Table 1 Crystal data and structure refinement for La4Ni3O10

From: Absence of superconductivity and density-wave transition in ambient-pressure tetragonal La4Ni3O10

Structure-code

I4/mmm-AP

P21/a-AP

I4/mmm-HP

Empirical formula

La4Ni3O10

La4Ni3O10

La4Ni3O10

Formula weight

891.77

891.77

891.77

Temperature/K

301.15

301.15

301.15

Crystal system

tetragonal

monoclinic

tetragonal

Space group

I4/mmm

P21/a

I4/mmm

a/Å

3.8432(2)

14.2278(7)

3.73(1)

b/Å

3.8432(2)

5.4655(3)

3.73(1)

c/Å

27.942(3)

5.4184(3)

27.2(1)

α/°

90

90

90

β/°

90

100.841(5)

90

γ/°

90

90

90

Volume/Å3

412.70(6)

413.83(4)

378.4

Z

2

2

2

ρcalc g/cm3

7.176

7.157

 

μ/mm−1

164.05

163.605

 

F (000)

784

784

 

Crystal size/mm3

0.121 × 0.094 × 0.01

0.11 × 0.08 × 0.03

 

Radiation/Å

Cu-Kα (λ = 1.54184)

Cu-Kα (λ = 1.54184)

 

2Θ range for data collection/°

12.672 to 148.382

12.67 to 157.396

 

Index ranges

−4 ≤ h ≤ 4, −4 ≤ k ≤ 4, −29 ≤ l ≤ 34

−18 ≤ h ≤ 16, −6 ≤ k ≤ 6, −6 ≤ l ≤ 6

 

Reflections collected

2110

4920

 

Independent reflections

171 [Rint = 0.0694, Rsigma = 0.0216]

887 [Rint = 0.0477, Rsigma = 0.0335]

 

Data/restraints /parameters

171/0/20

887/0/73

 

Goodness-of-fit on F2

1.329

1.166

 

Final R indexes [I > = 2σ(I)]

R1 = 0.0492, wR2 = 0.1326

R1 = 0.0454, wR2 = 0.1423

 

Final R indexes [all data]

R1 = 0.0492, wR2 = 0.1326

R1 = 0.0475, wR2 = 0.1440

 

Largest diff. peak/hole/e Å−3

2.01/−2.83

1.74/−2.93

 

Site label

La1

(0,0,0.4318)

(0.3644,0.4997,0.4320)

(0,0,0.4320)

La2

(0.5,0.5,0.1988)

(0.1030,0.5047,0.3013)

(0,0,0.2020)

Ni1

(0.5,0.5,0.5)

(0.5,0.5,0)

(0.5,0.5,0.5)

Ni2

(0.5,0.5,0.3606)

(0.2225,0.0014,0.3610)

(0.5,0.5,0.3580)

O1

(0.5,0,0.5)

(0.6353,0.5398,0.0705)

(0.5,0,0.5)

O2

(0,0.5,0.3607)

(0.2283,0.7498,0.1139)

(0,0.5,0.3630)

O3

(0.5,0.5,0.2841)

(0.2155,0.2497,0.6081)

(0.5,0.5,0.2810)

O4

(0.5,0.5,0.4321)

(0.0706,0.9779,0.2829)

(0.5,0.5,0.4320)

O5

 

(0.5107,0.2510,0.2550)

 
  1. The structure code I4/mmm-AP, P21/a-AP and I4/mmm-HP represents the diffraction data for tetragonal phase at ambient pressure, monoclinic phase at ambient pressure and tetragonal phase at 19.5 GPa, respectively. The diffraction data at 19.5 GPa is collected from powder XRD and the others are collected from SC-XRD16. The site O5 only exists in the monoclinic phase, which merges together with site O2 in the tetragonal phase.
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