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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAsSe2 by Materials Project

KAsSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.76 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted corner-sharing KSe6 pentagonal pyramids. There are a spread of K–Se bond distances ranging from 3.49–3.66 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.76 Å. In the fourth K1+ site, K1+ is bonded to six Se2- atoms to form distorted corner-sharing KSe6 pentagonal pyramids. There are a spread of K–Se bond distances ranging from 3.49–3.66 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.49 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.49 Å) As–Se bond lengths. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two As3+ atoms. In the third Se2- site, Se2- is bonded to four K1+ and one As3+ atom to form distorted SeK4As square pyramids that share corners with five SeK4As square pyramids and edges with three SeK3As2 square pyramids. In the fourth Se2- site, Se2- is bonded to three K1+ and two As3+ atoms to form a mixture of distorted corner and edge-sharing SeK3As2 square pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one As3+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two As3+ atoms. In the seventh Se2- site, Se2- is bonded to four K1+ and one As3+ atom to form distorted SeK4As square pyramids that share corners with five SeK4As square pyramids and edges with three SeK3As2 square pyramids. In the eighth Se2- site, Se2- is bonded to three K1+ and two As3+ atoms to form a mixture of distorted corner and edge-sharing SeK3As2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AsSe3 by Materials Project

K3AsSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are three shorter (3.30 Å) and three longer (3.47 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.33 Å) and three longer (3.42 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are three shorter (3.52 Å) and three longer (3.75 Å) K–Se bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. Se2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, face, and corner-sharing SeK6As pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AsSe4 by Materials Project

K3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.76 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.36 Å) and one longer (2.38 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second Se2- site, Se2- is bonded to five K1+ and one As5+ atom to form edge-sharing SeK5As octahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4As2Se5 by Materials Project

K4As2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of K–Se bond distances ranging from 3.30–3.55 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of K–Se bond distances ranging from 3.36–3.57 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of K–Se bond distances ranging from 3.38–3.42 Å. In the fourth K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of K–Se bond distances ranging from 3.31–3.81 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.38 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) As–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form SeK5As octahedra that share corners with six SeK5As octahedra, a cornercorner with one SeK4As trigonal bipyramid, edges with nine SeK5As octahedra, and an edgeedge with one SeK4As trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–96°. In the second Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form distorted SeK5As octahedra that share corners with six SeK5As octahedra, corners with two equivalent SeK4As trigonal bipyramids, edges with seven SeK5As octahedra, and edges with two equivalent SeK4As trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–96°. In the third Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form distorted SeK5As octahedra that share corners with six SeK5As octahedra, corners with two equivalent SeK4As trigonal bipyramids, and edges with nine SeK5As octahedra. The corner-sharing octahedra tilt angles range from 9–97°. In the fourth Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form distorted SeK5As octahedra that share corners with six SeK5As octahedra, a cornercorner with one SeK4As trigonal bipyramid, edges with seven SeK5As octahedra, and edges with three equivalent SeK4As trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–97°. In the fifth Se2- site, Se2- is bonded to four K1+ and one As3+ atom to form distorted SeK4As trigonal bipyramids that share corners with six SeK5As octahedra, corners with four equivalent SeK4As trigonal bipyramids, and edges with six SeK5As octahedra. The corner-sharing octahedra tilt angles range from 10–99°.

36 MATERIALS SCIENCE↗