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DOE OSTI2020

Materials Data on ErBiRh by Materials Project

ErRhBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Rh and six equivalent Bi atoms. There are one shorter (3.06 Å) and four longer (3.07 Å) Er–Rh bond lengths. There are two shorter (3.24 Å) and four longer (3.35 Å) Er–Bi bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Bi atoms. All Rh–Bi bond lengths are 2.84 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Bi atoms. All Rh–Bi bond lengths are 2.85 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Er and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlCu4 by Materials Project

ErCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.98 Å) and twelve longer (3.27 Å) Er–Cu bond lengths. All Er–Al bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er, six equivalent Cu, and three equivalent Al atoms to form CuEr3Al3Cu6 cuboctahedra that share corners with nine equivalent AlEr3Cu9 cuboctahedra, corners with twelve equivalent CuEr4Al2Cu6 cuboctahedra, edges with six equivalent CuEr3Al3Cu6 cuboctahedra, faces with three equivalent AlEr3Cu9 cuboctahedra, and faces with twenty CuEr3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Al bond lengths are 2.98 Å. In the second Cu site, Cu is bonded to four equivalent Er, six Cu, and two equivalent Al atoms to form distorted CuEr4Al2Cu6 cuboctahedra that share corners with four equivalent AlEr3Cu9 cuboctahedra, corners with twenty CuEr3Al3Cu6 cuboctahedra, edges with ten equivalent CuEr4Al2Cu6 cuboctahedra, faces with six equivalent AlEr3Cu9 cuboctahedra, and faces with sixteen CuEr3Al3Cu6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.50 Å. Al is bonded to three equivalent Er and nine Cu atoms to form distorted AlEr3Cu9 cuboctahedra that share corners with twenty-one CuEr3Al3Cu6 cuboctahedra, edges with six equivalent AlEr3Cu9 cuboctahedra, faces with two equivalent AlEr3Cu9 cuboctahedra, and faces with twenty-one CuEr3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSnIr by Materials Project

ErIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.00 Å) and one longer (3.05 Å) Er–Ir bond lengths. There are two shorter (3.17 Å) and four longer (3.31 Å) Er–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.76 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mg by Materials Project

Er2Mg crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Er atoms to form a mixture of distorted corner and face-sharing MgEr8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are four shorter (3.32 Å) and four longer (3.80 Å) Mg–Er bond lengths. Er is bonded in a 8-coordinate geometry to four equivalent Mg and six equivalent Er atoms. There are four shorter (3.34 Å) and two longer (3.38 Å) Er–Er bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErSn2 by Materials Project

LiErSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Er and five Sn atoms. All Li–Er bond lengths are 3.37 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.69 Å. Er is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.36–3.62 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Er atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Er atoms to form a mixture of distorted face and edge-sharing SnLi4Er4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(ErS2)11 by Materials Project

Sm4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.61–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.63–2.76 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.72 Å) and four longer (2.73 Å) Er–S bond lengths. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.02 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 trigonal bipyramids that share corners with four SSm2Er3 trigonal bipyramids, corners with two SSmEr3 trigonal pyramids, edges with six SSm2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and one Sm+2.75+ atom. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 trigonal bipyramids that share corners with six SSm2Er3 trigonal bipyramids, corners with two equivalent SSmEr3 trigonal pyramids, edges with two equivalent SSm2Er3 square pyramids, edges with four SSm2Er3 trigonal bipyramids, and an edgeedge with one SSmEr3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 square pyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with four SSm3Er2 trigonal bipyramids, edges with three SSm2Er3 square pyramids, edges with three SSm2Er3 trigonal bipyramids, and edges with two equivalent SSmEr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Er3 square pyramids that share corners with four SSm2Er3 square pyramids, corners with two equivalent SSm3Er2 trigonal bipyramids, corners with two equivalent SSmEr3 trigonal pyramids, edges with four SSm2Er3 square pyramids, and edges with three SSm3Er2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three Sm+2.75+ atoms to form distorted SSm3Er2 trigonal bipyramids that share corners with four SSm2Er3 square pyramids, corners with two equivalent SSm2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SSm2Er3 square pyramids, edges with six SSm2Er3 trigonal bipyramids, and edges with three SSmEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Er3+ and one Sm+2.75+ atom to form distorted SSmEr3 trigonal pyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with four SSm2Er3 trigonal bipyramids, corners with five SSmEr3 trigonal pyramids, edges with two equivalent SSm2Er3 square pyramids, and edges with three SSm3Er2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the tenth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with five SSm2Er3 trigonal bipyramids, corners with five SSmEr3 trigonal pyramids, edges with three SSm2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Er3+ and three Sm+2.75+ atoms to form distorted SSm3Er2 trigonal bipyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with four SSm2Er3 trigonal bipyramids, a cornercorner with one SSmEr3 trigonal pyramid, edges with two equivalent SSm2Er3 square pyramids, and edges with six SSm2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Lu by Materials Project

