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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K5SnAs3 by Materials Project

K5SnAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra, corners with five KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one SnAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.33–3.40 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with three equivalent KAs4 tetrahedra, corners with five equivalent SnAs4 tetrahedra, and edges with two KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.56 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.43–3.92 Å. In the fourth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.65 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.58 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with eight KAs4 tetrahedra, an edgeedge with one KAs4 tetrahedra, and an edgeedge with one SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.67–2.77 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven K1+ and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn4+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Sn3As5 by Materials Project

K6Sn3As5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one SnAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, an edgeedge with one SnAs4 tetrahedra, and edges with three equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.39–3.67 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.53–3.77 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.73 Å. In the fourth K1+ site, K1+ is bonded in a square co-planar geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.46–3.64 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All K–As bond lengths are 3.59 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Sn–As bond lengths. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Sn–As bond lengths. In the third Sn3+ site, Sn3+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with two equivalent KAs5 trigonal bipyramids, an edgeedge with one SnAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.64 Å) and two longer (2.71 Å) Sn–As bond lengths. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six K1+ and two Sn3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six K1+ and two Sn3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn3+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn3+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to seven K1+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnAs by Materials Project

KSnAs is trigonal omega-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two KSnAs sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. All K–As bond lengths are 3.33 Å. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.76 Å. As3- is bonded to three equivalent K1+ and three equivalent Sn2+ atoms to form edge-sharing AsK3Sn3 octahedra.

36 MATERIALS SCIENCE↗