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We have determined the structures of two phases of unsolvated Mg(BH4)2, a material of interest for hydrogen storage. One or both phases can be obtained depending on the synthesis conditions. The first, a hexagonal phase with space group P61, is stable below 453 K. Upon heating above that temperature it transforms to an orthorhombic phase, with space group Fddd, stable to 613 K at which point it decomposes with hydrogen release. Both phases consist of complex networks of corner-sharing tetrahedra consisting of a central Mg atom and four BH4 units. The high-temperature orthorhombic phase has a strong antisite disorder in the a lattice direction, which can be understood on the basis of atomic structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768107022665/lm5009sup1.cif
Contains datablocks global, MgB2H8_LT, MgB2H8_HT

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768107022665/lm5009MgB2H8_LTsup2.rtv
Contains datablocks MgB2H8_LT, profile_MgB2H8_LT-profile

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768107022665/lm5009MgB2H8_HTsup3.rtv
Contains datablocks MgB2H8_HT, profile_MgB2H8_HT-profile

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768107022665/lm5009sup4.pdf
Crystal structure details and fractional coordinates

Computing details top

For both compounds, data collection: SPEC; cell refinement: TOPAS-Academic; data reduction: TOPAS-Academic. Program(s) used to solve structure: EXPO for MgB2H8_LT; TOPAS-Academic for MgB2H8_HT. For both compounds, program(s) used to refine structure: TOPAS-Academic.

(MgB2H8_LT) Magnesium borohydrides top
Crystal data top
MgB2H8Z = 30
Mr = 53.99Synchrotron radiation, λ = 0.700319 Å
Hexagonal, P61µ = 1.39 mm1
a = 10.3414 (4) ÅT = 293 K
c = 37.086 (2) Åwhite
V = 3434.7 (3) Å3
Data collection top
Huber
diffractometer
Data collection mode: transmission
Radiation source: synchrotronScan method: step
Si(111) channel cut monochromator2θmin = 2.0°, 2θmax = 42.000°, 2θstep = 0.005°
Specimen mounting: capillary
Refinement top
Rp = 0.036126 parameters
Rwp = 0.046H-atom parameters constrained
Rexp = 0.039Weighting scheme based on measured s.u.'s 1/(sigma*sigma)
RBragg = 0.010(Δ/σ)max < 0.001
8001 data pointsBackground function: Chebyshev polynomial with 34 coefficients
Excluded region(s): nonePreferred orientation correction: none
Profile function: Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Mg10.0323 (4)0.5216 (7)0.786832.37 (5)
Mg20.6666 (5)0.0485 (7)0.8367 (2)2.37 (5)
Mg30.9989 (16)0.8685 (9)0.8689 (4)2.37 (5)
