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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2In12Se19 by Materials Project

K2In12Se19 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 in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.51 Å) and three longer (3.60 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are three shorter (3.36 Å) and three longer (3.77 Å) K–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.75 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.58–2.74 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.69 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded to one K1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeKIn3 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInSe2 by Materials Project

KInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 3.33–3.51 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 3.40–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9InSe7 by Materials Project

K9InSe7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded to four Se+1.71- atoms to form KSe4 tetrahedra that share a cornercorner with one KSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and an edgeedge with one KSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.22–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.92 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.81 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.49 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.68 Å. In the ninth K1+ site, K1+ is bonded to six Se+1.71- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, a cornercorner with one KSe4 tetrahedra, and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–Se bond distances ranging from 3.33–3.55 Å. In3+ is bonded to four Se+1.71- atoms to form InSe4 tetrahedra that share corners with two equivalent KSe6 octahedra and corners with three equivalent KSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the third Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12In2Se9 by Materials Project

K12In2Se9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–4.00 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 3.39–3.98 Å. In the third K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three KSe6 octahedra, a cornercorner with one KSe5 square pyramid, a cornercorner with one InSe4 tetrahedra, corners with three equivalent KSe5 trigonal bipyramids, an edgeedge with one KSe6 octahedra, edges with two InSe4 tetrahedra, a faceface with one KSe5 square pyramid, and a faceface with one KSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of K–Se bond distances ranging from 3.30–3.43 Å. In the fourth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share a cornercorner with one KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with four InSe4 tetrahedra, corners with two equivalent KSe5 trigonal bipyramids, an edgeedge with one KSe5 square pyramid, an edgeedge with one KSe5 trigonal bipyramid, faces with two KSe6 octahedra, and a faceface with one KSe5 square pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.15–3.60 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.19–4.03 Å. In the sixth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with two equivalent KSe5 trigonal bipyramids, edges with two KSe6 octahedra, an edgeedge with one KSe5 square pyramid, edges with two InSe4 tetrahedra, an edgeedge with one KSe5 trigonal bipyramid, and a faceface with one KSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.29–3.48 Å. In the seventh K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with two equivalent InSe4 tetrahedra, a cornercorner with one KSe5 trigonal bipyramid, an edgeedge with one KSe5 square pyramid, an edgeedge with one KSe5 trigonal bipyramid, a faceface with one KSe6 octahedra, a faceface with one InSe4 tetrahedra, and faces with two KSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Se bond distances ranging from 3.46–3.60 Å. In the eighth K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with five InSe4 tetrahedra, a cornercorner with one KSe5 trigonal bipyramid, an edgeedge with one KSe5 trigonal bipyramid, a faceface with one KSe6 octahedra, and a faceface with one KSe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Se bond distances ranging from 3.30–3.88 Å. In the ninth 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 3.24–3.90 Å. In the tenth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with five KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with two KSe5 trigonal bipyramids, edges with two InSe4 tetrahedra, edges with two KSe5 trigonal bipyramids, and a faceface with one KSe5 square pyramid. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of K–Se bond distances ranging from 3.40–3.78 Å. In the eleventh K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.55 Å. In the twelfth 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 3.28–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, a cornercorner with one KSe5 trigonal bipyramid, edges with two KSe5 square pyramids, an edgeedge with one KSe5 trigonal bipyramid, and a faceface with one KSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of In–Se bond distances ranging from 2.62–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with three equivalent KSe5 trigonal bipyramids, edges with two KSe5 square pyramids, and an edgeedge with one KSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–70°. There are a spread of In–Se bond distances ranging from 2.62–2.67 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to seven K1+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the eighth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to eight K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In12Se19 by Materials Project

K2In12Se19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.44 Å) and three longer (3.60 Å) K–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with four equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the second In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent InSe4 tetrahedra, corners with three equivalent InSe5 trigonal bipyramids, and edges with three equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.60–3.24 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted octahedral geometry to six equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInSe2 by Materials Project

KInSe2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form distorted KSe4 trigonal pyramids that share corners with eight equivalent InSe4 tetrahedra and corners with four equivalent KSe4 trigonal pyramids. All K–Se bond lengths are 3.29 Å. In3+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent KSe4 trigonal pyramids. All In–Se bond lengths are 2.63 Å. Se2- is bonded to two equivalent K1+ and two equivalent In3+ atoms to form distorted corner-sharing SeK2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