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DOE OSTI2020

Materials Data on Dy12C6I17 by Materials Project

Dy12(C2)3I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to four C+3.17- and four I1- atoms to form distorted DyC4I4 hexagonal bipyramids that share a cornercorner with one DyC4I4 hexagonal bipyramid, an edgeedge with one DyC4I4 hexagonal bipyramid, edges with four DyCI5 octahedra, and a faceface with one DyC2I4 octahedra. There are a spread of Dy–C bond distances ranging from 2.53–2.79 Å. There are a spread of Dy–I bond distances ranging from 3.05–3.69 Å. In the second Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to three C+3.17- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.26–2.59 Å. There are a spread of Dy–I bond distances ranging from 3.11–3.38 Å. In the third Dy3+ site, Dy3+ is bonded to one C+3.17- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyCI5 octahedra, edges with two equivalent DyC4I4 hexagonal bipyramids, and edges with two DyCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Dy–C bond length is 2.21 Å. There are a spread of Dy–I bond distances ranging from 3.04–3.33 Å. In the fourth Dy3+ site, Dy3+ is bonded to two C+3.17- and four I1- atoms to form distorted DyC2I4 octahedra that share a cornercorner with one DyCI5 octahedra, edges with two DyCI5 octahedra, and a faceface with one DyC4I4 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are one shorter (2.41 Å) and one longer (2.44 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.13 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.55–2.75 Å. There are a spread of Dy–I bond distances ranging from 3.20–3.25 Å. In the sixth Dy3+ site, Dy3+ is bonded to one C+3.17- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyCI5 octahedra, edges with two equivalent DyC4I4 hexagonal bipyramids, and an edgeedge with one DyC2I4 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. The Dy–C bond length is 2.19 Å. There are a spread of Dy–I bond distances ranging from 3.05–3.37 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.17- atom. The C–C bond length is 1.41 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.17- atom. The C–C bond length is 1.43 Å. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.17- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Dy3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the eighth I1- site, I1- is bonded in a distorted linear geometry to four Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.

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Materials Data on Dy2Sn5 by Materials Project

Dy2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.17–3.43 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.20–3.56 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.

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Materials Data on Dy5In3 by Materials Project

Dy5In3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six In atoms. There are a spread of Dy–In bond distances ranging from 3.22–3.47 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Dy and four equivalent In atoms. Both Dy–Dy bond lengths are 3.00 Å. All Dy–In bond lengths are 3.18 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to ten Dy atoms. In the second In site, In is bonded in a 10-coordinate geometry to eight equivalent Dy and two equivalent In atoms. Both In–In bond lengths are 3.00 Å.

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Materials Data on Dy3Al2 by Materials Project

Dy3Al2 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted square co-planar geometry to four Al atoms. All Dy–Al bond lengths are 3.30 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Dy–Al bond distances ranging from 3.07–3.22 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Dy–Al bond distances ranging from 3.10–3.12 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Dy and two Al atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Dy and two Al atoms. The Al–Al bond length is 2.76 Å.

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Materials Data on Dy3Ni2 by Materials Project

Dy3Ni2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Dy3Ni2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.80 Å) and two longer (2.88 Å) Dy–Ni bond lengths. In the second Dy site, Dy is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. There are two shorter (2.77 Å) and one longer (2.78 Å) Dy–Ni bond lengths. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Dy and one Ni atom. The Ni–Ni bond length is 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Dy and two Ni atoms. The Ni–Ni bond length is 2.66 Å.

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Materials Data on Dy3Fe2Si3 by Materials Project

Dy3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.15 Å. There are a spread of Dy–Si bond distances ranging from 2.94–3.25 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Dy–Fe bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 2.85–3.29 Å. Fe is bonded in a 10-coordinate geometry to six Dy and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.57 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Dy, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.87 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Dy and two equivalent Fe atoms.