LuEr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Er atoms to form LuEr12 cuboctahedra that share corners with six equivalent LuEr12 cuboctahedra, corners with twelve equivalent ErEr8Lu4 cuboctahedra, edges with eighteen equivalent ErEr8Lu4 cuboctahedra, faces with eight equivalent LuEr12 cuboctahedra, and faces with twelve equivalent ErEr8Lu4 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.55 Å) Lu–Er bond lengths. Er is bonded to four equivalent Lu and eight equivalent Er atoms to form ErEr8Lu4 cuboctahedra that share corners with four equivalent LuEr12 cuboctahedra, corners with fourteen equivalent ErEr8Lu4 cuboctahedra, edges with six equivalent LuEr12 cuboctahedra, edges with twelve equivalent ErEr8Lu4 cuboctahedra, faces with four equivalent LuEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Lu4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.46–3.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er9B5S21 by Materials Project

Er9B5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.69–3.04 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.62–2.87 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.68–3.03 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.64–2.88 Å. In the sixth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.72–2.88 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two ErS7 pentagonal bipyramids and an edgeedge with one ErS7 pentagonal bipyramid. There is two shorter (1.93 Å) and two longer (1.97 Å) B–S bond length. In the second B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two ErS7 pentagonal bipyramids and an edgeedge with one ErS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.93–1.96 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted corner-sharing SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Er3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three SEr4 trigonal pyramids and an edgeedge with one SEr3B trigonal pyramid. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to three Er3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one B3+ atom. In the eleventh S2- site, S2- is bonded to three Er3+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SEr3B trigonal pyramids. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er9Al5S21 by Materials Project

Er9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with three ErS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, edges with two ErS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Er–S bond distances ranging from 2.73–2.89 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.34 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with three ErS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Er–S bond distances ranging from 2.74–2.91 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.70–2.93 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.33 Å. In the sixth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with four ErS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Er–S bond distances ranging from 2.74–2.92 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three ErS7 pentagonal bipyramids and edges with two ErS7 pentagonal bipyramids. There are a spread of Al–S bond distances ranging from 2.22–2.25 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three ErS7 pentagonal bipyramids and an edgeedge with one ErS7 pentagonal bipyramid. There are a spread of Al–S bond distances ranging from 2.22–2.25 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ErS7 pentagonal bipyramids, a faceface with one AlS6 octahedra, and faces with three equivalent ErS7 pentagonal bipyramids. There are three shorter (2.41 Å) and three longer (2.47 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share edges with three equivalent ErS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.31 Å) and three longer (2.61 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ErS7 pentagonal bipyramids, edges with three equivalent ErS7 pentagonal bipyramids, and a faceface with one AlS6 octahedra. There are three shorter (2.32 Å) and three longer (2.62 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ErS7 pentagonal bipyramids and a faceface with one AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.47 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Al3+ atom to form distorted SEr3Al tetrahedra that share corners with three SEr3Al2 square pyramids and corners with three SEr3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Er3+ and one Al3+ atom to form distorted SEr3Al tetrahedra that share corners with three SEr3Al2 square pyramids and corners with three SEr3Al trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded to three Er3+ and two Al3+ atoms to form distorted SEr3Al2 square pyramids that share corners with three SEr3Al tetrahedra, a cornercorner with one SEr3Al trigonal pyramid, edges with two equivalent SEr3Al trigonal pyramids, and faces with two equivalent SEr3Al2 square pyramids. In the eleventh S2- site, S2- is bonded to three Er3+ and one Al3+ atom to form distorted SEr3Al trigonal pyramids that share a cornercorner with one SEr3Al2 square pyramid, corners with three SEr3Al tetrahedra, edges with two equivalent SEr3Al2 square pyramids, and edges with two equivalent SEr3Al trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Er3+ and two Al3+ atoms to form distorted SEr3Al2 square pyramids that share corners with three SEr3Al tetrahedra, a cornercorner with one SEr3Al trigonal pyramid, edges with two equivalent SEr3Al trigonal pyramids, and faces with two equivalent SEr3Al2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Er3+ and one Al3+ atom to form distorted SEr3Al trigonal pyramids that share a cornercorner with one SEr3Al2 square pyramid, corners with three SEr3Al tetrahedra, edges with two equivalent SEr3Al2 square pyramids, and edges with two equivalent SEr3Al trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoEr3 by Materials Project

