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The four isotypic alkaline metal mono­hydrogen arsenate(V) and phosphate(V) dihydrates M2HXO4·2H2O (M = Rb, Cs; X = P, As) [namely dicaesium mono­hydrogen arsenate(V) dihydrate, Cs2HAsO4·2H2O, dicaesium mono­hydrogen phosphate(V) dihydrate, Cs2HPO4·2H2O, dirubidium mono­hy­dro­gen arsenate(V) dihydrate, Rb2HAsO4·2H2O, and dirubidium mono­hydrogen phosphate(V) dihydrate, Rb2HPO4·2H2O] were synthesized by reaction of an aqueous H3XO4 solution with one equivalent of aqueous M2CO3. Their crystal structures are made up of undulating chains extending along [001] of tetra­hedral [XO3(OH)] anions connected via strong O—H...O hydro­gen bonds. These chains are in turn connected into a three-dimensional network via medium-strength hydrogen bonding involving the water mol­ecules. Two crystallographically different M+ cations are located in channels running along [001] or in the free space of the [XO3(OH)] chains, respectively. They are coordinated by eight and twelve O atoms forming irregular polyhedra. The structures possess pseudosymmetry. Due to the ordering of the protons in the [XO3(OH)] chains in the actual structures, the symmetry is reduced from C2/c to P21/c. Nevertheless, the deviation from C2/c symmetry is minute.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961303338X/fn3158sup1.cif
Contains datablocks global, Cs2HAsO4.2H2O, Cs2HPO4.2H2O, Rb2HAsO4.2H2O, Rb2HPO4.2H2O

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961303338X/fn3158Cs2HAsO4.2H2Osup2.hkl
Contains datablock Cs2HAsO4.2H2O

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961303338X/fn3158Cs2HPO4.2H2Osup3.hkl
Contains datablock Cs2HPO4.2H2O

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961303338X/fn3158Rb2HAsO4.2H2Osup4.hkl
Contains datablock Rb2HAsO4.2H2O

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961303338X/fn3158Rb2HPO4.2H2Osup5.hkl
Contains datablock Rb2HPO4.2H2O

txt

Text file https://doi.org/10.1107/S205322961303338X/fn3158sup6.txt
CIF data for Cs2HAsO4_2H2O_C2c_putative

txt

Text file https://doi.org/10.1107/S205322961303338X/fn3158sup7.txt
CIF data for Cs2HPO4_2H2O_C2c_putative

txt

Text file https://doi.org/10.1107/S205322961303338X/fn3158sup8.txt
CIF data for Rb2HAsO4_2H2O_C2c_putative

txt

Text file https://doi.org/10.1107/S205322961303338X/fn3158sup9.txt
CIF data for Rb2HPO4_2H2O_C2c_putative

CCDC references: 976157; 976158; 976159; 976160

Computing details top

For all compounds, data collection: APEX2 (Bruker, 2013); cell refinement: SAINT-Plus (Bruker, 2013); data reduction: SAINT-Plus (Bruker, 2013). Program(s) used to solve structure: coordinates of Rb2HAsO4.2H2O for Cs2HAsO4.2H2O, Cs2HPO4.2H2O, Rb2HPO4.2H2O; SUPERFLIP (Palatinus & Chapuis, 2007) for Rb2HAsO4.2H2O. Program(s) used to refine structure: JANA2006 (Petříček et al., 2006) for Cs2HAsO4.2H2O, Cs2HPO4.2H2O, Rb2HPO4.2H2O; Jana2006 (Petříček et al., 2006) for Rb2HAsO4.2H2O. For all compounds, molecular graphics: ATOMS (Dowty, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

