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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSn2 by Materials Project

KSn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four equivalent K and twelve Sn atoms. There are a spread of K–K bond distances ranging from 3.63–4.08 Å. There are a spread of K–Sn bond distances ranging from 3.65–3.92 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of edge, corner, and face-sharing SnK6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.16 Å. In the second Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of distorted edge, corner, and face-sharing SnK6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.27–3.42 Å. In the third Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of distorted edge, corner, and face-sharing SnK6Sn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSn2(PO4)3 by Materials Project

KSn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent SnO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six shorter (2.74 Å) and six longer (3.33 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.90 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent KO12 cuboctahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.07 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one KO12 cuboctahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn4+, and one P5+ atom.

36 MATERIALS SCIENCE↗