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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KDy2Cl7 by Materials Project

KDy2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.27–3.78 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.74 Å. In the second Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.78 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Dy3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Dy3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Dy3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Dy3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2DyCl5 by Materials Project

K2DyCl5 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 3.17–3.44 Å. Dy3+ is bonded to seven Cl1- atoms to form distorted edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.70–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Dy3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Dy trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Dy3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Dy trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3DyCl6 by Materials Project

K3DyCl6 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 DyCl6 octahedra. All K–Cl bond lengths are 3.97 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 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 Dy–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to five K1+ and one Dy3+ atom.

36 MATERIALS SCIENCE↗