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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmAsO4 by Materials Project

SmAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Sm–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAsO4 by Materials Project

SmAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.48 Å) Sm–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2As4O9 by Materials Project

Sm2As4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.87 Å. In the second 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 2.36–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.88 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.90 Å. In the fourth As3+ site, As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one As3+ atom. In the fifth O2- site, O2- is bonded to three Sm3+ and one As3+ atom to form distorted edge-sharing OSm3As tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2As2O5 by Materials Project

Sm2As2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.24 Å) and one longer (2.40 Å) Sm–O bond lengths. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All As–O bond lengths are 2.28 Å. In the second As2+ site, As2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All As–O bond lengths are 2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent As2+ atoms to form a mixture of corner and edge-sharing OSm2As2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sm3+ and four equivalent As2+ atoms.

36 MATERIALS SCIENCE↗