Mg40.9642 (4)0.4866 (4)0.94716 (11)2.37 (5)
Mg50.9473 (8)0.3421 (4)0.0669 (2)2.37 (5)
B60.8236 (6)0.9491 (8)0.8524 (8)2.4 (1)
H6a0.8167561.0413660.8666592.4 (1)
H6b0.9316560.9971180.8370902.4 (1)
H6c0.7274660.8918800.8330612.4 (1)
H6d0.8183230.8660370.8727102.4 (1)
B70.019 (3)0.467 (2)0.0097 (2)2.4 (1)
H7a0.1041810.5005060.0318372.4 (1)
H7b0.0959600.4125830.0217882.4 (1)
H7c0.0282980.3867520.0089772.4 (1)
H7d0.0398420.5693190.0057682.4 (1)
B80.6912 (6)0.2782 (13)0.9547 (8)2.4 (1)
H8a0.5794860.2461620.9667902.4 (1)
H8b0.7168660.1859700.9592922.4 (1)
H8c0.7797810.3835760.9677252.4 (1)
H8d0.6885470.2970530.9249122.4 (1)
B90.7095 (18)0.134 (2)0.0853 (2)2.4 (1)
H9a0.6544980.1874650.1005592.4 (1)
H9b0.7224030.1690290.0562182.4 (1)
H9c0.6384630.0091940.0871592.4 (1)
H9d0.8224360.1704720.0972242.4 (1)
B100.9717 (8)0.700 (3)0.9180 (7)2.4 (1)
H10a0.9277720.5784400.9116382.4 (1)
H10b0.9940520.7186010.9477172.4 (1)
H10c0.8867530.7316760.9098912.4 (1)
H10d1.0782230.7697630.9026742.4 (1)
B110.843 (2)0.3137 (13)0.8210 (4)2.4 (1)
H11a0.8505360.2392850.8000292.4 (1)
H11b0.7517720.2440530.8406692.4 (1)
H11c0.8176770.3959110.8075672.4 (1)
H11d0.9524160.3757120.8357352.4 (1)
B121.0073 (19)0.703 (3)0.8241 (7)2.4 (1)
H12a1.0971830.8217480.8291542.4 (1)
H12b0.9802150.6872650.7944922.4 (1)
H12c0.9044810.6785420.8397452.4 (1)
H12d1.0474010.6252450.8328892.4 (1)
B130.1888 (15)0.1229 (18)0.8896 (8)2.4 (1)
H13a0.0805050.0327910.9011812.4 (1)
H13b0.2781090.1631250.9108772.4 (1)
H13c0.1748360.2185250.8802892.4 (1)
H13d0.2218700.0769590.8661332.4 (1)
B140.509 (2)0.992 (2)0.8894 (3)2.4 (1)
H14a0.5576641.1038860.8755962.4 (1)
H14b0.5917380.9940410.9091962.4 (1)
H14c0.4815100.9029320.8687092.4 (1)
H14d0.4040090.9688210.9040192.4 (1)
B150.9820 (10)0.4776 (13)0.1224 (3)2.4 (1)
H15a0.8996060.4038820.1433502.4 (1)
H15b1.0408060.5965170.1320472.4 (1)
H15c0.9215430.4690620.0965332.4 (1)
H15d1.0662050.4409400.1175902.4 (1)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
H6a—B61.124B9—H9c1.124
H6a—Mg21.939B9—H9d1.124
H6b—B61.124B9—Mg42.397
H6b—Mg32.138B9—Mg52.419
H6c—B61.124B10—H10a1.124
H6c—Mg22.014B10—H10b1.124
H6d—B61.124B10—H10c1.124
H6d—Mg31.860B10—H10d1.124
H7a—B71.124B10—Mg42.420
H7a—Mg5i2.085B10—Mg32.439
H7b—B71.124B11—H11c1.124
H7b—Mg5i1.963B11—H11a1.124
H7c—B71.124B11—H11b1.124
H7d—B71.124B11—H11d1.124
H7d—Mg41.929B11—Mg1ii2.418
H8a—B81.124B11—Mg22.488
H8a—Mg12.016B12—H12a1.124
H8b—B81.124B12—H12c1.124
H8b—Mg11.931B12—H12b1.124
H8c—B81.124B12—H12d1.124
H8c—Mg41.822B12—Mg32.417
H8d—B81.124B12—Mg1iii2.447
H9a—B91.124B13—H13a1.124
