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Results for “Cl-Ho-K”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2HoCl5 by Materials Project

K2HoCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.44 Å. Ho3+ is bonded to seven Cl1- atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.67–2.76 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ho3+ atom to form distorted corner-sharing ClK4Ho trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3HoCl6 by Materials Project

K3HoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.86 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.64 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.61 Å) and two longer (2.66 Å) Ho–Cl bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.60 Å) and two longer (2.65 Å) Ho–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3HoCl6 by Materials Project

K3HoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All K–Cl bond lengths are 3.95 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to five K1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo2Cl7 by Materials Project

KHo2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.78 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.69–2.78 Å. In the second Ho3+ site, Ho3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.68–2.73 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Ho3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Ho3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ho3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Ho3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Ho3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Ho3+ atoms.

36 MATERIALS SCIENCE↗