(Cs2HAsO4.2H2O) Dicaesium monohydrogen arsenate(V) dihydrate top
Crystal data top
Cs2HAsO4·2H2OF(000) = 784
Mr = 441.8Dx = 3.694 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9992 reflections
a = 7.7015 (3) Åθ = 2.9–32.6°
b = 14.3265 (5) ŵ = 13.29 mm1
c = 8.1324 (3) ÅT = 100 K
β = 117.7412 (14)°Plate, clear colourless
V = 794.16 (5) Å30.08 × 0.03 × 0.01 mm
Z = 4
Data collection top
Bruker Kappa APEXII CCD
diffractometer
2895 independent reflections
Radiation source: X-ray tube2452 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.039
ω and φ scansθmax = 32.6°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2013)
h = 1111
Tmin = 0.63, Tmax = 0.88k = 2121
29263 measured reflectionsl = 1212
Refinement top
Refinement on FHydrogen site location: difference Fourier map
R[F > 3σ(F)] = 0.015All H-atom parameters refined
wR(F) = 0.025Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
S = 1.36(Δ/σ)max = 0.036
2895 reflectionsΔρmax = 0.61 e Å3
103 parametersΔρmin = 0.66 e Å3
7 restraintsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 constraintsExtinction coefficient: 660 (20)
Primary atom site location: isomorphous structure methods
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs10.741813 (13)0.731792 (8)0.746055 (13)0.00784 (5)
Cs20.251517 (13)0.920139 (7)0.747393 (13)0.00975 (6)
As0.25340 (2)0.858572 (13)0.25900 (2)0.00545 (7)
O10.13398 (18)0.79315 (9)0.05609 (18)0.0133 (5)
O20.42685 (19)0.92271 (7)0.2428 (2)0.0107 (5)
O30.35337 (18)0.78242 (8)0.43520 (18)0.0124 (5)
O40.07415 (19)0.92168 (8)0.2658 (2)0.0105 (5)
Ow10.7871 (2)0.91323 (9)0.5508 (2)0.0123 (5)
Ow20.7157 (2)0.58410 (9)0.4535 (2)0.0117 (5)
Hw210.8315 (17)0.592 (2)0.541 (3)0.086 (15)*
Hw110.673 (2)0.911 (2)0.458 (3)0.100 (17)*
H10.221 (3)0.7699 (18)0.032 (5)0.094 (13)*
Hw120.824 (4)0.9553 (14)0.634 (3)0.054 (10)*
Hw220.683 (4)0.5406 (15)0.374 (3)0.061 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.00774 (7)0.00726 (6)0.00649 (6)0.00023 (3)0.00161 (5)0.00015 (3)
Cs20.00932 (8)0.00756 (7)0.01131 (7)0.00009 (3)0.00390 (6)0.00026 (3)
As0.00500 (9)0.00517 (9)0.00524 (9)0.00006 (5)0.00160 (7)0.00016 (5)
O10.0083 (6)0.0175 (6)0.0106 (6)0.0005 (5)0.0014 (5)0.0075 (5)
O20.0083 (6)0.0104 (6)0.0134 (6)0.0009 (4)0.0051 (5)0.0025 (4)
O30.0101 (6)0.0126 (6)0.0113 (6)0.0014 (4)0.0024 (5)0.0077 (4)
O40.0079 (6)0.0106 (6)0.0131 (6)0.0011 (4)0.0048 (5)0.0026 (4)
Ow10.0104 (6)0.0116 (6)0.0122 (6)0.0002 (5)0.0030 (5)0.0025 (5)
Ow20.0093 (6)0.0103 (6)0.0127 (6)0.0003 (4)0.0027 (5)0.0030 (4)
Geometric parameters (Å, º) top
Cs1—O1i3.0269 (11)Cs2—O33.5789 (16)
Cs1—O2ii3.2748 (14)Cs2—O3ii3.2022 (12)
Cs1—O32.9708 (11)Cs2—O43.4963 (15)
Cs1—O4iii3.3209 (14)Cs2—O4vi3.3447 (14)
Cs1—Ow13.1489 (16)Cs2—Ow1vii3.1677 (15)
Cs1—Ow1ii3.1266 (16)Cs2—Ow1v3.3161 (16)
Cs1—Ow23.1194 (16)Cs2—Ow2viii3.3053 (16)
Cs1—Ow2ii3.1876 (15)Cs2—Ow2ii3.1643 (14)
Cs2—O1iv3.5422 (16)As—O11.7420 (13)
Cs2—O1ii3.3565 (13)As—O21.6764 (16)
Cs2—O2iv3.6043 (16)As—O31.6761 (12)
Cs2—O2v3.3206 (14)As—O41.6725 (15)
O1i—Cs1—O2ii130.63 (4)O2iv—Cs2—O3134.98 (3)
O1i—Cs1—O3148.98 (3)O2iv—Cs2—O3ii66.11 (3)
O1i—Cs1—O4iii72.80 (3)O2iv—Cs2—O4178.72 (3)
O1i—Cs1—Ow183.02 (3)O2iv—Cs2—O4vi85.07 (3)
O1i—Cs1—Ow1ii80.37 (4)O2iv—Cs2—Ow1vii108.18 (4)
O1i—Cs1—Ow2121.16 (4)O2iv—Cs2—Ow1v132.02 (3)
O1i—Cs1—Ow2ii66.62 (4)O2iv—Cs2—Ow2viii46.35 (3)
O2ii—Cs1—O373.11 (3)O2iv—Cs2—Ow2ii70.42 (4)
O2ii—Cs1—O4iii95.98 (3)O2v—Cs2—O389.05 (4)
O2ii—Cs1—Ow1144.04 (3)O2v—Cs2—O3ii126.06 (3)
O2ii—Cs1—Ow1ii50.67 (3)O2v—Cs2—O485.46 (3)