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Materials Data on SmDy3 by Materials Project

Dy3Sm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Sm atoms to form DySm4Dy8 cuboctahedra that share corners with four equivalent SmDy12 cuboctahedra, corners with fourteen DySm4Dy8 cuboctahedra, edges with six equivalent SmDy12 cuboctahedra, edges with twelve DySm4Dy8 cuboctahedra, faces with four equivalent SmDy12 cuboctahedra, and faces with sixteen DySm4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.53–3.65 Å. There are two shorter (3.54 Å) and two longer (3.63 Å) Dy–Sm bond lengths. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Sm atoms to form DySm4Dy8 cuboctahedra that share corners with four equivalent SmDy12 cuboctahedra, corners with fourteen DySm4Dy8 cuboctahedra, edges with six equivalent SmDy12 cuboctahedra, edges with twelve equivalent DySm4Dy8 cuboctahedra, faces with four equivalent SmDy12 cuboctahedra, and faces with sixteen DySm4Dy8 cuboctahedra. There are two shorter (3.54 Å) and two longer (3.63 Å) Dy–Sm bond lengths. Sm is bonded to twelve Dy atoms to form SmDy12 cuboctahedra that share corners with six equivalent SmDy12 cuboctahedra, corners with twelve DySm4Dy8 cuboctahedra, edges with eighteen DySm4Dy8 cuboctahedra, faces with eight equivalent SmDy12 cuboctahedra, and faces with twelve DySm4Dy8 cuboctahedra.

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Materials Data on PmDy3 by Materials Project

Dy3Pm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eight equivalent PmDy12 cuboctahedra, edges with sixteen DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with fourteen DyPm4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Pm bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent DyPm4Dy8 cuboctahedra, corners with eight equivalent PmDy12 cuboctahedra, edges with twenty-four DyPm4Dy8 cuboctahedra, faces with six equivalent PmDy12 cuboctahedra, and faces with twelve DyPm4Dy8 cuboctahedra. All Dy–Pm bond lengths are 3.58 Å. Pm is bonded to twelve Dy atoms to form PmDy12 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with eight equivalent DyPm4Dy8 cuboctahedra, edges with eight equivalent PmDy12 cuboctahedra, edges with sixteen equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with fourteen DyPm4Dy8 cuboctahedra.

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Materials Data on SmDy3 by Materials Project

Dy3Sm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Sm atoms to form DySm4Dy8 cuboctahedra that share corners with twelve equivalent DySm4Dy8 cuboctahedra, edges with eight equivalent SmDy12 cuboctahedra, edges with sixteen DySm4Dy8 cuboctahedra, faces with four equivalent SmDy12 cuboctahedra, and faces with fourteen DySm4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.57 Å. All Dy–Sm bond lengths are 3.57 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Sm atoms to form DySm4Dy8 cuboctahedra that share corners with four equivalent DySm4Dy8 cuboctahedra, corners with eight equivalent SmDy12 cuboctahedra, edges with twenty-four DySm4Dy8 cuboctahedra, faces with six equivalent SmDy12 cuboctahedra, and faces with twelve DySm4Dy8 cuboctahedra. All Dy–Sm bond lengths are 3.57 Å. Sm is bonded to twelve Dy atoms to form SmDy12 cuboctahedra that share corners with four equivalent SmDy12 cuboctahedra, corners with eight equivalent DySm4Dy8 cuboctahedra, edges with eight equivalent SmDy12 cuboctahedra, edges with sixteen equivalent DySm4Dy8 cuboctahedra, faces with four equivalent SmDy12 cuboctahedra, and faces with fourteen DySm4Dy8 cuboctahedra.

