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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=250072 Help
TitleCrystal structure of (Ti, Mo)12 P7 and refined phase equilibria in the Ti-Mo-P system.
AuthorsLomnytska, Ya.F.; Orishchin, S.V.; Babizhetskii, V.S.; Kuz'ma, Yu.B.
ReferenceNeorganicheskie Materialy (2003) 39, 664-670
Link XRef SCOPUS Google
CompoundMo8.2 P7 Ti3.8 - Titanium molybdenum phosphide (3.8/8.2/7) [A3B9X7] [hP57] [k9 j9 f d b a] []
Cell16.7821(6), 16.7821(6), 3.3196(2), 90, 90, 120
P6- (174) V=809.67
RemarksR=0.073000 : D
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.
At least one temperature factor is implausible or meaningless but agrees with the value given in the paper.

Atom (site) Oxid. x, y, z, B, Occupancy
Mo1(3k)1.75
Mo2(3k)1.75
Mo3(3k)1.75
Mo4(3j)1.75
Ti1(3j)1.75
Mo5(3j)1.75
Ti2(3j)1.75
Mo6(3k)1.75
Ti3(3k)1.75
Mo7(3j)1.75
Ti4(3j)1.75
Mo8(3k)1.75
Ti5(3k)1.75
Mo9(3j)1.75
Ti6(3j)1.75
Mo10(3j)1.75
Ti7(3j)1.75
Mo11(3j)1.75
Ti8(3j)1.75
Ti9(3k)1.75
P1(1a)-3
P2(1b)-3
P3(1f)-3
P4(1d)-3
P5(3j)-3
P6(3j)-3
P7(3k)-3
P8(3j)-3
P9(3k)-3
P10(3k)-3
0.370.250.50.751
0.410.450.50.511
0.210.290.50.701
0.440.030.00.640.79
0.440.030.00.640.21
0.110.360.00.710.83
0.110.360.00.710.17
0.580.160.50.690.84
0.580.160.50.690.16
0.290.080.00.670.81
0.290.080.00.670.19
0.250.490.50.740.76
0.250.490.50.740.24
0.530.250.00.790.35
0.530.250.00.790.65
0.070.160.00.640.51
0.070.160.00.640.49
0.190.590.01.1(0.35
0.190.590.01.1(0.65
0.150.080.51.4(1
0.00.00.00.9(0.50
0.00.00.50.7(0.52
0.660.330.50.9(1
0.330.660.50.8(1
0.620.080.00.5(1
0.240.200.00.8(1
0.030.240.51.1(1
0.290.410.00.5(1
0.420.130.50.5(1
0.530.620.50.7(1
Atom (site) Oxid. B11, B22, B33, B12, B13, B23
Mo1(3k)1.75
Mo2(3k)1.75
Mo3(3k)1.75
Mo4(3j)1.75
Ti1(3j)1.75
Mo5(3j)1.75
Ti2(3j)1.75
Mo6(3k)1.75
Ti3(3k)1.75
Mo7(3j)1.75
Ti4(3j)1.75
Mo8(3k)1.75
Ti5(3k)1.75
Mo9(3j)1.75
Ti6(3j)1.75
Mo10(3j)1.75
Ti7(3j)1.75
Mo11(3j)1.75
Ti8(3j)1.75
Ti9(3k)1.75
P1(1a)-3
P2(1b)-3
P3(1f)-3
P4(1d)-3
P5(3j)-3
P6(3j)-3
P7(3k)-3
P8(3j)-3
P9(3k)-3
P10(3k)-3
0.721.020.450.3900
0.470.670.460.3500
1.030.770.550.6300
0.300.820.810.2800
0.300.820.810.2800
0.990.870.400.5600
0.990.870.400.5600
0.690.720.960.5800
0.690.720.960.5800
0.610.650.580.1900
0.610.650.580.1900
0.621.060.760.5900
0.621.060.760.5900
1.1(0.7(0.6(0.4600
1.1(0.7(0.6(0.4600
0.421.200.300.3900
0.421.200.300.3900
0.421.200.300.3900
0.421.200.300.3900
3.8(1.3(0.1(1.9(00
0.9(0.9(0.9(000
0.7(0.7(0.7(000
1.0(1.0(0.8(0.5(00
1.0(1.0(0.4(0.5(00
0.9(0.4(0.2(0.2(00
0.3(1.0(1.0(0.4(00
1.2(0.5(0.9(-0.100
0.0(0.8(0.6(0.1(00
0.7(0.5(0.4(0.4(00
1.2(1.2(0.1(0.8(00

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