O2ii—Cs1—Ow275.56 (4)O2v—Cs2—O4vi94.66 (3)
O2ii—Cs1—Ow2ii109.54 (4)O2v—Cs2—Ow1vii133.45 (3)
O3—Cs1—O4iii130.61 (4)O2v—Cs2—Ow1v48.81 (3)
O3—Cs1—Ow170.94 (4)O2v—Cs2—Ow2viii72.53 (4)
O3—Cs1—Ow1ii122.23 (4)O2v—Cs2—Ow2ii49.77 (3)
O3—Cs1—Ow280.48 (4)O3—Cs2—O3ii75.69 (4)
O3—Cs1—Ow2ii87.80 (3)O3—Cs2—O446.31 (3)
O4iii—Cs1—Ow1107.89 (4)O3—Cs2—O4vi139.42 (3)
O4iii—Cs1—Ow1ii73.89 (4)O3—Cs2—Ow1vii101.16 (4)
O4iii—Cs1—Ow250.40 (3)O3—Cs2—Ow1v81.53 (4)
O4iii—Cs1—Ow2ii139.41 (3)O3—Cs2—Ow2viii161.24 (4)
Ow1—Cs1—Ow1ii161.91 (3)O3—Cs2—Ow2ii78.39 (4)
Ow1—Cs1—Ow299.11 (4)O3ii—Cs2—O4114.91 (3)
Ow1—Cs1—Ow2ii68.47 (5)O3ii—Cs2—O4vi130.01 (4)
Ow1ii—Cs1—Ow295.60 (4)O3ii—Cs2—Ow1vii100.41 (3)
Ow1ii—Cs1—Ow2ii98.13 (4)O3ii—Cs2—Ow1v156.91 (4)
Ow2—Cs1—Ow2ii165.33 (4)O3ii—Cs2—Ow2viii112.04 (4)
O1iv—Cs2—O1ii76.00 (4)O3ii—Cs2—Ow2ii76.37 (3)
O1iv—Cs2—O2iv45.53 (3)O4—Cs2—O4vi93.65 (3)
O1iv—Cs2—O2v139.91 (3)O4—Cs2—Ow1vii70.99 (4)
O1iv—Cs2—O3115.62 (3)O4—Cs2—Ow1v47.24 (3)
O1iv—Cs2—O3ii44.21 (4)O4—Cs2—Ow2viii132.53 (3)
O1iv—Cs2—O4134.56 (3)O4—Cs2—Ow2ii110.46 (4)
O1iv—Cs2—O4vi86.30 (4)O4vi—Cs2—Ow1vii49.56 (3)
O1iv—Cs2—Ow1vii74.97 (4)O4vi—Cs2—Ow1v71.22 (4)
O1iv—Cs2—Ow1v157.29 (4)O4vi—Cs2—Ow2viii48.81 (3)
O1iv—Cs2—Ow2viii78.51 (4)O4vi—Cs2—Ow2ii132.48 (3)
O1iv—Cs2—Ow2ii102.30 (4)Ow1vii—Cs2—Ow1v87.57 (4)
O1ii—Cs2—O2iv114.04 (3)Ow1vii—Cs2—Ow2viii94.32 (4)
O1ii—Cs2—O2v131.73 (4)Ow1vii—Cs2—Ow2ii176.78 (4)
O1ii—Cs2—O343.13 (4)Ow1v—Cs2—Ow2viii88.66 (4)
O1ii—Cs2—O3ii49.41 (3)Ow1v—Cs2—Ow2ii95.51 (4)
O1ii—Cs2—O466.80 (3)Ow2viii—Cs2—Ow2ii86.74 (4)
O1ii—Cs2—O4vi124.44 (3)O1—As—O2108.01 (8)
O1ii—Cs2—Ow1vii74.93 (3)O1—As—O3106.83 (6)
O1ii—Cs2—Ow1v113.79 (4)O1—As—O4104.02 (6)
O1ii—Cs2—Ow2viii154.13 (4)O2—As—O3110.99 (6)
O1ii—Cs2—Ow2ii102.86 (3)O3—As—O4112.42 (8)
O2iv—Cs2—O2v94.53 (3)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+3/2, z+1/2; (iii) x+1, y+3/2, z+1/2; (iv) x, y, z+1; (v) x+1, y+2, z+1; (vi) x, y+2, z+1; (vii) x1, y, z; (viii) x+1, y+1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O3ix0.85 (3)1.72 (4)2.557 (2)167 (3)
Ow1—Hw11···O20.850 (15)1.897 (16)2.7425 (17)172 (3)
Ow1—Hw12···O4v0.85 (2)1.95 (2)2.7343 (17)153 (3)
Ow2—Hw21···O4iii0.850 (13)1.922 (16)2.7480 (17)164 (3)
Ow2—Hw22···O2x0.85 (2)1.93 (2)2.7328 (17)158 (3)
Symmetry codes: (iii) x+1, y+3/2, z+1/2; (v) x+1, y+2, z+1; (ix) x, y+3/2, z1/2; (x) x+1, y1/2, z+1/2.
(Cs2HPO4.2H2O) Dicaesium monohydrogen phosphate(V) dihydrate top
Crystal data top
Cs2HPO4·2H2OF(000) = 712
Mr = 397.8Dx = 3.510 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9974 reflections
a = 7.4764 (5) Åθ = 2.9–32.6°
b = 14.1898 (10) ŵ = 9.87 mm1
c = 7.9535 (6) ÅT = 100 K
β = 116.880 (2)°Plate, clear colourless
V = 752.61 (9) Å30.05 × 0.04 × 0.01 mm
Z = 4
Data collection top
Bruker Kappa APEXII CCD
diffractometer
2756 independent reflections
Radiation source: X-ray tube2503 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.050
ω and φ scansθmax = 32.6°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2013)
h = 1111
Tmin = 0.63, Tmax = 0.90k = 2121
25736 measured reflectionsl = 1212
Refinement top
Refinement on FHydrogen site location: difference Fourier map
R[F > 3σ(F)] = 0.020All H-atom parameters refined
wR(F) = 0.033Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
S = 1.61(Δ/σ)max = 0.030
2756 reflectionsΔρmax = 0.88 e Å3
101 parametersΔρmin = 0.65 e Å3
5 restraintsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
2 constraintsExtinction coefficient: 1410 (50)
Primary atom site location: isomorphous structure methods