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Materials Data on Dy3Y by Materials Project

Dy3Y is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Y atoms to form DyDy8Y4 cuboctahedra that share corners with twelve equivalent DyDy8Y4 cuboctahedra, edges with eight equivalent YDy12 cuboctahedra, edges with sixteen DyDy8Y4 cuboctahedra, faces with four equivalent YDy12 cuboctahedra, and faces with fourteen DyDy8Y4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Dy–Dy bond lengths. All Dy–Y bond lengths are 3.56 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Y atoms to form DyDy8Y4 cuboctahedra that share corners with four equivalent DyDy8Y4 cuboctahedra, corners with eight equivalent YDy12 cuboctahedra, edges with twenty-four DyDy8Y4 cuboctahedra, faces with six equivalent YDy12 cuboctahedra, and faces with twelve DyDy8Y4 cuboctahedra. All Dy–Y bond lengths are 3.55 Å. Y is bonded to twelve Dy atoms to form YDy12 cuboctahedra that share corners with four equivalent YDy12 cuboctahedra, corners with eight equivalent DyDy8Y4 cuboctahedra, edges with eight equivalent YDy12 cuboctahedra, edges with sixteen equivalent DyDy8Y4 cuboctahedra, faces with four equivalent YDy12 cuboctahedra, and faces with fourteen DyDy8Y4 cuboctahedra.

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Materials Data on CeDy3 by Materials Project

Dy3Ce crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Ce atoms to form DyCe4Dy8 cuboctahedra that share corners with twelve equivalent DyCe4Dy8 cuboctahedra, edges with eight equivalent CeDy12 cuboctahedra, edges with sixteen DyCe4Dy8 cuboctahedra, faces with four equivalent CeDy12 cuboctahedra, and faces with fourteen DyCe4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.53 Å. All Dy–Ce bond lengths are 3.53 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Ce atoms to form DyCe4Dy8 cuboctahedra that share corners with four equivalent DyCe4Dy8 cuboctahedra, corners with eight equivalent CeDy12 cuboctahedra, edges with twenty-four DyCe4Dy8 cuboctahedra, faces with six equivalent CeDy12 cuboctahedra, and faces with twelve DyCe4Dy8 cuboctahedra. All Dy–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Dy atoms to form CeDy12 cuboctahedra that share corners with four equivalent CeDy12 cuboctahedra, corners with eight equivalent DyCe4Dy8 cuboctahedra, edges with eight equivalent CeDy12 cuboctahedra, edges with sixteen equivalent DyCe4Dy8 cuboctahedra, faces with four equivalent CeDy12 cuboctahedra, and faces with fourteen DyCe4Dy8 cuboctahedra.

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Materials Data on Dy3AlNi8 by Materials Project

Dy3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.84 Å) and three longer (3.08 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 3.01 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.92 Å) and twelve longer (3.22 Å) Dy–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Dy, six Ni, and one Al atom to form distorted NiDy5AlNi6 cuboctahedra that share corners with two equivalent AlDy6Ni6 cuboctahedra, corners with fifteen equivalent NiDy5AlNi6 cuboctahedra, edges with eight equivalent NiDy5AlNi6 cuboctahedra, faces with three equivalent AlDy6Ni6 cuboctahedra, and faces with eleven equivalent NiDy5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.57 Å. The Ni–Al bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. Al is bonded to six equivalent Dy and six equivalent Ni atoms to form distorted AlDy6Ni6 cuboctahedra that share corners with twelve equivalent NiDy5AlNi6 cuboctahedra, edges with six equivalent AlDy6Ni6 cuboctahedra, and faces with eighteen equivalent NiDy5AlNi6 cuboctahedra.

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Materials Data on NdDy3 by Materials Project

Dy3Nd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with twelve equivalent DyNd4Dy8 cuboctahedra, edges with eight equivalent NdDy12 cuboctahedra, edges with sixteen DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with fourteen DyNd4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Nd bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with four equivalent DyNd4Dy8 cuboctahedra, corners with eight equivalent NdDy12 cuboctahedra, edges with twenty-four DyNd4Dy8 cuboctahedra, faces with six equivalent NdDy12 cuboctahedra, and faces with twelve DyNd4Dy8 cuboctahedra. All Dy–Nd bond lengths are 3.58 Å. Nd is bonded to twelve Dy atoms to form NdDy12 cuboctahedra that share corners with four equivalent NdDy12 cuboctahedra, corners with eight equivalent DyNd4Dy8 cuboctahedra, edges with eight equivalent NdDy12 cuboctahedra, edges with sixteen equivalent DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with fourteen DyNd4Dy8 cuboctahedra.

