Table 1 Crystal data and structure refinement for orthorhombic and tetragonal La3Ni2O7-δ at ambient pressure

From: Spin density wave rather than tetragonal structure is prerequisite for superconductivity in La3Ni2O7-δ

Identification code

La3Ni2O7-OP

La3Ni2O7-TP

Empirical formula

La3Ni2O6.93

La3Ni2O6.96

Formula weight

645.07

645.43

Temperature/K

299.6 (3)

301.70 (10)

Crystal system

orthorhombic

tetragonal

Space group

Amam

I4/mmm

a/Å

5.3908 (2)

3.8542 (2)

b/Å

5.4479 (2)

3.8542 (2)

c/Å

20.5353 (7)

20.2302 (18)

α/°

90

90

β/°

90

90

γ/°

90

90

Volume/Å3

603.09 (4)

300.52 (4)

Z

4

2

ρcalc g/cm3

7.104

7.133

μ/mm−1

167.489

168.076

F (000)

1130.0

565.0

Crystal size/mm3

0.12 × 0.06 × 0.03

0.1 × 0.06 × 0.05

Radiation

Cu Kα (λ = 1.54184)

Cu Kα (λ = 1.54184)

2Θ range for data collection/°

8.612–156.138

8.742–153.538

Index ranges

−6 ≤ h ≤ 6, −3 ≤ k ≤ 6, −25 ≤ l ≤ 25

−4 ≤ h ≤ 3, −4 ≤ k ≤ 4, −22 ≤ l ≤ 25

Reflections collected

3006

1341

Independent reflections

373 [Rint = 0.0630, Rsigma = 0.0299]

128 [Rint = 0.0959, Rsigma = 0.0416]

Data/restraints/parameters

373/0/31

128/0/17

Goodness-of-fit on F2

1.138

1.161

Final R indexes[I > = 2σ(I)]

R1 = 0.0374, wR2 = 0.1105

R1 = 0.0677, wR2 = 0.1733

Final R indexes [all data]

R1 = 0.0379, wR2 = 0.1110

R1 = 0.0678, wR2 = 0.1734

Largest diff. peak/hole/ e Å−3

1.97/−2.17

4.51/−5.35

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