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs10.742006 (15)0.731846 (10)0.746496 (12)0.00725 (6)
Cs20.251965 (13)0.918915 (9)0.745719 (13)0.00898 (7)
P0.25330 (5)0.85516 (4)0.25943 (5)0.00527 (16)
O10.1409 (2)0.79501 (10)0.06896 (18)0.0112 (4)
O20.4132 (2)0.91487 (9)0.2418 (2)0.0093 (5)
O30.3467 (2)0.78525 (9)0.42224 (18)0.0114 (5)
O40.0879 (2)0.91339 (9)0.2696 (2)0.0096 (5)
Ow10.7811 (3)0.91652 (10)0.5516 (2)0.0118 (5)
Ow20.7218 (3)0.58033 (9)0.4544 (2)0.0114 (5)
Hw220.688 (4)0.5330 (12)0.381 (3)0.023 (6)*
Hw120.816 (4)0.9668 (11)0.617 (3)0.027 (6)*
Hw210.8430 (16)0.5766 (17)0.538 (3)0.023 (6)*
Hw110.665 (2)0.9235 (17)0.460 (3)0.027 (6)*
H10.218 (3)0.7729 (17)0.027 (3)0.053 (10)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.00793 (9)0.00672 (9)0.00628 (8)0.00014 (3)0.00250 (6)0.00015 (3)
Cs20.00966 (10)0.00689 (10)0.00979 (9)0.00009 (3)0.00388 (8)0.00017 (3)
P0.0061 (2)0.0042 (2)0.00535 (19)0.00004 (12)0.00243 (18)0.00013 (12)
O10.0107 (6)0.0124 (6)0.0097 (6)0.0013 (5)0.0038 (5)0.0051 (5)
O20.0094 (7)0.0079 (6)0.0118 (6)0.0003 (4)0.0057 (5)0.0024 (4)
O30.0127 (6)0.0099 (6)0.0105 (6)0.0004 (5)0.0042 (5)0.0043 (4)
O40.0103 (7)0.0080 (6)0.0107 (6)0.0010 (5)0.0049 (5)0.0024 (5)
Ow10.0120 (7)0.0096 (7)0.0130 (7)0.0013 (5)0.0050 (6)0.0011 (4)
Ow20.0108 (7)0.0095 (7)0.0130 (7)0.0004 (5)0.0045 (6)0.0026 (4)
Geometric parameters (Å, º) top
Cs1—O1i3.0595 (13)Cs2—O33.5166 (17)
Cs1—O2ii3.2088 (17)Cs2—O3ii3.1570 (14)
Cs1—O33.0112 (13)Cs2—O43.4135 (16)
Cs1—O4iii3.2464 (17)Cs2—O4vi3.4429 (16)
Cs1—Ow13.1249 (17)Cs2—Ow1vii3.1408 (18)
Cs1—Ow1ii3.1249 (18)Cs2—Ow1v3.2522 (17)
Cs1—Ow23.1186 (18)Cs2—Ow2viii3.2482 (17)
Cs1—Ow2ii3.1759 (16)Cs2—Ow2ii3.1339 (18)
Cs2—O1iv3.5098 (17)P—O11.6057 (14)
Cs2—O1ii3.2901 (15)P—O21.5226 (18)
Cs2—O2iv3.5671 (17)P—O31.5267 (14)
Cs2—O2v3.4081 (16)P—O41.5195 (18)
O1i—Cs1—O2ii130.63 (4)O2iv—Cs2—O3136.18 (3)
O1i—Cs1—O3148.38 (4)O2iv—Cs2—O3ii66.28 (3)
O1i—Cs1—O4iii71.87 (4)O2iv—Cs2—O4177.48 (3)
O1i—Cs1—Ow184.02 (4)O2iv—Cs2—O4vi85.70 (4)
O1i—Cs1—Ow1ii80.39 (4)O2iv—Cs2—Ow1vii106.66 (5)
O1i—Cs1—Ow2121.80 (4)O2iv—Cs2—Ow1v133.82 (3)
O1i—Cs1—Ow2ii64.88 (4)O2iv—Cs2—Ow2viii47.24 (3)
O2ii—Cs1—O372.74 (4)O2iv—Cs2—Ow2ii71.15 (5)
O2ii—Cs1—O4iii100.09 (4)O2v—Cs2—O390.36 (4)
O2ii—Cs1—Ow1141.38 (4)O2v—Cs2—O3ii127.44 (3)
O2ii—Cs1—Ow1ii51.25 (4)O2v—Cs2—O486.50 (4)
O2ii—Cs1—Ow276.42 (5)O2v—Cs2—O4vi92.49 (4)
O2ii—Cs1—Ow2ii109.51 (5)O2v—Cs2—Ow1vii131.85 (4)
O3—Cs1—O4iii131.03 (4)O2v—Cs2—Ow1v48.52 (3)
O3—Cs1—Ow168.88 (4)O2v—Cs2—Ow2viii72.00 (5)
O3—Cs1—Ow1ii123.06 (4)O2v—Cs2—Ow2ii49.42 (3)
O3—Cs1—Ow280.63 (4)O3—Cs2—O3ii75.61 (4)
O3—Cs1—Ow2ii88.59 (4)O3—Cs2—O442.79 (3)
O4iii—Cs1—Ow1108.04 (5)O3—Cs2—O4vi137.43 (3)
O4iii—Cs1—Ow1ii74.69 (5)O3—Cs2—Ow1vii100.74 (4)
O4iii—Cs1—Ow251.21 (4)O3—Cs2—Ow1v80.18 (4)
O4iii—Cs1—Ow2ii136.68 (4)O3—Cs2—Ow2viii162.23 (4)
Ow1—Cs1—Ow1ii162.42 (4)O3—Cs2—Ow2ii80.85 (4)
Ow1—Cs1—Ow2101.10 (5)O3ii—Cs2—O4111.60 (3)
Ow1—Cs1—Ow2ii65.90 (5)O3ii—Cs2—O4vi131.57 (4)
Ow1ii—Cs1—Ow294.02 (4)O3ii—Cs2—Ow1vii100.66 (4)
Ow1ii—Cs1—Ow2ii99.84 (5)O3ii—Cs2—Ow1v155.54 (5)
Ow2—Cs1—Ow2ii165.64 (4)O3ii—Cs2—Ow2viii113.18 (4)
O1iv—Cs2—O1ii75.72 (4)O3ii—Cs2—Ow2ii78.18 (4)
O1iv—Cs2—O2iv41.86 (3)O4—Cs2—O4vi95.01 (4)
O1iv—Cs2—O2v137.66 (3)O4—Cs2—Ow1vii72.16 (5)
O1iv—Cs2—O3117.28 (3)O4—Cs2—Ow1v48.61 (4)
O1iv—Cs2—O3ii45.12 (4)O4—Cs2—Ow2viii134.67 (3)
O1iv—Cs2—O4135.71 (3)O4—Cs2—Ow2ii110.01 (5)
O1iv—Cs2—O4vi87.53 (4)O4vi—Cs2—Ow1vii49.06 (4)
O1iv—Cs2—Ow1vii76.76 (4)O4vi—Cs2—Ow1v70.48 (5)
O1iv—Cs2—Ow1v157.95 (4)O4vi—Cs2—Ow2viii48.49 (3)