H9a—Mg42.167B13—H13b1.124
H9b—B91.124B13—H13c1.124
H9b—Mg52.146B13—H13d1.124
H9c—B91.124B13—Mg5iv2.473
H9c—Mg41.786B13—Mg32.490
H9d—B91.124B14—H14a1.124
H9d—Mg51.947B14—H14c1.124
H10a—B101.124B14—H14d1.124
H10a—Mg41.771B14—H14b1.124
H10b—B101.124B14—Mg1iv2.412
H10c—B101.124B14—Mg22.423
H10c—Mg32.004B15—H15c1.124
H10d—B101.124B15—H15a1.124
H10d—Mg32.030B15—H15b1.124
H11a—B111.124B15—H15d1.124
H11b—B111.124B15—Mg2v2.408
H11b—Mg21.762B15—Mg52.414
H11c—B111.124Mg1—H8b1.931
H11c—Mg1ii2.079Mg1—H14bvi1.972
H11d—B111.124Mg1—H12di1.981
H12a—B121.124Mg1—H8a2.016
H12a—Mg31.983Mg1—H12bi2.057
H12b—B121.124Mg1—H14dvi2.072
H12b—Mg1iii2.057Mg1—H11cvii2.079
H12c—B121.124Mg1—B82.281
H12c—Mg32.016Mg1—B14vi2.412
H12d—B121.124Mg1—B11vii2.418
H12d—Mg1iii1.981Mg1—B12i2.447
H13a—B131.124Mg2—H15bviii1.760
H13a—Mg31.897Mg2—H11b1.762
H13b—B131.124Mg2—H6a1.939
H13c—B131.124Mg2—H6c2.014
H13c—Mg5iv1.925Mg2—H14a2.079
H13d—B131.124Mg2—H14c2.111
H14a—B141.124Mg2—B62.386
H14a—Mg22.079Mg2—B15viii2.408
H14b—B141.124Mg2—B142.423
H14b—Mg1iv1.972Mg2—B112.488
H14c—B141.124Mg3—H6d1.860
H14c—Mg22.111Mg3—H13a1.897
H14d—B141.124Mg3—H12a1.983
H14d—Mg1iv2.072Mg3—H10c2.004
H15a—B151.124Mg3—H12c2.016
H15b—B151.124Mg3—H10d2.030
H15b—Mg2v1.760Mg3—H6b2.138
H15c—B151.124Mg3—B122.417
H15c—Mg51.832Mg3—B62.423
H15d—B151.124Mg3—B102.439
B6—H6a1.124Mg3—B132.490
B6—H6b1.124Mg4—H10a1.771
B6—H6c1.124Mg4—H9c1.786
B6—H6d1.124Mg4—H8c1.822
B6—Mg22.386Mg4—H7d1.929
B6—Mg32.423Mg4—H9a2.167
B7—H7a1.124Mg4—B92.397
B7—H7b1.124Mg4—B102.420
B7—H7c1.124Mg4—B72.421
B7—H7d1.124Mg4—B82.571
B7—Mg5i2.400Mg5—H15c1.832
B7—Mg42.421Mg5—H13cvi1.925
B8—H8a1.124Mg5—H9d1.947
B8—H8b1.124Mg5—H7biii1.963
B8—H8c1.124Mg5—H7aiii2.085
B8—H8d1.124Mg5—H9b2.146
B8—Mg12.281Mg5—B7iii2.400
B8—Mg42.571Mg5—B152.414
B9—H9a1.124Mg5—B92.419
B9—H9b1.124Mg5—B13vi2.473
B6—H6a—Mg298.83H8a—Mg1—H14dvi113.83
B6—H6b—Mg390.45H8a—Mg1—H11cvii143.66
B6—H6c—Mg294.76H8a—Mg1—B829.50
B6—H6d—Mg3105.92H8a—Mg1—B14vi113.38
B7—H7a—Mg5i91.84H8a—Mg1—B11vii129.21
B7—H7b—Mg5i98.37H8a—Mg1—B12i77.78
B7—H7d—Mg4101.64H12bi—Mg1—H14dvi72.49
B8—H8a—Mg188.42H12bi—Mg1—H11cvii80.04
B8—H8b—Mg192.82H12bi—Mg1—B8117.89
B8—H8c—Mg4119.64H12bi—Mg1—B14vi100.17
B9—H9a—Mg487.47H12bi—Mg1—B11vii103.61
B9—H9b—Mg589.81H12bi—Mg1—B12i27.17
B9—H9c—Mg4108.78H14dvi—Mg1—H11cvii96.19
B9—H9d—Mg5100.51H14dvi—Mg1—B8112.31
B10—H10a—Mg4111.50H14dvi—Mg1—B14vi27.72
B10—H10c—Mg398.56H14dvi—Mg1—B11vii116.93
B10—H10d—Mg397.13H14dvi—Mg1—B12i99.65
B11—H11b—Mg2117.35H11cvii—Mg1—B8149.49
B11—H11c—Mg1ii93.23H11cvii—Mg1—B14vi102.74
B12—H12a—Mg398.37H11cvii—Mg1—B11vii27.64
