (vi) x, y+1/2, z+1/2; (vii) x, y+1, z+1; (viii) x+1, y+1, z+1; (ix) x, y+1/2, z+1/2; (x) x+1, y+1/2, z+1/2; (xi) x1, y, z; (xii) x, y1/2, z+1/2.

Experimental details

Crystal data
Chemical formulaRb2Cu(VO2)2(PO4)2
Mr590.31
Crystal system, space groupMonoclinic, P21/c
Temperature (K)100
a, b, c (Å)4.9292 (9), 11.471 (2), 9.4810 (17)
β (°) 93.535 (3)
V3)535.04 (17)
Z2
Radiation typeMo Kα
µ (mm1)13.08
Crystal size (mm)0.20 × 0.08 × 0.04
Data collection
DiffractometerBruker SMART CCD
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2000)
Tmin, Tmax0.285, 0.600
No. of measured, independent and
observed [I > 2σ(I)] reflections
6107, 1290, 1221
Rint0.028
(sin θ/λ)max1)0.667
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.019, 0.048, 1.14
No. of reflections1290
No. of parameters89
Δρmax, Δρmin (e Å3)0.52, 0.51

Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2006), publCIF (Westrip, 2008).

Selected geometric parameters (Å, º) top
Rb1—O5i2.8427 (18)V1—O11.6209 (19)
Rb1—O4ii2.9436 (18)V1—O6vi1.9435 (17)
Rb1—O3ii2.9619 (18)V1—O5vii1.9855 (18)
Rb1—O63.0066 (17)V1—O22.0901 (17)
Rb1—O3iii3.0288 (18)P1—O41.5225 (18)
Rb1—O13.2266 (19)P1—O61.5225 (17)
Rb1—O1iv3.228 (2)P1—O51.5401 (18)
Rb1—O23.2537 (17)P1—O21.5670 (18)
Rb1—O33.2910 (18)Cu1—O4ii1.9072 (17)
Rb1—O1v3.2981 (19)Cu1—O21.9752 (16)
V1—O31.6204 (18)
O3—V1—O1108.86 (10)O6—P1—O5109.67 (10)
O3—V1—O6vi100.69 (8)O4—P1—O2110.60 (9)
O1—V1—O6vi98.27 (8)O6—P1—O2106.64 (10)
O3—V1—O5vii129.13 (8)O5—P1—O2106.43 (10)
O1—V1—O5vii121.09 (9)O4vii—Cu1—O289.90 (7)
O6vi—V1—O5vii82.01 (7)O4ii—Cu1—O290.10 (7)
O3—V1—O291.49 (8)P1—O5—V1vii130.65 (10)
O1—V1—O288.75 (8)P1—O4—Cu1viii125.25 (10)
O6vi—V1—O2163.05 (7)P1—O6—V1ix139.73 (11)
O5vii—V1—O281.15 (7)P1—O2—Cu1117.19 (10)
O4—P1—O6111.15 (10)P1—O2—V1128.68 (10)
O4—P1—O5112.10 (10)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+1, y, z; (iii) x, y+1, z; (iv) x+1, y+1, z; (v) x+1, y1/2, z+1/2; (vi) x, y+1/2, z+1/2; (vii) x, y+1, z+1; (viii) x1, y, z; (ix) x, y1/2, z+1/2.
Bond-valence data (Pyatenko, 1972) top
V1Cu1P1Rb1Σ
O11.6360.089; 0.089; 0.0861.900
O20.4600.4471.0860.0882.081
O31.6540.111; 0.106; 0.0861.957
O40.5531.3380.1132.004
O50.5881.2370.1231.948
O60.6621.3380.1082.108
Σ5.0002.0004.9990.999
Crystal data for Rb0.5Cu(VO2)(PO4), Ba(VO2)(PO4) and Ba(CrF2)(LiF4), space group P21/c, Z = 4 top
CompoundUnit-cell parameters a, b, c (Å) and β (°)Unit-cell volume (Å3)rcalc (g cm-3)Tetrahedron compositionPentahedron/octahedron compositionReference
Rb0.5Cu(VO2)(PO4)4.9292 (9) 11.471 (2) 9.4810 (17) 93.535 (3)535.043.67PO4VO5Present work
Ba(VO2)(PO4)5.616 (2) 10.062 (1) 8.727 (1) 90.90 (2)493.094.25PO4VO6Kang et al. (1992)
Ba(CrF2)(LiF4)5.397 (3) 10.355 (5) 8.638 (5) 90.72 (5)482.74.27LiF4CrF6Babel (1974)
 

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