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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Sm(PO4)2 by Materials Project

K3Sm(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.33 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and an edgeedge with one SmO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SmO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sm3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sm(AsS4)2 by Materials Project

K3Sm(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.61 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.86 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.12 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Sm3+, and one As5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Sm3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Sm3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sm by Materials Project

K3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Sm atoms to form distorted KK8Sm4 cuboctahedra that share corners with four equivalent SmK12 cuboctahedra, corners with fourteen equivalent KK8Sm4 cuboctahedra, edges with six equivalent SmK12 cuboctahedra, edges with twelve equivalent KK8Sm4 cuboctahedra, faces with four equivalent SmK12 cuboctahedra, and faces with sixteen equivalent KK8Sm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.20–4.45 Å. There are two shorter (4.32 Å) and two longer (4.33 Å) K–Sm bond lengths. Sm is bonded to twelve equivalent K atoms to form SmK12 cuboctahedra that share corners with six equivalent SmK12 cuboctahedra, corners with twelve equivalent KK8Sm4 cuboctahedra, edges with eighteen equivalent KK8Sm4 cuboctahedra, faces with eight equivalent SmK12 cuboctahedra, and faces with twelve equivalent KK8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