B12—H12b—Mg1iii96.14H11cvii—Mg1—B12i77.38
B12—H12c—Mg396.54B8—Mg1—B14vi98.16
B12—H12d—Mg1iii100.36B8—Mg1—B11vii122.69
B13—H13a—Mg3108.32B8—Mg1—B12i106.94
B13—H13c—Mg5iv105.37B14vi—Mg1—B11vii112.05
B14—H14a—Mg293.48B14vi—Mg1—B12i127.30
B14—H14b—Mg1iv98.62B11vii—Mg1—B12i92.14
B14—H14c—Mg291.82H15bviii—Mg2—H11b119.27
B14—H14d—Mg1iv93.23H15bviii—Mg2—H6a139.71
B15—H15b—Mg2v111.33H15bviii—Mg2—H6c84.71
B15—H15c—Mg5107.07H15bviii—Mg2—H14a113.52
H6a—B6—H6b109.47H15bviii—Mg2—H14c87.43
H6a—B6—H6c109.48H15bviii—Mg2—B6111.98
H6a—B6—H6d109.47H15bviii—Mg2—B15viii25.77
H6a—B6—Mg253.44H15bviii—Mg2—B14109.61
H6a—B6—Mg3123.25H15bviii—Mg2—B11108.48
H6b—B6—H6c109.47H11b—Mg2—H6a92.64
H6b—B6—H6d109.48H11b—Mg2—H6c138.66
H6b—B6—Mg2115.30H11b—Mg2—H14a69.80
H6b—B6—Mg361.92H11b—Mg2—H14c121.75
H6c—B6—H6d109.47H11b—Mg2—B6114.65
H6c—B6—Mg257.25H11b—Mg2—B15viii97.12
H6c—B6—Mg3126.64H11b—Mg2—B1495.62
H6d—B6—Mg2135.17H11b—Mg2—B1123.65
H6d—B6—Mg347.59H6a—Mg2—H6c55.28
Mg2—B6—Mg3175.44H6a—Mg2—H14a99.68
H7a—B7—H7b109.46H6a—Mg2—H14c96.27
H7a—B7—H7c109.48H6a—Mg2—B627.74
H7a—B7—H7d109.47H6a—Mg2—B15viii164.77
H7a—B7—Mg5i60.25H6a—Mg2—B1489.21
H7a—B7—Mg4148.72H6a—Mg2—B1190.93
H7b—B7—H7c109.47H6c—Mg2—H14a134.34
H7b—B7—H7d109.47H6c—Mg2—H14c90.07
H7b—B7—Mg5i54.03H6c—Mg2—B627.99
H7b—B7—Mg4100.97H6c—Mg2—B15viii110.45
H7c—B7—H7d109.46H6c—Mg2—B14107.84
H7c—B7—Mg5i105.25H6c—Mg2—B11121.27
H7c—B7—Mg465.17H14a—Mg2—H14c51.94
H7d—B7—Mg5i145.13H14a—Mg2—B6121.95
H7d—B7—Mg451.32H14a—Mg2—B15viii94.67
Mg5i—B7—Mg4150.36H14a—Mg2—B1427.58
H8a—B8—H8b109.47H14a—Mg2—B1193.35
H8a—B8—H8c109.48H14c—Mg2—B697.23
H8a—B8—H8d109.48H14c—Mg2—B15viii88.52
H8a—B8—Mg162.08H14c—Mg2—B1427.62
H8a—B8—Mg4145.73H14c—Mg2—B11145.25
H8b—B8—H8c109.48B6—Mg2—B15viii137.35
H8b—B8—H8d109.46B6—Mg2—B14102.89
H8b—B8—Mg157.71B6—Mg2—B11104.48
H8b—B8—Mg495.83B15viii—Mg2—B14101.39
H8c—B8—H8d109.46B15viii—Mg2—B1193.33
H8c—B8—Mg1154.85B14—Mg2—B11119.20
H8c—B8—Mg438.03H6d—Mg3—H13a87.60
H8d—B8—Mg195.58H6d—Mg3—H12a133.36
H8d—B8—Mg481.93H6d—Mg3—H10c73.15
Mg1—B8—Mg4151.14H6d—Mg3—H12c91.93
H9a—B9—H9b109.47H6d—Mg3—H10d126.99
H9a—B9—H9c109.47H6d—Mg3—H6b54.10
H9a—B9—H9d109.46H6d—Mg3—B12115.69
H9a—B9—Mg464.60H6d—Mg3—B626.49
H9a—B9—Mg5104.15H6d—Mg3—B10100.25
H9b—B9—H9c109.47H6d—Mg3—B13104.30
H9b—B9—H9d109.49H13a—Mg3—H12a129.41
H9b—B9—Mg4125.04H13a—Mg3—H10c89.70
H9b—B9—Mg562.51H13a—Mg3—H12c173.32
H9c—B9—H9d109.47H13a—Mg3—H10d87.16
H9c—B9—Mg444.86H13a—Mg3—H6b85.89
H9c—B9—Mg5145.96H13a—Mg3—B12155.55
H9d—B9—Mg4124.28H13a—Mg3—B685.73
H9d—B9—Mg552.32H13a—Mg3—B1090.61
Mg4—B9—Mg5167.48H13a—Mg3—B1325.36
H10a—B10—H10b109.47H12a—Mg3—H10c125.33