O1iv—Cs2—Ow2viii76.77 (4)O4vi—Cs2—Ow2ii130.46 (3)
O1iv—Cs2—Ow2ii101.15 (4)Ow1vii—Cs2—Ow1v87.17 (4)
O1ii—Cs2—O2iv110.59 (3)Ow1vii—Cs2—Ow2viii92.91 (5)
O1ii—Cs2—O2v133.71 (4)Ow1vii—Cs2—Ow2ii177.78 (5)
O1ii—Cs2—O344.37 (4)Ow1v—Cs2—Ow2viii89.26 (4)
O1ii—Cs2—O3ii46.04 (3)Ow1v—Cs2—Ow2ii94.65 (4)
O1ii—Cs2—O467.05 (3)Ow2viii—Cs2—Ow2ii85.85 (4)
O1ii—Cs2—O4vi125.66 (3)O1—P—O2107.85 (9)
O1ii—Cs2—Ow1vii76.69 (4)O1—P—O3107.37 (8)
O1ii—Cs2—Ow1v115.48 (4)O1—P—O4104.36 (7)
O1ii—Cs2—Ow2viii152.15 (5)O2—P—O3111.25 (8)
O1ii—Cs2—Ow2ii103.61 (4)O3—P—O4112.31 (9)
O2iv—Cs2—O2v95.88 (4)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+3/2, z+1/2; (iii) x+1, y+3/2, z+1/2; (iv) x, y, z+1; (v) x+1, y+2, z+1; (vi) x, y+2, z+1; (vii) x1, y, z; (viii) x+1, y+1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O3ix0.85 (3)1.74 (3)2.579 (2)171 (2)
Ow1—Hw11···O20.850 (15)1.902 (15)2.7400 (19)169 (2)
Ow1—Hw12···O4v0.850 (18)1.908 (17)2.747 (2)169 (3)
Ow2—Hw21···O4iii0.850 (12)1.927 (16)2.753 (2)164 (3)
Ow2—Hw22···O2x0.850 (19)1.915 (18)2.7461 (19)165 (3)
Symmetry codes: (iii) x+1, y+3/2, z+1/2; (v) x+1, y+2, z+1; (ix) x, y+3/2, z1/2; (x) x+1, y1/2, z+1/2.
(Rb2HAsO4.2H2O) Dirubidium monohydrogen arsenate(V) dihydrate top
Crystal data top
Rb2HAsO4·2H2OF(000) = 640
Mr = 346.9Dx = 3.171 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9969 reflections
a = 7.6087 (5) Åθ = 3.0–39.9°
b = 13.7823 (3) ŵ = 17.96 mm1
c = 7.9260 (3) ÅT = 100 K
β = 119.074 (6)°Plate, clear colourless
V = 726.43 (7) Å30.09 × 0.06 × 0.01 mm
Z = 4
Data collection top
Bruker Kappa APEX II CCD
diffractometer
4510 independent reflections
Radiation source: X-ray tube3170 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.032
ω and φ scansθmax = 40.1°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2013)
h = 1213
Tmin = 0.29, Tmax = 0.84k = 2424
34648 measured reflectionsl = 1413
Refinement top
Refinement on FHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.020All H-atom parameters refined
wR(F2) = 0.027Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
S = 1.22(Δ/σ)max = 0.038
4510 reflectionsΔρmax = 0.85 e Å3
103 parametersΔρmin = 0.82 e Å3
7 restraintsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 constraintsExtinction coefficient: 320 (30)
Primary atom site location: iterative
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Rb10.742563 (17)0.734776 (10)0.750523 (15)0.01081 (4)
Rb20.253648 (17)0.920312 (10)0.745047 (16)0.01417 (5)
As0.256241 (17)0.858760 (10)0.257834 (15)0.00787 (4)
O10.13025 (15)0.79310 (9)0.04544 (14)0.0212 (4)
O20.43131 (14)0.92581 (7)0.24367 (14)0.0139 (3)
O30.36431 (15)0.77792 (8)0.43771 (15)0.0203 (4)
O40.07583 (14)0.92162 (7)0.27102 (14)0.0136 (3)
Ow10.80300 (15)0.90481 (8)0.55311 (15)0.0142 (4)
Ow20.70292 (15)0.59131 (8)0.45985 (15)0.0151 (4)
Hw110.6880 (17)0.8973 (16)0.454 (3)0.124 (13)*
Hw220.668 (3)0.5454 (10)0.378 (2)0.029 (6)*
Hw120.837 (3)0.9551 (8)0.624 (2)0.023 (5)*
Hw210.8244 (9)0.6043 (17)0.541 (3)0.095 (10)*
H10.223 (2)0.7724 (16)0.025 (3)0.093 (10)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rb10.01071 (6)0.00994 (6)0.00939 (6)0.00045 (4)0.00301 (4)0.00030 (4)
Rb20.01171 (6)0.01029 (6)0.01747 (7)0.00014 (5)0.00468 (5)0.00033 (5)
As0.00700 (6)0.00742 (6)0.00797 (6)0.00014 (5)0.00268 (4)0.00015 (5)
O10.0118 (5)0.0287 (7)0.0196 (5)0.0029 (4)0.0049 (4)0.0149 (5)
O20.0100 (4)0.0139 (5)0.0171 (5)0.0016 (3)0.0060 (4)0.0041 (4)
O30.0137 (5)0.0206 (6)0.0223 (5)0.0017 (4)0.0053 (4)0.0144 (4)
O40.0108 (4)0.0136 (5)0.0166 (5)0.0005 (3)0.0067 (4)0.0036 (4)
