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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3GeSe3 by Materials Project

K3GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.54 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of K–Se bond distances ranging from 3.29–3.54 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GeSe4 by Materials Project

K2GeSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.90 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.89 Å. Ge4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Ge–Se bond distances ranging from 2.30–2.48 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three K1+, one Ge4+, and one Se+1.50- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to three equivalent K1+, one Ge4+, and one Se+1.50- atom. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded to four K1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeK4Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ge2Se5 by Materials Project

K2Ge2Se5 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 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.74 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.90 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 3.33–3.92 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.41 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to four K1+ and one Ge4+ atom to form distorted SeK4Ge trigonal bipyramids that share corners with three equivalent SeK3Ge tetrahedra and edges with two equivalent SeK4Ge trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and one Ge4+ atom to form distorted corner-sharing SeK3Ge tetrahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4GeSe4 by Materials Project

K4GeSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six KSe6 octahedra, corners with three GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of K–Se bond distances ranging from 3.34–3.54 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (3.44 Å) and three longer (3.52 Å) K–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve equivalent KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–Se bond lengths are 2.39 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Ge–Se bond lengths are 2.40 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ge2Se5 by Materials Project

K2Ge2Se5 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 in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.93 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.73 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.98 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.29–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.42 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one Ge4+ atom to form distorted SeK4Ge trigonal bipyramids that share a cornercorner with one SeK3Ge2 square pyramid, corners with three equivalent SeK3Ge trigonal pyramids, edges with two equivalent SeK3Ge2 square pyramids, and an edgeedge with one SeK4Ge trigonal bipyramid. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded to three K1+ and one Ge4+ atom to form distorted SeK3Ge trigonal pyramids that share corners with three equivalent SeK4Ge trigonal bipyramids and an edgeedge with one SeK3Ge2 square pyramid. In the sixth Se2- site, Se2- is bonded to three K1+ and two Ge4+ atoms to form distorted SeK3Ge2 square pyramids that share a cornercorner with one SeK4Ge trigonal bipyramid, an edgeedge with one SeK3Ge2 square pyramid, edges with two equivalent SeK4Ge trigonal bipyramids, and an edgeedge with one SeK3Ge trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to three K1+ and two Ge4+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(GeSe2)2 by Materials Project

K(GeSe2)2 crystallizes in the monoclinic P2_1/c 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 3.38–3.95 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 3.37–3.98 Å. There are four inequivalent Ge+3.50+ sites. In the first Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.47 Å. In the second Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.47 Å. In the third Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.46 Å. In the fourth Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three K1+ and two Ge+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Ge+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Ge+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GeSe3 by Materials Project

K2GeSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with three equivalent KSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of K–Se bond distances ranging from 3.35–3.53 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.77 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, edges with two equivalent KSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–87°. There are a spread of Ge–Se bond distances ranging from 2.33–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeK5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the second Se2- site, Se2- is bonded to five K1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeK5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