H10a—B10—H10c109.47H12a—Mg3—H12c54.63
H10a—B10—H10d109.47H12a—Mg3—H10d87.19
H10a—B10—Mg442.91H12a—Mg3—H6b96.16
H10a—B10—Mg3118.67H12a—Mg3—B1227.39
H10b—B10—H10c109.47H12a—Mg3—B6117.32
H10b—B10—H10d109.48H12a—Mg3—B10105.67
H10b—B10—Mg468.30H12a—Mg3—B13104.90
H10b—B10—Mg3131.86H10c—Mg3—H12c83.79
H10c—B10—H10d109.47H10c—Mg3—H10d54.11
H10c—B10—Mg4135.53H10c—Mg3—H6b127.18
H10c—B10—Mg354.34H10c—Mg3—B12103.62
H10d—B10—Mg4112.86H10c—Mg3—B699.56
H10d—B10—Mg355.67H10c—Mg3—B1027.10
Mg4—B10—Mg3157.65H10c—Mg3—B13112.58
H11c—B11—H11a109.48H12c—Mg3—H10d87.80
H11c—B11—H11b109.47H12c—Mg3—H6b99.24
H11c—B11—H11d109.47H12c—Mg3—B1227.51
H11c—B11—Mg1ii59.13H12c—Mg3—B696.80
H11c—B11—Mg2128.16H12c—Mg3—B1082.91
H11a—B11—H11b109.47H12c—Mg3—B13159.53
H11a—B11—H11d109.47H10d—Mg3—H6b172.91
H11a—B11—Mg1ii86.80H10d—Mg3—B1284.40
H11a—B11—Mg270.76H10d—Mg3—B6152.77
H11b—B11—H11d109.46H10d—Mg3—B1027.20
H11b—B11—Mg1ii163.17H10d—Mg3—B1392.13
H11b—B11—Mg238.99H6b—Mg3—B12101.44
H11d—B11—Mg1ii67.16H6b—Mg3—B627.63
H11d—B11—Mg2119.26H6b—Mg3—B10154.19
Mg1ii—B11—Mg2157.56H6b—Mg3—B1380.97
H12a—B12—H12c109.48B12—Mg3—B6111.54
H12a—B12—H12b109.46B12—Mg3—B1092.24
H12a—B12—H12d109.48B12—Mg3—B13132.14
H12a—B12—Mg354.25B6—Mg3—B10126.64
H12a—B12—Mg1iii125.79B6—Mg3—B1392.59
H12c—B12—H12b109.47B10—Mg3—B13105.88
H12c—B12—H12d109.47H10a—Mg4—H9c98.30
H12c—B12—Mg355.95H10a—Mg4—H8c100.61
H12c—B12—Mg1iii124.68H10a—Mg4—H7d125.69
H12b—B12—H12d109.47H10a—Mg4—H9a101.60
H12b—B12—Mg3132.90H10a—Mg4—B9101.28
H12b—B12—Mg1iii56.69H10a—Mg4—B1025.60
H12d—B12—Mg3117.62H10a—Mg4—B7151.51
H12d—B12—Mg1iii52.78H10a—Mg4—B895.26
Mg3—B12—Mg1iii170.41H9c—Mg4—H8c112.76
H13a—B13—H13b109.47H9c—Mg4—H7d127.91
H13a—B13—H13c109.47H9c—Mg4—H9a54.28
H13a—B13—H13d109.47H9c—Mg4—B926.35
H13a—B13—Mg5iv133.49H9c—Mg4—B10117.55
H13a—B13—Mg346.32H9c—Mg4—B7108.95
H13b—B13—H13c109.47H9c—Mg4—B892.46
H13b—B13—H13d109.48H8c—Mg4—H7d87.39
H13b—B13—Mg5iv61.74H8c—Mg4—H9a155.77
H13b—B13—Mg3132.52H8c—Mg4—B9136.13
H13c—B13—H13d109.47H8c—Mg4—B10105.52
H13c—B13—Mg5iv48.64H8c—Mg4—B776.75
H13c—B13—Mg3117.02H8c—Mg4—B822.33
H13d—B13—Mg5iv116.48H7d—Mg4—H9a87.49
H13d—B13—Mg363.93H7d—Mg4—B9109.21
Mg5iv—B13—Mg3165.61H7d—Mg4—B10100.36
H14a—B14—H14c109.48H7d—Mg4—B727.05
H14a—B14—H14d109.47H7d—Mg4—B8107.79
H14a—B14—H14b109.47H9a—Mg4—B927.93
H14a—B14—Mg1iv108.17H9a—Mg4—B1098.70
H14a—B14—Mg258.94H9a—Mg4—B788.16
H14c—B14—H14d109.47H9a—Mg4—B8144.29
H14c—B14—H14b109.47B9—Mg4—B10110.59
H14c—B14—Mg1iv142.25B9—Mg4—B799.64
H14c—B14—Mg260.56B9—Mg4—B8117.91
H14d—B14—H14b109.46B10—Mg4—B7126.99
H14d—B14—Mg1iv59.05B10—Mg4—B8109.50
