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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm3Si2ClO8 by Materials Project

Sm3Si2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Sm–O bond distances ranging from 2.30–2.71 Å. The Sm–Cl bond length is 2.99 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.40 Å) and two longer (2.57 Å) Sm–O bond lengths. There are one shorter (2.85 Å) and one longer (2.97 Å) Sm–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Si2Cl5O6 by Materials Project

Sm3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to two O2- and five Cl1- atoms to form distorted SmCl5O2 pentagonal bipyramids that share corners with four equivalent SmCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SmCl2O6 hexagonal bipyramid, and edges with two equivalent SmCl5O2 pentagonal bipyramids. Both Sm–O bond lengths are 2.29 Å. There are a spread of Sm–Cl bond distances ranging from 2.73–2.92 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted SmCl2O6 hexagonal bipyramids that share corners with four equivalent SmCl2O6 hexagonal bipyramids, edges with two equivalent SmCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.41–2.90 Å. Both Sm–Cl bond lengths are 2.75 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SmCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent SmCl2O6 hexagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sm3+ and two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