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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmCO4 by Materials Project

SmCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.55 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.59 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.59 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the fourteenth O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCO4 by Materials Project

SmCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.66 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.64 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.59 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Sm and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Sm and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCO4 by Materials Project

SmCO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.75 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Sm atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Sm and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Co2 by Materials Project

Co2Sm5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Co atoms. There are a spread of Sm–Co bond distances ranging from 2.76–3.22 Å. In the second Sm site, Sm is bonded to four equivalent Co atoms to form distorted edge-sharing SmCo4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.93 Å) Sm–Co bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Sm–Co bond lengths. Co is bonded in a 7-coordinate geometry to seven Sm atoms.

36 MATERIALS SCIENCE↗