H14d—B14—Mg2154.49B7—Mg4—B891.80
H14b—B14—Mg1iv53.94H15c—Mg5—H13cvi164.61
H14b—B14—Mg296.04H15c—Mg5—H9d92.19
Mg1iv—B14—Mg2143.77H15c—Mg5—H7biii95.92
H15c—B15—H15a109.46H15c—Mg5—H7aiii98.38
H15c—B15—H15b109.48H15c—Mg5—H9b102.87
H15c—B15—H15d109.48H15c—Mg5—B7iii105.08
H15c—B15—Mg2v115.97H15c—Mg5—B1526.42
H15c—B15—Mg546.51H15c—Mg5—B991.16
H15a—B15—H15b109.47H15c—Mg5—B13vi148.37
H15a—B15—H15d109.47H13cvi—Mg5—H9d73.21
H15a—B15—Mg2v67.50H13cvi—Mg5—H7biii97.42
H15a—B15—Mg5110.74H13cvi—Mg5—H7aiii95.67
H15b—B15—H15d109.47H13cvi—Mg5—H9b72.50
H15b—B15—Mg2v42.90H13cvi—Mg5—B7iii90.28
H15b—B15—Mg5138.55H13cvi—Mg5—B15142.08
H15d—B15—Mg2v132.62H13cvi—Mg5—B978.10
H15d—B15—Mg565.46H13cvi—Mg5—B13vi25.99
Mg2v—B15—Mg5161.88H9d—Mg5—H7biii131.32
H8b—Mg1—H14bvi81.54H9d—Mg5—H7aiii167.78
H8b—Mg1—H12di101.72H9d—Mg5—H9b53.00
H8b—Mg1—H8a55.36H9d—Mg5—B7iii152.56
H8b—Mg1—H12bi144.50H9d—Mg5—B1582.79
H8b—Mg1—H14dvi123.60H9d—Mg5—B927.17
H8b—Mg1—H11cvii123.68H9d—Mg5—B13vi79.83
H8b—Mg1—B829.48H7biii—Mg5—H7aiii53.81
H8b—Mg1—B14vi99.32H7biii—Mg5—H9b78.43
H8b—Mg1—B11vii96.07H7biii—Mg5—B7iii27.60
H8b—Mg1—B12i124.80H7biii—Mg5—B15120.39
H14bvi—Mg1—H12di173.57H7biii—Mg5—B9104.56
H14bvi—Mg1—H8a118.14H7biii—Mg5—B13vi112.40
H14bvi—Mg1—H12bi125.58H7aiii—Mg5—H9b129.30
H14bvi—Mg1—H14dvi53.91H7aiii—Mg5—B7iii27.91
H14bvi—Mg1—H11cvii95.70H7aiii—Mg5—B15104.11
H14bvi—Mg1—B892.69H7aiii—Mg5—B9156.97
H14bvi—Mg1—B14vi27.43H7aiii—Mg5—B13vi87.95
H14bvi—Mg1—B11vii93.46H9b—Mg5—B7iii101.59
H14bvi—Mg1—B12i152.26H9b—Mg5—B15115.19
H12di—Mg1—H8a68.06H9b—Mg5—B927.67
H12di—Mg1—H12bi54.03H9b—Mg5—B13vi96.58
H12di—Mg1—H14dvi126.49B7iii—Mg5—B15121.59
H12di—Mg1—H11cvii77.87B7iii—Mg5—B9129.17
H12di—Mg1—B892.78B7iii—Mg5—B13vi94.98
H12di—Mg1—B14vi154.01B15—Mg5—B993.76
H12di—Mg1—B11vii80.73B15—Mg5—B13vi122.01
H12di—Mg1—B12i26.86B9—Mg5—B13vi94.86
H8a—Mg1—H12bi89.60
Symmetry codes: (i) xy, x1, z+1/6; (ii) y+1, x+y+2, z1/6; (iii) y+1, x+y+1, z1/6; (iv) x, y+1, z; (v) xy+2, x, z+1/6; (vi) x, y1, z; (vii) xy+1, x1, z+1/6; (viii) y, x+y+2, z1/6.
(MgB2H8_HT) Magnesium borohydrides top
Crystal data top
MgB2H8V = 7543.8 (5) Å3
Mr = 53.99Z = 64
Orthorhombic, FdddSynchrotron radiation, λ = 0.691246 Å
a = 37.072 (1) ŵ = 1.30 mm1
b = 18.6476 (6) ÅT = 293 K
c = 10.9123 (3) Åwhite
Data collection top
Huber
diffractometer
Data collection mode: transmission
Radiation source: synchrotronScan method: step
Si(111) channel cut monochromator2θmin = 2.0°, 2θmax = 29.175°, 2θstep = 0.005°
Specimen mounting: capillary
Refinement top
Rp = 0.02582 parameters
Rwp = 0.031H-atom parameters constrained
