Structure Crystal Data

1) Composition HgBa2CuO4+d(10K)
2) Reference J.L.Wagner et al.,Physica C,210,447,(1993)
3) Measurement method Neutron Diffraction
4) Lattice Tetragonal
5) Space group P4/mmm(No.123)
6) Lattice parameter a 0.386620(3) nm
b 0.386620(3) nm
c 0.94899(1) nm
V 0.141850(2) nm3
90 deg
90 deg
90 deg
7) Residuals Rp %
Rwp 5.838 %
Rexp 4.042 %
8) Atomic coordinates
No. Atom X Y Z Occupancy thermal parameter[nm2]
1 Hg 0 0 0 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
2 Hg 0 0 1 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
3 Hg 0 1 0 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
4 Hg 0 1 1 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
5 Hg 1 0 0 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
6 Hg 1 0 1 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
7 Hg 1 1 0 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
8 Hg 1 1 1 0.94(2) u11=u22=0.000013(3),u33=0.000032(4)
9 Ba 0.5 0.5 0.2981 2 B=0.0026(2)
10 Ba 0.5 0.5 0.7019 2 B=0.0026(2)
11 Cu 0 0 0.5 1 B=0.0007(2)
12 Cu 0 1 0.5 1 B=0.0007(2)
13 Cu 1 0 0.5 1 B=0.0007(2)
14 Cu 1 1 0.5 1 B=0.0007(2)
15 O(1) 0.5 0.5 0 2 B=0.0016(2)
16 O(1) 0.5 0.5 1 2 B=0.0016(2)
17 O(2) 0 0 0.2083 2 u11=u22=0.000053(3),u33=0.000008(5)
18 O(2) 0 1 0.2083 2 u11=u22=0.000053(3),u33=0.000008(5)
19 O(2) 1 0 0.2083 2 u11=u22=0.000053(3),u33=0.000008(5)
20 O(2) 1 1 0.2083 2 u11=u22=0.000053(3),u33=0.000008(5)
21 O(2) 0 0 0.7917 2 u11=u22=0.000053(3),u33=0.000008(5)
22 O(2) 0 1 0.7917 2 u11=u22=0.000053(3),u33=0.000008(5)
23 O(2) 1 0 0.7917 2 u11=u22=0.000053(3),u33=0.000008(5)
24 O(2) 1 1 0.7917 2 u11=u22=0.000053(3),u33=0.000008(5)
25 O(4) 0.5 0 0.034 0.11(1) 1
26 O(4) 0.5 1 0.034 0.11(1) 1
27 O(4) 0.5 0 0.966 0.11(1) 1
28 O(4) 0.5 1 0.966 0.11(1) 1
29 O(4) 0 0.5 0.034 0.11(1) 1
30 O(4) 1 0.5 0.034 0.11(1) 1
31 O(4) 0 0.5 0.966 0.11(1) 1
32 O(4) 1 0.5 0.966 0.11(1) 1

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