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00-023-0677 Nov 30, 2018 12:45 PM (Cristian-Radiometria)

Status Primary Quality Mark: Star Environment: Ambient Temp: 298.0 K Phase: Form II.
Chemical Formula: Sn S2 Empirical Formula: S2 Sn Weight %: S35.08 Sn64.92 Atomic %: S66.67 Sn33.33
Compound Name: Tin Sulfide Mineral Name: Berndtite-2T, syn Entry Date: 09/01/1973

Radiation: CuKα1 (1.5406 Å) Internal Standard: W Intensity: Diffractometer - Peak I/Ic: 4.6

Crystal System: Hexagonal SPGR: P-3m1 (164)


Author's Unit Cell [ a: 3.6486 Šc: 5.8992 ŠVolume: 68.01 ų Z: 1.00 MolVol: 68.01 c/a: 1.617 ]
Calculated Density: 4.464 g/cm³ Color: Dark yellow-brown SS/FOM: F(30) = 68.9(0.0136, 32)

Space Group: P-3m1 (164) Molecular Weight: 182.84 g/mol


Crystal Data [ a: 3.649 Å b: 3.649 Å c: 5.899 Å α: 90.00° β: 90.00° γ: 120.00° XtlCell Vol: 68.01 ų
XtlCell Z: 1.00 c/a: 1.617 a/b: 1.000 c/b: 1.617 ]
Reduced Cell [ a: 3.649 Å b: 3.649 Å c: 5.899 Å α: 90.00° β: 90.00° γ: 120.00° RedCell Vol: 68.01 ų ]

Atomic parameters are cross-referenced from PDF entry 04-004-8717


Space Group Symmetry Operators:
Seq Operator Seq Operator Seq Operator Seq Operator Seq Operator Seq Operator
1 x,y,z 3 -y,x-y,z 5 -x+y,-x,z 7 -y,-x,z 9 x,x-y,z 11 -x+y,y,z
2 -x,-y,-z 4 y,-x+y,-z 6 x-y,x,-z 8 y,x,-z 10 -x,-x+y,-z 12 x-y,-y,-z
Atomic Coordinates:
Atom Num Wyckoff Symmetry x y z SOF IDP AET
S 1 2d 3m. 0.33333 0.66666 0.25 1.0 3#a
Sn 2 1a -3m. 0.0 0.0 0.0 1.0 6-a
Crystal (Symmetry Allowed): Centrosymmetric AC Space Group: P-3m1 (164)
AC Unit Cell [ a: 3.6486 Å b: 3.6486 Å c: 5.899 Å α: 90° β: 90° γ: 120° ]

Subfiles: Common Phase, Forensic, Inorganic, Metal & Alloy, Mineral Related (Mineral, Synthetic), NBS Pattern
Mineral Classification: Brucite (group), chalcogenide (subgroup) Pearson Symbol: hP3.00
Prototype Structure [Formula Order]: Cd I2 Prototype Structure [Alpha Order]: Cd I2
LPF Prototype Structure [Formula Order]: Cd I2,hP3,164 LPF Prototype Structure [Alpha Order]: Cd I2,hP3,164
ANX: AX2

00-001-1010 (Deleted), 00-022-0950 (Deleted), 00-022-0951 (Alternate), 00-031-1399 (Deleted),


04-002-9911 (Alternate), 04-003-1276 (Alternate), 04-003-2356 (Alternate), 04-003-3082 (Alternate),
Cross-Ref PDF #'s: 04-003-3324 (Alternate), 04-003-3341 (Alternate), 04-003-4154 (Alternate), 04-003-4451 (Alternate),
04-003-4608 (Alternate), 04-004-1137 (Alternate), 04-004-4099 (Alternate), 04-004-4614 (Alternate),
04-004-6708 (Alternate), 04-004-8182 (Alternate), 04-004-8717 (Alternate), 04-005-6704 (Alternate),
04-008-0032 (Alternate), 04-008-8268 (Alternate)

References:
Type DOI Reference
Primary Reference Natl. Bur. Stand. (U. S. ) Monogr. 25 1971, 9, 57.
Crystal Structure Crystal Structure Source: LPF.

Additional Patterns: See PDF 01-083-1705. To replace 00-001-1010 and 00-022-0951 and validated by
calculated pattern 00-031-1399. ANX: AX2. General Comments: Moh (1969) found 3 additional reflections
in the pattern of this phase. Above 692 C, ''Sn S2'' converts to α form. See 00-021-1231 represents a
Database Comments: polytype with c doubled. Sample Preparation: The sample was prepared by heating ''N H4 Cl'', Sn
analgamated with Hg, and sulfur in excess until all the Hg was driven off. The remaining material was
recrystallized by sublimation within an almost closed tube. Temperature of Data Collection: 298 K. Unit Cell
Data Source: Powder Diffraction.

d-Spacings (39) - Sn S2 - 00-023-0677 (Stick, Fixed Slit Intensity) - Cu Kα1 1.54056 Å


2θ (°) d (Å) I h k l * 2θ (°) d (Å) I h k l *
15.02906 5.890000 100 0 0 1 62.96782 1.474900 4 0 0 4
28.19885 3.162000 30 1 0 0 67.15222 1.392800 5 2 0 2
30.26159 2.951000 5 0 0 2 70.33285 1.337400 6 1 1 3
32.12444 2.784000 55 1 0 1 77.44248 1.231400 2 2 0 3
41.88594 2.155000 25 1 0 2 80.33399 1.194200 2 2 1 0
46.12076 1.966500 5 0 0 3 81.51138 1.179900 1 0 0 5
49.96010 1.824000 30 1 1 0 82.30687 1.170500 5 2 1 1
52.45064 1.743100 20 1 1 1 84.38431 1.146900 7 1 1 4
54.96000 1.669300 8 1 0 3 88.19627 1.106900 5 2 1 2
58.35123 1.580100 4 2 0 0 88.38735 1.105000 5 1 0 5
59.50871 1.552100 4 1 1 2 91.23364 1.077800 <1 2 0 4
60.61909 1.526300 8 2 0 1 93.97959 1.053400 4 3 0 0
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00-023-0677 Nov 30, 2018 12:45 PM (Cristian-Radiometria)
2θ (°) d (Å) I h k l * 2θ (°) d (Å) I h k l *
95.94037 1.037000 2 3 0 1 117.39642 0.901500 2 2 2 1
97.97818 1.020800 3 2 1 3 123.07143 0.876200 1 3 1 0
102.03787 0.990900 2 1 1 5 124.22199 0.871500 <1 2 2 2
103.15359 0.983200 <1 0 0 6 125.38205 0.866900 2 3 1 1
109.12851 0.945400 1 2 0 5 127.97671 0.857100 3 3 0 4
110.32119 0.938500 1 1 0 6 132.98274 0.840000 3 3 1 2
112.11454 0.928500 2 3 0 3 133.20294 0.839300 3 2 1 5
115.23952 0.912100 2 2 2 0

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