Rexp = 0.027Weighting scheme based on measured s.u.'s 1/(sigma*sigma)
RBragg = 0.005(Δ/σ)max < 0.001
5436 data pointsBackground function: Chebyshev polynomial with 34 coefficients
Excluded region(s): nonePreferred orientation correction: none
Profile function: Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Mg10.07749 (12)0.2501 (7)0.5381 (6)6.6 (2)
Mg20.05290 (11)0.9298 (3)0.7464 (13)6.6 (2)
B30.4460 (6)0.1533 (18)0.410 (2)10.1 (3)
B40.10777 (9)1.0085 (3)0.2636 (7)10.1 (3)
B50.3124 (4)0010.1 (3)
B60.4441 (6)0.6472 (17)0.560 (2)10.1 (3)
B7000.773 (3)10.1 (3)
H3a0.4284540.1778260.35242810.1 (3)
H3b0.4593570.1908890.46008310.1 (3)
H3c0.4639500.1239070.36126310.1 (3)
H3d0.4321190.1204580.46794610.1 (3)
H4a0.1220520.9662400.23047410.1 (3)
H4b0.0950660.9938140.34220910.1 (3)
H4c0.0891691.0239870.20060910.1 (3)
H4d0.1247931.0499190.28122810.1 (3)
H5a0.3281810.0444500.00278810.1 (3)
H5c0.2965390.0016310.07595910.1 (3)
H6a0.4199130.6724910.55191210.1 (3)
H6b0.4409540.5942580.54061810.1 (3)
H6c0.4532970.6526830.64731310.1 (3)
H6d0.4620360.6692090.50091810.1 (3)
H7a0.0218090.0099280.82670810.1 (3)
H7c0.0049940.0433580.71921210.1 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
H3a—B31.016B4—Mg12.420
H3b—B31.016B5—H5a1.016
H3b—Mg11.950B5—H5c1.016
H3c—B31.016B5—H5aiii1.016
H3c—Mg21.722B5—H5ciii1.016
H3d—B31.016B5—Mg12.380
H4a—B41.016B5—Mg1iii2.380
H4a—Mg12.072B6—H6b1.016
H4b—B41.016B6—H6c1.016
H4c—B41.016B6—H6a1.016
H4c—Mg2i1.698B6—H6d1.016
H4d—B41.016B6—Mg12.339
H4d—Mg12.000B6—Mg2ii2.491
H5a—B51.016B7—H7a1.016
H5c—B51.016B7—H7c1.016
H5c—Mg11.876B7—H7aiv1.016
H6a—B61.016B7—H7civ1.016
H6a—Mg11.751B7—Mg22.375
H6b—B61.016B7—Mg2iv2.375
H6c—B61.016Mg1—H6a1.751
H6c—Mg2ii1.895Mg1—H5c1.876
H6d—B61.016Mg1—H3b1.950
H6d—Mg12.145Mg1—H4d2.000
H7a—B71.016Mg1—H4a2.072
H7a—Mg22.080Mg1—H6d2.145
H7c—B71.016Mg1—B62.339
H7c—Mg21.869Mg1—B52.380
B3—H3c1.016Mg1—B42.420
B3—H3d1.016Mg1—B32.439
B3—H3a1.016Mg2—H4ci1.698
B3—H3b1.016Mg2—H3c1.722
B3—Mg22.368Mg2—H7c1.869
B3—Mg12.439Mg2—H6cii1.895
B4—H4a1.016Mg2—H7a2.080
B4—H4b1.016Mg2—B4i2.339
B4—H4c1.016Mg2—B32.368
B4—H4d1.016Mg2—B72.375
B4—Mg2i2.339Mg2—B6ii2.491
B3—H3b—Mg1106.28H7civ—B7—Mg2iv48.76
B3—H3c—Mg2117.39Mg2—B7—Mg2iv166.00
B4—H4a—Mg197.26H6a—Mg1—H5c119.36
B4—H4c—Mg2i116.83H6a—Mg1—H3b105.09
B4—H4d—Mg1101.70H6a—Mg1—H4d108.33
B5—H5c—Mg1106.96H6a—Mg1—H4a61.88
B6—H6a—Mg1112.67H6a—Mg1—H6d49.14
B6—H6c—Mg2ii114.27H6a—Mg1—B623.63
B6—H6d—Mg187.84H6a—Mg1—B5123.89
B7—H7a—Mg293.84H6a—Mg1—B486.41
B7—H7c—Mg2107.11H6a—Mg1—B3108.06
H3c—B3—H3d109.47H5c—Mg1—H3b84.71
H3c—B3—H3a109.48H5c—Mg1—H4d124.28