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Materials Data on Dy5Mg5Al12(Fe2Si3)2 by Materials Project

Mg5Dy5Al12(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Fe, six Al, and four equivalent Si atoms. Both Mg–Fe bond lengths are 2.70 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Mg–Al bond lengths. All Mg–Si bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four equivalent Al atoms. All Mg–Al bond lengths are 2.83 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are four shorter (2.98 Å) and four longer (3.00 Å) Dy–Al bond lengths. The Dy–Si bond length is 2.99 Å. In the second Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. All Dy–Si bond lengths are 2.99 Å. Fe is bonded in a 9-coordinate geometry to two equivalent Mg, four equivalent Al, and three Si atoms. All Fe–Al bond lengths are 2.53 Å. There are one shorter (2.32 Å) and two longer (2.44 Å) Fe–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Dy, two equivalent Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.02 Å. There are one shorter (2.57 Å) and two longer (2.84 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three Mg, four equivalent Dy, and two equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent Mg, two equivalent Dy, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Dy, two equivalent Fe, and eight equivalent Al atoms to form face-sharing SiDy2Al8Fe2 cuboctahedra.

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Materials Data on Dy2Nb2Fe15 by Materials Project

Dy2Nb2Fe15 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.93–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Nb and eighteen Fe atoms. Both Dy–Nb bond lengths are 2.96 Å. There are a spread of Dy–Fe bond distances ranging from 2.98–3.25 Å. Nb is bonded in a 3-coordinate geometry to one Dy, one Nb, and twelve Fe atoms. The Nb–Nb bond length is 2.58 Å. There are a spread of Nb–Fe bond distances ranging from 2.60–2.91 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, two equivalent Nb, and eight Fe atoms to form distorted FeDy2Nb2Fe8 cuboctahedra that share corners with twenty-two FeDy2Nb2Fe8 cuboctahedra, edges with ten FeDy3NbFe8 cuboctahedra, and faces with eighteen FeDy2Nb2Fe8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.51 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to two Dy, two equivalent Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Nb2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to three Dy, one Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3NbFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å.

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Materials Data on PrDy3 by Materials Project

Dy3Pr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with twelve equivalent DyPr4Dy8 cuboctahedra, edges with eight equivalent PrDy12 cuboctahedra, edges with sixteen DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with fourteen DyPr4Dy8 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.60 Å) Dy–Dy bond lengths. All Dy–Pr bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with four equivalent DyPr4Dy8 cuboctahedra, corners with eight equivalent PrDy12 cuboctahedra, edges with twenty-four DyPr4Dy8 cuboctahedra, faces with six equivalent PrDy12 cuboctahedra, and faces with twelve DyPr4Dy8 cuboctahedra. All Dy–Pr bond lengths are 3.60 Å. Pr is bonded to twelve Dy atoms to form PrDy12 cuboctahedra that share corners with four equivalent PrDy12 cuboctahedra, corners with eight equivalent DyPr4Dy8 cuboctahedra, edges with eight equivalent PrDy12 cuboctahedra, edges with sixteen equivalent DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with fourteen DyPr4Dy8 cuboctahedra.

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Materials Data on Dy2Ge2Ru by Materials Project

Dy2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Dy–Ru bond distances ranging from 3.06–3.19 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.43 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Dy–Ru bond lengths are 3.30 Å. There are a spread of Dy–Ge bond distances ranging from 2.91–3.22 Å. Ru is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy, one Ru, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy12Si5S28 by Materials Project

Dy12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–2.94 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.38 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.38 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–2.95 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.36 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–2.95 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.68–3.14 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.13 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.08 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.13 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.34–2.39 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Dy3+ and one Si4+ atom to form distorted corner-sharing SDy3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded to four Dy3+ atoms to form distorted corner-sharing SDy4 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted square co-planar geometry to four Dy3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted square co-planar geometry to four Dy3+ atoms.

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