ars.els-cdn.com · Web view2018-06-19 · Supplementary material. Table S1. Atomic parameters and...

Supplementary material Table S1. Atomic parameters and bond parameters for BaNbO 2 N and SrM 0.2 Nb 0.8 O 3x N x (M = Li, Na, Mg) determined from neutron Rietveld refinement. BaNbO 2 N BaLi 0.2 Nb 0.8 O 2.8 N 0.2 BaNa 0.2 Nb 0.8 O 2.8 N 0.2 BaMg 0.2 Nb 0.8 O 2.6 N 0.4 Ba (1a; 0, 0, 0) occ U iso (Å 2 ) Ba 1 0.0027(4) Ba 1 0.0071(4) Ba 1 0.0070(5) Ba 1 0.0070(4) M/Nb (1b; ½, ½, ½) occ U iso (Å 2 ) Nb 1 0.0091(3) Li 0.188(4) Nb 0.812 0.0074(4) Na 0.21(1) Nb 0.79 0.0065(4) Mg 0.192(4) Nb 0.808 0.0108(3) X (1c; ½, 0, ½) occ U iso (Å 2 ) O 0.70(1) N 0.30 0.0079(2) O 0.93(1) N 0.07 0.0110(2) O 0.92(1) N 0.08 0.0171(3) O 0.84(1) N 0.16 0.0076(2) NbX (Å) [6 ] 2.06192(2) 2.05774(2) 2.07288(3) 2.05986(2) NbXNb () [3 ] 180 180 180 180

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Transcript of ars.els-cdn.com · Web view2018-06-19 · Supplementary material. Table S1. Atomic parameters and...

Supplementary material

Table S1. Atomic parameters and bond parameters for BaNbO2N and SrM0.2Nb0.8O3xNx (M = Li, Na, Mg) determined from neutron Rietveld

refinement.

BaNbO2N BaLi0.2Nb0.8O2.8N0.2 BaNa0.2Nb0.8O2.8N0.2 BaMg0.2Nb0.8O2.6N0.4

Ba (1a; 0, 0, 0) occ

Uiso (Å2)

Ba1

0.0027(4)

Ba1

0.0071(4)

Ba1

0.0070(5)

Ba1

0.0070(4)

M/Nb (1b; ½, ½, ½) occ

Uiso (Å2)

Nb1

0.0091(3)

Li0.188(4)Nb0.812

0.0074(4)

Na0.21(1)Nb0.79

0.0065(4)

Mg0.192(4)Nb0.808

0.0108(3)

X (1c; ½, 0, ½) occ

Uiso (Å2)

O0.70(1)N0.30

0.0079(2)

O0.93(1)N0.07

0.0110(2)

O0.92(1)N0.08

0.0171(3)

O0.84(1)N0.16

0.0076(2)

NbX (Å) [6 ] 2.06192(2) 2.05774(2) 2.07288(3) 2.05986(2)

NbXNb () [3 ] 180 180 180 180

Page 2: ars.els-cdn.com · Web view2018-06-19 · Supplementary material. Table S1. Atomic parameters and bond parameters for BaNbO. 2 N and SrM 0.2 Nb 0.8 O. 3 x. N. x (M = Li, Na, Mg)

a: SrLi0.2Nb0.8O2.8N0.2

b: SrNa0.2Nb0.8O2.8N0.2

c: SrMg0.2Nb0.8O2.6N0.4

d: SrNbO2N

e: BaLi0.2Nb0.8O2.8N0.2 f: BaNa0.2Nb0.8O2.8N0.2g: BaMg0.2Nb0.8O2.6N0.4

h: BaNbO2N

i: SrLi0.2Ta0.8O2.8N0.2

j: SrNa0.2Ta0.8O2.8N0.2

k: SrMg0.2Ta0.8O2.6N0.4

l: SrTaO2N

m:BaLi0.2Ta0.8O2.8N0.2

n:BaNa0.2Ta0.8O2.8N0.2

o:BaLi0.2Ta0.8O2.8N0.2

p:BaTaO2N

Fig. S1. Photographs of simple and complex perovskite oxynitrides.

Page 3: ars.els-cdn.com · Web view2018-06-19 · Supplementary material. Table S1. Atomic parameters and bond parameters for BaNbO. 2 N and SrM 0.2 Nb 0.8 O. 3 x. N. x (M = Li, Na, Mg)

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