Ow10.0121 (4)0.0124 (5)0.0156 (4)0.0002 (3)0.0047 (4)0.0035 (4)
Ow20.0108 (4)0.0154 (5)0.0166 (5)0.0002 (3)0.0047 (4)0.0047 (4)
Geometric parameters (Å, º) top
Rb1—O1i2.8478 (10)Rb2—O33.5337 (13)
Rb1—O2ii3.2226 (11)Rb2—O3ii3.0423 (11)
Rb1—O32.8016 (10)Rb2—O43.3176 (11)
Rb1—O4iii3.2714 (11)Rb2—O4vi3.2767 (11)
Rb1—Ow12.9750 (12)Rb2—Ow1vii3.0079 (12)
Rb1—Ow1ii2.9313 (12)Rb2—Ow1v3.2542 (11)
Rb1—Ow22.9382 (12)Rb2—Ow2viii3.2223 (12)
Rb1—Ow2ii3.0125 (12)Rb2—Ow2ii2.9922 (12)
Rb2—O1iv3.4346 (13)As—O11.7330 (11)
Rb2—O1ii3.2546 (12)As—O21.6692 (12)
Rb2—O2iv3.5015 (11)As—O31.6765 (10)
Rb2—O2v3.1691 (11)As—O41.6689 (12)
O1i—Rb1—O2ii131.86 (3)O2iv—Rb2—O2v94.69 (3)
O1i—Rb1—O3151.09 (3)O2iv—Rb2—O3134.38 (2)
O1i—Rb1—O4iii71.13 (3)O2iv—Rb2—O3ii65.92 (3)
O1i—Rb1—Ow181.15 (3)O2iv—Rb2—O4178.06 (2)
O1i—Rb1—Ow1ii79.96 (3)O2iv—Rb2—O4vi84.14 (3)
O1i—Rb1—Ow2120.28 (3)O2iv—Rb2—Ow1vii107.00 (3)
O1i—Rb1—Ow2ii70.39 (3)O2iv—Rb2—Ow1v130.23 (2)
O2ii—Rb1—O372.56 (3)O2iv—Rb2—Ow2viii46.98 (2)
O2ii—Rb1—O4iii95.39 (3)O2iv—Rb2—Ow2ii69.59 (3)
O2ii—Rb1—Ow1146.33 (2)O2v—Rb2—O387.75 (3)
O2ii—Rb1—Ow1ii52.04 (2)O2v—Rb2—O3ii124.45 (3)
O2ii—Rb1—Ow274.34 (3)O2v—Rb2—O485.12 (3)
O2ii—Rb1—Ow2ii106.64 (3)O2v—Rb2—O4vi96.32 (3)
O3—Rb1—O4iii128.46 (3)O2v—Rb2—Ow1vii136.26 (3)
O3—Rb1—Ow173.87 (3)O2v—Rb2—Ow1v49.93 (2)
O3—Rb1—Ow1ii123.27 (3)O2v—Rb2—Ow2viii71.38 (3)
O3—Rb1—Ow277.23 (3)O2v—Rb2—Ow2ii51.72 (3)
O3—Rb1—Ow2ii89.07 (3)O3—Rb2—O3ii75.33 (3)
O4iii—Rb1—Ow1103.35 (3)O3—Rb2—O447.55 (2)
O4iii—Rb1—Ow1ii73.58 (3)O3—Rb2—O4vi140.94 (2)
O4iii—Rb1—Ow251.49 (2)O3—Rb2—Ow1vii101.94 (3)
O4iii—Rb1—Ow2ii141.22 (2)O3—Rb2—Ow1v84.41 (3)
Ow1—Rb1—Ow1ii160.80 (2)O3—Rb2—Ow2viii158.72 (3)
Ow1—Rb1—Ow295.79 (3)O3—Rb2—Ow2ii76.91 (3)
Ow1—Rb1—Ow2ii75.25 (3)O3ii—Rb2—O4115.75 (3)
Ow1ii—Rb1—Ow296.63 (3)O3ii—Rb2—O4vi129.53 (3)
Ow1ii—Rb1—Ow2ii95.13 (3)O3ii—Rb2—Ow1vii99.18 (3)
Ow2—Rb1—Ow2ii165.39 (3)O3ii—Rb2—Ow1v159.44 (4)
O1iv—Rb2—O1ii76.36 (3)O3ii—Rb2—Ow2viii112.75 (3)
O1iv—Rb2—O2iv46.71 (2)O3ii—Rb2—Ow2ii72.86 (3)
O1iv—Rb2—O2v141.25 (2)O4—Rb2—O4vi93.96 (3)
O1iv—Rb2—O3115.55 (3)O4—Rb2—Ow1vii71.96 (3)
O1iv—Rb2—O3ii45.24 (3)O4—Rb2—Ow1v48.42 (2)
O1iv—Rb2—O4133.58 (2)O4—Rb2—Ow2viii131.27 (3)
O1iv—Rb2—O4vi84.53 (3)O4—Rb2—Ow2ii111.66 (3)
O1iv—Rb2—Ow1vii71.69 (3)O4vi—Rb2—Ow1vii50.58 (3)
O1iv—Rb2—Ow1v153.78 (3)O4vi—Rb2—Ow1v69.54 (3)
O1iv—Rb2—Ow2viii80.58 (3)O4vi—Rb2—Ow2viii49.35 (2)
O1iv—Rb2—Ow2ii101.52 (3)O4vi—Rb2—Ow2ii134.32 (3)
O1ii—Rb2—O2iv115.48 (3)Ow1vii—Rb2—Ow1v88.23 (3)
O1ii—Rb2—O2v130.85 (3)Ow1vii—Rb2—Ow2viii96.24 (3)
O1ii—Rb2—O343.29 (3)Ow1vii—Rb2—Ow2ii172.02 (3)
O1ii—Rb2—O3ii51.43 (3)Ow1v—Rb2—Ow2viii85.19 (3)
O1ii—Rb2—O465.91 (3)Ow2viii—Rb2—Ow2ii86.58 (3)
O1ii—Rb2—O4vi123.19 (3)O1—As—O2107.85 (6)
O1ii—Rb2—Ow1vii72.62 (3)O1—As—O3106.88 (5)
O1ii—Rb2—Ow1v114.28 (3)O1—As—O4104.38 (5)
O1ii—Rb2—Ow2viii156.56 (3)O2—As—O3110.33 (5)
O1ii—Rb2—Ow2ii102.01 (3)O3—As—O4111.73 (6)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+3/2, z+1/2; (iii) x+1, y+3/2, z+1/2; (iv) x, y, z+1; (v) x+1, y+2, z+1; (vi) x, y+2, z+1; (vii) x1, y, z; (viii) x+1, y+1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O3ix0.85 (2)1.68 (2)2.5173 (19)167.3 (17)
Ow1—Hw11···O20.850 (12)1.894 (12)2.7122 (13)161 (2)
Ow1—Hw12···O4v0.850 (12)1.866 (11)2.6957 (14)165.0 (19)
Ow2—Hw21···O4iii0.850 (9)1.929 (12)2.7137 (13)153 (2)
Ow2—Hw22···O2x0.850 (14)1.873 (13)2.6920 (14)161.3 (19)
Symmetry codes: (iii) x+1, y+3/2, z+1/2; (v) x+1, y+2, z+1; (ix) x, y+3/2, z1/2; (x) x+1, y1/2, z+1/2.
(Rb2HPO4.2H2O) Dirubidium monohydrogen phosphate(V) dihydrate top