H3c—B3—H3b109.47H5c—Mg1—H4a142.85
H3c—B3—Mg240.22H5c—Mg1—H6d75.52
H3c—B3—Mg1159.09H5c—Mg1—B699.59
H3d—B3—H3a109.47H5c—Mg1—B524.10
H3d—B3—H3b109.47H5c—Mg1—B4133.85
H3d—B3—Mg294.69H5c—Mg1—B3102.83
H3d—B3—Mg184.96H3b—Mg1—H4d109.92
H3a—B3—H3b109.47H3b—Mg1—H4a132.22
H3a—B3—Mg280.53H3b—Mg1—H6d80.32
H3a—B3—Mg178.14H3b—Mg1—B691.38
H3b—B3—Mg2147.82H3b—Mg1—B5105.02
H3b—B3—Mg150.14H3b—Mg1—B4127.58
Mg2—B3—Mg1157.21H3b—Mg1—B323.57
H4a—B4—H4b109.46H4d—Mg1—H4a48.05
H4a—B4—H4c109.47H4d—Mg1—H6d157.47
H4a—B4—H4d109.48H4d—Mg1—B6131.79
H4a—B4—Mg2i144.86H4d—Mg1—B5104.18
H4a—B4—Mg158.13H4d—Mg1—B424.27
H4b—B4—H4c109.48H4d—Mg1—B387.16
H4b—B4—H4d109.47H4a—Mg1—H6d110.05
H4b—B4—Mg2i76.65H4a—Mg1—B685.38
H4b—B4—Mg1110.43H4a—Mg1—B5120.50
H4c—B4—H4d109.46H4a—Mg1—B424.61
H4c—B4—Mg2i40.37H4a—Mg1—B3111.95
H4c—B4—Mg1140.03H6d—Mg1—B625.73
H4d—B4—Mg2i100.08H6d—Mg1—B591.80
H4d—B4—Mg154.03H6d—Mg1—B4134.54
Mg2i—B4—Mg1154.09H6d—Mg1—B399.36
H5a—B5—H5c109.47B6—Mg1—B5111.39
H5a—B5—H5aiii109.47B6—Mg1—B4109.97
H5a—B5—H5ciii109.47B6—Mg1—B3102.88
H5a—B5—Mg180.51B5—Mg1—B4109.93
H5a—B5—Mg1iii83.84B5—Mg1—B3118.12
H5c—B5—H5aiii109.47B4—Mg1—B3104.04
H5c—B5—H5ciii109.47H4ci—Mg2—H3c109.56
H5c—B5—Mg148.94H4ci—Mg2—H7c132.14
H5c—B5—Mg1iii158.29H4ci—Mg2—H6cii134.60
H5aiii—B5—H5ciii109.47H4ci—Mg2—H7a86.06
H5aiii—B5—Mg183.84H4ci—Mg2—B4i22.80
H5aiii—B5—Mg1iii80.51H4ci—Mg2—B393.48
H5ciii—B5—Mg1158.29H4ci—Mg2—B7109.45
H5ciii—B5—Mg1iii48.94H4ci—Mg2—B6ii122.28
Mg1—B5—Mg1iii152.73H3c—Mg2—H7c85.79
H6b—B6—H6c109.47H3c—Mg2—H6cii84.19
H6b—B6—H6a109.46H3c—Mg2—H7a84.86
H6b—B6—H6d109.48H3c—Mg2—B4i129.48
H6b—B6—Mg1131.43H3c—Mg2—B322.39
H6b—B6—Mg2ii67.47H3c—Mg2—B786.12
H6c—B6—H6a109.48H3c—Mg2—B6ii105.95
H6c—B6—H6d109.46H7c—Mg2—H6cii90.64
H6c—B6—Mg1117.47H7c—Mg2—H7a49.33
H6c—B6—Mg2ii43.91H7c—Mg2—B4i133.42
H6a—B6—H6d109.48H7c—Mg2—B3108.18
H6a—B6—Mg143.69H7c—Mg2—B724.13
H6a—B6—Mg2ii112.37H7c—Mg2—B6ii93.88
H6d—B6—Mg166.43H6cii—Mg2—H7a139.14
H6d—B6—Mg2ii136.29H6cii—Mg2—B4i118.55
Mg1—B6—Mg2ii149.60H6cii—Mg2—B384.38
H7a—B7—H7c109.48H6cii—Mg2—B7114.63
H7a—B7—H7aiv109.47H6cii—Mg2—B6ii21.83
H7a—B7—H7civ109.46H7a—Mg2—B4i98.54
H7a—B7—Mg260.90H7a—Mg2—B399.29
H7a—B7—Mg2iv128.83H7a—Mg2—B725.26
H7c—B7—H7aiv109.46H7a—Mg2—B6ii141.50
H7c—B7—H7civ109.47B4i—Mg2—B3109.99
H7c—B7—Mg248.76B4i—Mg2—B7116.92
H7c—B7—Mg2iv121.23B4i—Mg2—B6ii101.87
H7aiv—B7—H7civ109.48B3—Mg2—B7106.44
H7aiv—B7—Mg2128.83B3—Mg2—B6ii103.81
H7aiv—B7—Mg2iv60.90B7—Mg2—B6ii117.03
H7civ—B7—Mg2121.23
Symmetry codes: (i) x+3/4, y+1/4, z+3/4; (ii) x, y+1/2, z+1/2; (iii) x, y+1/2, z+3/2; (iv) x+1, y, z.
 

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