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DOE OSTI2020

Materials Data on Er5Si4 by Materials Project

Er5Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.82–2.99 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.81–2.98 Å. In the third Er site, Er is bonded to six Si atoms to form a mixture of distorted edge, face, and corner-sharing ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Er–Si bond distances ranging from 2.97–3.11 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 2.93–3.40 Å. In the fifth Er site, Er is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Er–Si bond distances ranging from 2.89–3.17 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Er and one Si atom. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4SiNi3 by Materials Project

Er4Ni3Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to six Ni and one Si atom. There are four shorter (2.88 Å) and two longer (2.89 Å) Er–Ni bond lengths. The Er–Si bond length is 3.03 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to five Ni and two equivalent Si atoms. There are four shorter (2.90 Å) and one longer (2.95 Å) Er–Ni bond lengths. Both Er–Si bond lengths are 2.91 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three Ni and four equivalent Si atoms. There are two shorter (2.91 Å) and one longer (2.96 Å) Er–Ni bond lengths. All Er–Si bond lengths are 2.90 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.88–2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Si atoms. Both Ni–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er20Cu6(Pb3S14)3 by Materials Project

Er20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Er–S bond distances ranging from 2.66–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. 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 ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Er–S bond distances ranging from 2.62–2.82 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Er–S bond distances ranging from 2.62–2.81 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Er–S bond distances ranging from 2.68–2.78 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of Er–S bond distances ranging from 2.69–2.79 Å. In the eighth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. In the ninth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Er–S bond distances ranging from 2.69–2.76 Å. In the tenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. In the eleventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. In the twelfth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Er–S bond distances ranging from 2.69–2.78 Å. In the thirteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Er–S bond distances ranging from 2.65–2.74 Å. In the fourteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Er–S bond distances ranging from 2.67–2.81 Å. In the fifteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the sixteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Er–S bond distances ranging from 2.63–2.79 Å. In the seventeenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the eighteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the nineteenth 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 2.61–3.22 Å. In the twentieth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 22–71°. There are a spread of Er–S bond distances ranging from 2.61–3.18 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.31 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.51 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.40 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.21 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the thirteenth S2- site, S2- is b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlFe by Materials Project

ErFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are one shorter (3.26 Å) and two longer (3.27 Å) Er–Er bond lengths. There are three shorter (3.01 Å) and two longer (3.18 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 3.12–3.17 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Fe, and five Al atoms. The Er–Er bond length is 3.05 Å. There are a spread of Er–Fe bond distances ranging from 3.05–3.18 Å. There are a spread of Er–Al bond distances ranging from 3.01–3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with four equivalent AlEr6Al2Fe4 cuboctahedra, corners with fourteen FeEr6Al6 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with four equivalent FeEr6Al2Fe4 cuboctahedra, and faces with fourteen AlEr6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.72 Å. In the second Fe site, Fe is bonded to six Er, four Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al2Fe4 cuboctahedra, edges with two equivalent FeEr6Al2Fe4 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with ten FeEr6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.86 Å. Both Fe–Al bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to six Er, four equivalent Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with six FeEr6Al6 cuboctahedra, corners with twelve AlEr6Al2Fe4 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with eight equivalent FeEr6Al2Fe4 cuboctahedra, and faces with ten AlEr6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form distorted AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent AlEr6Al4Fe2 cuboctahedra, corners with eight FeEr6Al6 cuboctahedra, edges with six equivalent AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with twelve FeEr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with eight AlEr6Al2Fe4 cuboctahedra, corners with ten FeEr6Al2Fe4 cuboctahedra, edges with two equivalent AlEr6Al4Fe2 cuboctahedra, edges with four equivalent FeEr6Al2Fe4 cuboctahedra, faces with eight FeEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Fe4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.71 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr4S7 by Materials Project