Crystal data top
Rb2HPO4·2H2OF(000) = 568
Mr = 302.9Dx = 2.935 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9938 reflections
a = 7.3640 (7) Åθ = 3.0–32.7°
b = 13.6496 (13) ŵ = 14.48 mm1
c = 7.7341 (8) ÅT = 100 K
β = 118.176 (2)°Plate, clear colourless
V = 685.28 (12) Å30.11 × 0.08 × 0.01 mm
Z = 4
Data collection top
Bruker Kappa APEXII CCD
diffractometer
2521 independent reflections
Radiation source: X-ray tube2082 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.060
ω and φ scansθmax = 32.7°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2013)
h = 1111
Tmin = 0.26, Tmax = 0.87k = 2020
31969 measured reflectionsl = 1111
Refinement top
Refinement on FHydrogen site location: difference Fourier map
R[F > 3σ(F)] = 0.030All H-atom parameters refined
wR(F) = 0.039Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
S = 1.87(Δ/σ)max = 0.027
2521 reflectionsΔρmax = 2.11 e Å3
103 parametersΔρmin = 1.57 e Å3
4 restraintsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 constraintsExtinction coefficient: 670 (70)
Primary atom site location: isomorphous structure methods
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Rb10.75415 (3)0.734074 (18)0.75918 (4)0.00688 (10)
Rb20.26528 (4)0.918714 (18)0.74357 (4)0.00941 (10)
P0.26995 (10)0.85369 (5)0.26065 (10)0.0047 (2)
O10.1533 (3)0.79367 (15)0.0608 (3)0.0112 (7)
O20.4268 (3)0.91989 (13)0.2439 (3)0.0088 (7)
O30.3772 (3)0.77962 (14)0.4260 (3)0.0110 (7)
O40.1007 (3)0.90850 (13)0.2795 (3)0.0087 (7)
Ow10.8083 (3)0.91058 (15)0.5621 (3)0.0098 (7)
Ow20.7191 (3)0.58570 (15)0.4683 (3)0.0105 (7)
Hw210.8439 (19)0.583 (2)0.557 (4)0.019 (10)*
H10.244 (5)0.764 (3)0.016 (6)0.053 (17)*
Hw110.686 (3)0.908 (3)0.468 (5)0.047 (15)*
Hw220.685 (7)0.5334 (19)0.401 (6)0.055 (16)*
Hw120.832 (7)0.961 (2)0.635 (6)0.060 (16)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rb10.00794 (12)0.00754 (12)0.00307 (13)0.00039 (8)0.00087 (10)0.00014 (9)
Rb20.00866 (13)0.00773 (13)0.00925 (14)0.00021 (9)0.00208 (10)0.00055 (10)
P0.0060 (3)0.0052 (3)0.0022 (3)0.0000 (2)0.0012 (2)0.0003 (2)
O10.0090 (9)0.0155 (10)0.0070 (10)0.0006 (7)0.0020 (8)0.0063 (8)
O20.0089 (9)0.0088 (9)0.0083 (10)0.0003 (7)0.0039 (8)0.0026 (7)
O30.0099 (9)0.0119 (9)0.0091 (10)0.0010 (7)0.0027 (8)0.0058 (8)
O40.0091 (9)0.0095 (9)0.0072 (9)0.0003 (7)0.0037 (8)0.0029 (7)
Ow10.0098 (9)0.0093 (10)0.0084 (10)0.0002 (7)0.0028 (8)0.0031 (7)
Ow20.0092 (9)0.0105 (10)0.0102 (10)0.0001 (7)0.0031 (8)0.0036 (8)
Geometric parameters (Å, º) top
Rb1—O1i2.8753 (18)Rb2—O33.497 (3)
Rb1—O2ii3.158 (2)Rb2—O3ii2.983 (2)
Rb1—O32.8246 (18)Rb2—O43.204 (2)
Rb1—O3ii3.576 (3)Rb2—O4vi3.522 (2)
Rb1—O4iii3.154 (2)Rb2—Ow1vii2.974 (2)
Rb1—Ow12.977 (2)Rb2—Ow1v3.178 (2)
Rb1—Ow1ii2.943 (2)Rb2—Ow2viii3.151 (2)
Rb1—Ow22.946 (2)Rb2—Ow2ii2.951 (2)
Rb1—Ow2ii3.021 (2)P—O11.595 (2)
Rb2—O1iv3.395 (3)P—O21.520 (2)
Rb2—O1ii3.159 (2)P—O31.525 (2)
Rb2—O2iv3.470 (2)P—O41.518 (2)
Rb2—O2v3.130 (2)
O1i—Rb1—O2ii133.50 (6)O1ii—Rb2—Ow1v115.03 (6)
O1i—Rb1—O3149.97 (6)O1ii—Rb2—Ow2viii153.46 (7)
O1i—Rb1—O3ii113.10 (6)O1ii—Rb2—Ow2ii103.22 (5)
O1i—Rb1—O4iii68.96 (6)O2iv—Rb2—O2v95.75 (5)
O1i—Rb1—Ow181.59 (6)O2iv—Rb2—O3135.67 (4)
O1i—Rb1—Ow1ii80.88 (6)O2iv—Rb2—O3ii66.68 (5)
O1i—Rb1—Ow2120.10 (6)O2iv—Rb2—O4177.07 (5)
O1i—Rb1—Ow2ii69.41 (6)O2iv—Rb2—O4vi84.53 (5)
O2ii—Rb1—O373.04 (6)O2iv—Rb2—Ow1vii104.02 (6)
O2ii—Rb1—O3ii43.10 (5)O2iv—Rb2—Ow1v132.40 (5)
O2ii—Rb1—O4iii100.18 (5)O2iv—Rb2—Ow2viii47.89 (5)
O2ii—Rb1—Ow1143.51 (5)O2iv—Rb2—Ow2ii69.30 (7)
O2ii—Rb1—Ow1ii52.95 (5)O2v—Rb2—O389.79 (6)
