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Materials Data on DyI6 by Materials Project

DyI4(I)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and two DyI4 clusters. In each DyI4 cluster, Dy is bonded in a square co-planar geometry to four equivalent I atoms. All Dy–I bond lengths are 2.90 Å. I is bonded in a single-bond geometry to one Dy atom.

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Materials Data on K5(DyI4)3 by Materials Project

K5(DyI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.56–3.69 Å. In the second K site, K is bonded to six equivalent I atoms to form distorted KI6 pentagonal pyramids that share corners with six equivalent DyI6 octahedra and faces with two equivalent KI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 70°. All K–I bond lengths are 3.64 Å. Dy is bonded to six I atoms to form DyI6 octahedra that share corners with four equivalent KI6 pentagonal pyramids and edges with two equivalent DyI6 octahedra. There are a spread of Dy–I bond distances ranging from 3.08–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Dy atoms. In the second I site, I is bonded to four K and one Dy atom to form a mixture of distorted corner and edge-sharing IK4Dy trigonal bipyramids. In the third I site, I is bonded in a 3-coordinate geometry to one K and two equivalent Dy atoms.

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Materials Data on Rb5(DyI4)3 by Materials Project

Rb5(DyI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to six equivalent I atoms to form distorted RbI6 pentagonal pyramids that share corners with six equivalent DyI6 octahedra and faces with two equivalent RbI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 69°. All Rb–I bond lengths are 3.76 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of Rb–I bond distances ranging from 3.68–3.93 Å. Dy is bonded to six I atoms to form DyI6 octahedra that share corners with four equivalent RbI6 pentagonal pyramids and edges with two equivalent DyI6 octahedra. There are a spread of Dy–I bond distances ranging from 3.09–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded to two equivalent Rb and two equivalent Dy atoms to form distorted corner-sharing IRb2Dy2 trigonal pyramids. In the second I site, I is bonded in a 3-coordinate geometry to one Rb and two equivalent Dy atoms. In the third I site, I is bonded in a 5-coordinate geometry to four Rb and one Dy atom.

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Materials Data on CsDyI3 by Materials Project

CsDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.42 Å. Dy is bonded to six I atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. All Dy–I bond lengths are 3.06 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two equivalent Dy atoms. In the second I site, I is bonded to three equivalent Cs and two equivalent Dy atoms to form a mixture of distorted edge and corner-sharing ICs3Dy2 square pyramids.

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Materials Data on DyI3 by Materials Project

DyI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two DyI3 ribbons oriented in the (0, 0, 1) direction. Dy3+ is bonded to six equivalent I1- atoms to form distorted face-sharing DyI6 pentagonal pyramids. All Dy–I bond lengths are 3.05 Å. I1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.

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Materials Data on RbDyI3 by Materials Project

RbDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.71–4.14 Å. Dy is bonded to six I atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are two shorter (3.08 Å) and four longer (3.09 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

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Materials Data on Dy5RuI7 by Materials Project

Dy5RuI7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Ru and three equivalent I atoms to form edge-sharing DyRu3I3 octahedra. All Dy–Ru bond lengths are 2.80 Å. All Dy–I bond lengths are 3.30 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Dy–Ru bond length is 2.68 Å. There are a spread of Dy–I bond distances ranging from 3.15–3.48 Å. In the third Dy site, Dy is bonded to six I atoms to form edge-sharing DyI6 octahedra. There are three shorter (3.07 Å) and three longer (3.11 Å) Dy–I bond lengths. Ru is bonded to six Dy atoms to form edge-sharing RuDy6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Dy atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Dy atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Dy atoms.

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Materials Data on KDyI3 by Materials Project

KDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight I atoms. There are six shorter (3.60 Å) and two longer (4.03 Å) K–I bond lengths. Dy is bonded to six I atoms to form a mixture of corner and edge-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.11 Å) and two longer (3.13 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second I site, I is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing IK2Dy2 tetrahedra.

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Materials Data on RbDyI3 by Materials Project

RbDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are six shorter (3.74 Å) and two longer (4.03 Å) Rb–I bond lengths. Dy is bonded to six I atoms to form a mixture of edge and corner-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.11 Å) and two longer (3.12 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Dy atoms.

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