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. 2020 Mar 24;5(15):8766–8776. doi: 10.1021/acsomega.0c00138

Table 1. Summary of the Phase Data, Crystal Lattice Parameters, and Theoretical Band Gaps of 12 RMnO3 Compounds.

formula origin code crystal system space group cell parameters (Å) band gap (eV)a
YMnO3 ICSD 73361 hexagonal P63/mmc (194) a = 3.6100, c = 11.3900 0
LaMnO3 ICSD 51653 orthorhombic Pbnm (62) a = 5.5006(5), b = 7.7744(8), c = 5.5253(7) 0
CeMnO3 ref (39)b orthorhombic Pbnm (62) a = 5.537, b = 5.557, c = 7.812 0
PrMnO3 COD 27962 orthorhombic Pbnm (62) a = 5.5450, b = 5.7870, c = 7.5750 0
NdMnO3 ICSD 53214 orthorhombic Pbnm (62) a = 5.4168(5), b = 5.8518(5), c = 7.5479(7) 0
SmMnO3 ICSD 57391 orthorhombic Pbnm (62) a = 5.369(1), b = 5.866(1), c = 7.484(1) 0
GdMnO3 ICSD 57393 orthorhombic Pbnm (62) a = 5.3160(1), b = 5.8686(1), c = 7.4252(1) 0.24/0
TbMnO3 ICSD 57394 orthorhombic Pbnm (62) a = 5.301(1), b = 5.847(1), c = 7.401(1) 0.39
DyMnO3 PDF 25-0330 orthorhombic Pbnm (62) a = 5.272, b = 5.795, c = 7.38 0.4/0
HoMnO3 ICSD 92838 hexagonal P63cm (185) a = 6.1413(1), c = 11.4122(3) 0.41/0
ErMnO3 ICSD 80583 hexagonal P63cm (185) a = 6.1121(5), c = 11.4200(14) 0.41
YbMnO3 ICSD 60749 hexagonal P63cm (185) a = 6.073(1), c = 11.349(3) 0.82/0
a

The band gaps of RMnO3 compounds were retrieved from the database of Citrine Informatics.38

b

Cell parameters of CeMnO3 were obtained from ref (39).