O2ii—Rb1—Ow273.96 (7)O2v—Rb2—O3ii126.14 (5)
O2ii—Rb1—Ow2ii107.77 (7)O2v—Rb2—O487.17 (5)
O3—Rb1—O3ii75.21 (6)O2v—Rb2—O4vi93.21 (5)
O3—Rb1—O4iii127.21 (6)O2v—Rb2—Ow1vii133.04 (5)
O3—Rb1—Ow170.50 (6)O2v—Rb2—Ow1v51.22 (5)
O3—Rb1—Ow1ii125.40 (6)O2v—Rb2—Ow2viii71.63 (7)
O3—Rb1—Ow276.15 (6)O2v—Rb2—Ow2ii52.68 (5)
O3—Rb1—Ow2ii90.78 (6)O3—Rb2—O3ii74.66 (6)
O3ii—Rb1—O4iii134.24 (5)O3—Rb2—O443.89 (5)
O3ii—Rb1—Ow1122.79 (6)O3—Rb2—O4vi139.16 (4)
O3ii—Rb1—Ow1ii60.95 (6)O3—Rb2—Ow1vii103.75 (6)
O3ii—Rb1—Ow2115.87 (6)O3—Rb2—Ow1v83.66 (6)
O3ii—Rb1—Ow2ii64.68 (6)O3—Rb2—Ow2viii161.31 (6)
O4iii—Rb1—Ow1102.94 (7)O3—Rb2—Ow2ii79.97 (6)
O4iii—Rb1—Ow1ii75.17 (7)O3ii—Rb2—O4111.36 (5)
O4iii—Rb1—Ow252.48 (5)O3ii—Rb2—O4vi131.72 (6)
O4iii—Rb1—Ow2ii138.37 (5)O3ii—Rb2—Ow1vii100.82 (6)
Ow1—Rb1—Ow1ii161.79 (5)O3ii—Rb2—Ow1v158.28 (7)
Ow1—Rb1—Ow298.63 (7)O3ii—Rb2—Ow2viii114.35 (6)
Ow1—Rb1—Ow2ii71.41 (7)O3ii—Rb2—Ow2ii73.73 (6)
Ow1ii—Rb1—Ow294.40 (7)O4—Rb2—O4vi95.56 (5)
Ow1ii—Rb1—Ow2ii97.69 (7)O4—Rb2—Ow1vii74.01 (7)
Ow2—Rb1—Ow2ii165.84 (5)O4—Rb2—Ow1v49.99 (5)
O1iv—Rb2—O1ii76.16 (6)O4—Rb2—Ow2viii133.78 (5)
O1iv—Rb2—O2iv43.01 (4)O4—Rb2—Ow2ii112.53 (7)
O1iv—Rb2—O2v138.69 (5)O4vi—Rb2—Ow1vii48.15 (5)
O1iv—Rb2—O3116.94 (5)O4vi—Rb2—Ow1v67.28 (6)
O1iv—Rb2—O3ii46.31 (6)O4vi—Rb2—Ow2viii47.40 (4)
O1iv—Rb2—O4134.06 (5)O4vi—Rb2—Ow2ii132.09 (5)
O1iv—Rb2—O4vi86.10 (5)Ow1vii—Rb2—Ow1v85.34 (6)
O1iv—Rb2—Ow1vii73.47 (6)Ow1vii—Rb2—Ow2viii90.92 (6)
O1iv—Rb2—Ow1v153.11 (6)Ow1vii—Rb2—Ow2ii172.54 (7)
O1iv—Rb2—Ow2viii78.04 (6)Ow1v—Rb2—Ow2viii86.11 (6)
O1iv—Rb2—Ow2ii99.09 (6)Ow1v—Rb2—Ow2ii101.60 (6)
O1ii—Rb2—O2iv112.50 (5)Ow2viii—Rb2—Ow2ii86.85 (6)
O1ii—Rb2—O2v133.80 (7)O1—P—O2107.83 (13)
O1ii—Rb2—O344.43 (6)O1—P—O3107.49 (11)
O1ii—Rb2—O3ii48.27 (5)O1—P—O4104.77 (11)
O1ii—Rb2—O465.05 (5)O2—P—O3110.61 (11)
O1ii—Rb2—O4vi124.05 (5)O3—P—O4111.70 (14)
O1ii—Rb2—Ow1vii75.90 (6)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+3/2, z+1/2; (iii) x+1, y+3/2, z+1/2; (iv) x, y, z+1; (v) x+1, y+2, z+1; (vi) x, y+2, z+1; (vii) x1, y, z; (viii) x+1, y+1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O3ix0.97 (5)1.56 (5)2.536 (4)175 (3)
Ow1—Hw11···O20.850 (19)1.88 (2)2.727 (2)171 (4)
Ow1—Hw12···O4v0.85 (3)1.89 (3)2.697 (3)159 (5)
Ow2—Hw21···O4iii0.850 (14)1.864 (17)2.704 (3)169 (3)
Ow2—Hw22···O2x0.85 (3)1.86 (3)2.703 (3)171 (5)
Symmetry codes: (iii) x+1, y+3/2, z+1/2; (v) x+1, y+2, z+1; (ix) x, y+3/2, z1/2; (x) x+1, y1/2, z+1/2.
Distance d of the non-H atoms in the actual P21/c structure of Rb2HPO4.2H2O to those in the hypothetical proton-disordered C2/c structure. Multiplicity, Wyckoff positions and site symmetry of atoms are indicated in parentheses. top
Rb2HPO4.2H2ORb2HAsO4.2H2OCs2HPO4.2H2OCs2HAsO4.2H2O
Actual structureDisordered structured (Å)d (Å)d (Å)d (Å)
M1 (4 e 1)M1 (4 e 2)0.0630.0550.0530.056
M2 (4 e 1)M2 (4 e 2)0.1430.0580.0430.029
X (4 e 1)X (4 e 2)0.1300.0570.0680.065
O1/O3 (4 e 1)O1 (8 f 2)0.1730.1200.0820.089
O2/O4 (4 e 1)O2 (8 f 2)0.1260.0590.0450.034
Ow1/Ow2 (4 e 1)Ow1 (8 f 2)0.1160.0520.0310.025
Maximum and average intensities of the reflections with h+k = 2n and h+k = 2n+1 and ratio of the maximum intensities of both classes. The maximum intensity value of each data set was standardized to 1000.0 top
Imax (h+k = 2n)Iavg (h+k = 2n)Imax (h+k = 2n+1)Iavg (h+k = 2n+1)Imax (h+k = 2n)/Imax(h+k = 2n+1)
Rb2HPO4.2H2O1000.039.064.16.115.6
Rb2HAsO4.2H2O1000.028.817.01.358.9
Cs2HPO4.2H2O1000.066.818.82.253.3
Cs2HAsO4.2H2O1000.052.915.91.763.0
 

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