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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Ge2O7 by Materials Project

Sm2Ge2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent SmO6 pentagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.32–2.39 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent SmO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge2O7 by Materials Project

Sm2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.69 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.47 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.90 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.88 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Sm3+ and one Ge4+ atom to form distorted edge-sharing OSm3Ge tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge2O7 by Materials Project

Sm2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent SmO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.29–2.62 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent SmO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge2O7 by Materials Project

Sm2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.20 Å) and six longer (2.53 Å) Sm–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ge–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGeO3 by Materials Project

SmGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm2+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Sm–O bond lengths are 2.79 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sm2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(GeO5)3 by Materials Project

Sm4(GeO5)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight O atoms to form distorted SmO8 pentagonal bipyramids that share corners with two equivalent GeO4 tetrahedra and edges with three equivalent SmO8 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.88 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.91 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent SmO8 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.76 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ge–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Sm and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sm and one Ge atom. In the third O site, O is bonded to two equivalent Sm and two equivalent Ge atoms to form distorted corner-sharing OSm2Ge2 tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sm atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Sm atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Sm atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Sm and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3GeO8 by Materials Project

Sm3GeO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.51 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.45 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.82–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sm and one Ge atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the third O site, O is bonded to three Sm and one Ge atom to form a mixture of edge and corner-sharing OSm3Ge tetrahedra. In the fourth O site, O is bonded to three Sm and one Ge atom to form a mixture of distorted edge and corner-sharing OSm3Ge tetrahedra. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms.

36 MATERIALS SCIENCE↗