Er3Ho is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Ho atoms to form ErHo4Er8 cuboctahedra that share corners with four equivalent HoEr12 cuboctahedra, corners with fourteen equivalent ErHo4Er8 cuboctahedra, edges with six equivalent HoEr12 cuboctahedra, edges with twelve equivalent ErHo4Er8 cuboctahedra, faces with four equivalent HoEr12 cuboctahedra, and faces with sixteen equivalent ErHo4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.48–3.59 Å. There are two shorter (3.48 Å) and two longer (3.58 Å) Er–Ho bond lengths. Ho is bonded to twelve equivalent Er atoms to form HoEr12 cuboctahedra that share corners with six equivalent HoEr12 cuboctahedra, corners with twelve equivalent ErHo4Er8 cuboctahedra, edges with eighteen equivalent ErHo4Er8 cuboctahedra, faces with eight equivalent HoEr12 cuboctahedra, and faces with twelve equivalent ErHo4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZr by Materials Project

ErZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Zr atoms to form ErEr6Zr6 cuboctahedra that share corners with eighteen equivalent ErEr6Zr6 cuboctahedra, edges with six equivalent ErEr6Zr6 cuboctahedra, edges with twelve equivalent ZrEr6Zr6 cuboctahedra, faces with eight equivalent ErEr6Zr6 cuboctahedra, and faces with twelve equivalent ZrEr6Zr6 cuboctahedra. All Er–Er bond lengths are 3.40 Å. All Er–Zr bond lengths are 3.31 Å. Zr is bonded to six equivalent Er and six equivalent Zr atoms to form ZrEr6Zr6 cuboctahedra that share corners with eighteen equivalent ZrEr6Zr6 cuboctahedra, edges with six equivalent ZrEr6Zr6 cuboctahedra, edges with twelve equivalent ErEr6Zr6 cuboctahedra, faces with eight equivalent ZrEr6Zr6 cuboctahedra, and faces with twelve equivalent ErEr6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlNi4 by Materials Project

ErNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.16 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, six equivalent Ni, and three equivalent Al atoms to form NiEr3Al3Ni6 cuboctahedra that share corners with nine equivalent AlEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Al2Ni6 cuboctahedra, edges with six equivalent NiEr3Al3Ni6 cuboctahedra, faces with three equivalent AlEr3Ni9 cuboctahedra, and faces with twenty NiEr3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form distorted NiEr4Al2Ni6 cuboctahedra that share corners with four equivalent AlEr3Ni9 cuboctahedra, corners with twenty NiEr3Al3Ni6 cuboctahedra, edges with ten equivalent NiEr4Al2Ni6 cuboctahedra, faces with six equivalent AlEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Er and nine Ni atoms to form distorted AlEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Al3Ni6 cuboctahedra, edges with six equivalent AlEr3Ni9 cuboctahedra, faces with two equivalent AlEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ErSbO7 by Materials Project

K2ErSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent ErO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.77 Å) and four longer (3.16 Å) K–O bond lengths. Er is bonded to six O atoms to form ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–50°. There are two shorter (2.21 Å) and four longer (2.25 Å) Er–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent ErO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMg5 by Materials Project

Mg5Er is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.40 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. Er is bonded to six equivalent Mg and six equivalent Er atoms to form ErEr6Mg6 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve equivalent MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. All Er–Er bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiGe2 by Materials Project

ErNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ge atoms. All Er–Ni bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.09–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are one shorter (2.29 Å) and four longer (2.39 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdAu by Materials Project

ErAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.06 Å) and one longer (3.18 Å) Er–Au bond lengths. There are two shorter (3.21 Å) and four longer (3.38 Å) Er–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Cd atoms. All Au–Cd bond lengths are 2.83 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cd atoms. All Au–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Er and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSnPt by Materials Project

ErPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.03 Å) and one longer (3.06 Å) Er–Pt bond lengths. There are two shorter (3.21 Å) and four longer (3.34 Å) Er–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZnPd by Materials Project

ErPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.92 Å) and one longer (2.97 Å) Er–Pd bond lengths. There are two shorter (3.13 Å) and four longer (3.22 Å) Er–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.78 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Er and four Pd atoms.

36 MATERIALS SCIENCE↗