Communications Materials

Table 1 Structural parameters in LaPt₂Si₂ summary of the space groups, unit cell parameters, atomic coordinates and sites, anisotropic Debye waller factors and reliability R-factors of the refinement for LaPt₂Si₂ in the three temperature regimes T > T1, T3 < T < T2 and T < T3.

From: Multiple unconventional charge density wave transitions in LaPt₂Si₂ superconductor clarified with high-energy X-ray diffraction

T < T3	T = 24 K	SG: P4/nmm		a = b = 4.2727 (Å),	c = 9.7987 (Å),	α = β = γ = 90^∘
	x	y	z	Occ	Site, symm	U₁₁	U₂₂	U₃₃
Pt1	0.75000	0.75000	0.62009 (4)	1	2c, 4mm	0.00150 (8)	0.00150 (8)	0.00815 (8)
Pt2	0.75000	0.25000	1.00000	1	2a, −4m2	0.0189 (2)	0.0189 (2)	0.0045 (2)
La	−0.25000	0.75000	0.25613 (6)	1	2c, 4mm	0.0022 (1)	0.0022 (1)	0.0069 (2)
Si1	0.75000	0.75000	0.8707 (5)	1	2c, 4mm	0.0113 (11)	0.0113 (11)	0.010 (2)
Si2	0.25000	0.75000	0.50000	1	2b, −4m2	0.0027 (7)	0.0027 (7)	0.0092 (14)
R1 (%)				4.9

T3 < T < T2	T = 102 K	SG: Pmmn		a = 4.2981 (Å),	b = 4.3021 (Å),	c = 9.876 (Å),	α = β = γ = 90^∘
–	x	y	z	Occ	Site, symm	U₁₁	U₂₂	U₃₃
Pt1	0.75000	0.75000	0.62006 (3)	0.5	2a, mm2	0.00544 (7)	0.00266 (10)	0.00675 (11)
Pt2	0.75000	0.25000	1.00010 (3)	0.5	2b, mm2	0.01173 (12)	0.02006 (18)	0.00612 (13)
La	−0.25000	0.75000	0.25608 (4)	0.5	2a, mm2	0.00576 (10)	0.00309 (14)	0.00658 (14)
Si1	0.75000	0.75000	0.8703 (3)	0.5	2a, mm2	0.0102 (9)	0.0117 (11)	0.0084 (9)
Si2	0.25000	0.75000	0.5001 (2)	0.5	2b, mm2	0.0053 (7)	0.0039 (8)	0.0083 (9)
R1 (%)				3.69

T > T1	T = 300 K	SG: P4/nmm		a = b = 4.2793 (Å),	c = 9.8119 (Å),	α = β = γ = 90^∘
	x	y	z	Occ	Site, symm	U₁₁	U₂₂	U₃₃
Pt1	0.75000	0.75000	0.61995 (3)	1	2c, 4mm	0.00449 (8)	0.00449 (8)	0.0086 (2)
Pt2	0.75000	0.25000	1.00000	1	2a, −4m2	0.01443 (1)	0.01443 (1)	0.00871 (2)
La	−0.25000	0.75000	0.25568 (5)	1	2c, 4mm	0.0051 (1)	0.0051 (1)	0.0083 (2)
Si1	0.75000	0.75000	0.8706 (3)	1	2c, 4mm	0.0095 (7)	0.0095 (7)	0.011 (1)
Si2	0.25000	0.75000	0.50000	1	2b, −4m2	0.0061 (5)	0.0061 (5)	0.009 (1)
R1 (%)				4.3

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