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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2IO2 by Materials Project

Sm2O2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 3-coordinate geometry to three O2- and three equivalent I1- atoms. There are one shorter (2.23 Å) and two longer (2.28 Å) Sm–O bond lengths. There are one shorter (3.38 Å) and two longer (3.55 Å) Sm–I bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.42 Å. Both Sm–I bond lengths are 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five Sm+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4I6O by Materials Project

Sm4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sm–O bond length is 2.26 Å. There are a spread of Sm–I bond distances ranging from 3.24–3.55 Å. In the second Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and nine I1- atoms. The Sm–O bond length is 2.41 Å. There are a spread of Sm–I bond distances ranging from 3.44–3.97 Å. O2- is bonded in a trigonal pyramidal geometry to four Sm2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Sm2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmIO by Materials Project

SmOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SmOI sheet oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Sm–O bond lengths are 2.32 Å. All Sm–I bond lengths are 3.45 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmIO by Materials Project

SmOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SmOI sheets oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.33 Å) and three longer (2.39 Å) Sm–O bond lengths. All Sm–I bond lengths are 3.21 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