Er4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Er–S bond distances ranging from 2.72–2.94 Å. In the second Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Er–S bond distances ranging from 2.73–2.94 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Er–S bond distances ranging from 2.64–2.84 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Er–S bond distances ranging from 2.66–2.75 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Ce–S bond distances ranging from 2.76–2.91 Å. There are seven inequivalent S sites. In the first S site, S is bonded to three Er and one Ce atom to form SCeEr3 tetrahedra that share corners with three SCeEr3 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the second S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SCeEr3 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the third S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SCeEr3 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SCeEr3 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SCeEr3 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fifth S site, S is bonded to four Er and one Ce atom to form SCeEr4 trigonal bipyramids that share corners with five SCeEr3 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the sixth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 trigonal bipyramids that share corners with five SCeEr3 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SCeEr3 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Er and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10Ga5Co by Materials Project

Er10CoGa5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to five Ga atoms to form distorted ErGa5 trigonal bipyramids that share corners with ten ErGa5 trigonal bipyramids, edges with four equivalent ErGa4Co trigonal bipyramids, and a faceface with one ErGa5 trigonal bipyramid. There are a spread of Er–Ga bond distances ranging from 3.01–3.12 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Co and four Ga atoms. The Er–Co bond length is 2.96 Å. There are two shorter (3.05 Å) and two longer (3.11 Å) Er–Ga bond lengths. In the third Er site, Er is bonded to one Co and four Ga atoms to form distorted ErGa4Co trigonal bipyramids that share corners with eight ErGa5 trigonal bipyramids, edges with five ErGa5 trigonal bipyramids, and a faceface with one ErGa4Co trigonal bipyramid. The Er–Co bond length is 2.92 Å. There are a spread of Er–Ga bond distances ranging from 2.96–3.21 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to one Co and five Ga atoms. The Er–Co bond length is 2.87 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.46 Å. Co is bonded in a 9-coordinate geometry to eight Er and one Ga atom. The Co–Ga bond length is 2.63 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Er atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Er and one Co atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to eight Er and one Ga atom. The Ga–Ga bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4US7 by Materials Project

UEr4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of U–S bond distances ranging from 2.70–2.81 Å. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four ErS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Er–S bond distances ranging from 2.72–2.93 Å. In the second Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Er–S bond distances ranging from 2.71–2.94 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent US6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent US6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Er–S bond distances ranging from 2.66–2.77 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one US6 octahedra, a cornercorner with one ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Er–S bond distances ranging from 2.65–2.72 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one U and three Er atoms to form distorted SEr3U tetrahedra that share corners with three SEr3U tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the second S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SEr3U tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the third S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3U tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3U tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3U tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fifth S site, S is bonded to one U and four Er atoms to form SEr4U trigonal bipyramids that share corners with five SEr3U tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the sixth S site, S is bonded to two equivalent U and three Er atoms to form SEr3U2 trigonal bipyramids that share corners with five SEr3U tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3U tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent U and two equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr2Al9 by Materials Project

Er2YAl9 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Er–Al bond lengths. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlY2Er2Al8 cuboctahedra, faces with two ErAl12 cuboctahedra, faces with six YAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the fourth Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlY2Er2Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with nine YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Y–Al bond distances ranging from 2.97–3.06 Å. In the second Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, edges with twelve equivalent AlYEr3Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.06 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with twelve YAl12 cuboctahedra, edges with twelve equivalent AlY2Er2Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.92–3.06 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.92 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to four Er and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Er, two Y, and eight Al atoms to form distorted AlY2Er2Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent ErAl12 cuboctahedra, edges with four YAl12 cuboctahedra, edges with four equivalent AlY2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two YAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. All Al–Al bond lengths are 3.05 Å. In the seventh Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlCo by Materials Project

ErCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Co, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.24 Å) Er–Er bond lengths. There are a spread of Er–Co bond distances ranging from 2.86–3.17 Å. There are a spread of Er–Al bond distances ranging from 3.12–3.16 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Co, and five Al atoms. The Er–Er bond length is 2.92 Å. There are a spread of Er–Co bond distances ranging from 2.98–3.10 Å. There are a spread of Er–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Er and six Al atoms to form CoEr6Al6 cuboctahedra that share corners with four equivalent CoEr6Al6 cuboctahedra, corners with four equivalent AlEr6Al2Co4 cuboctahedra, edges with two equivalent CoEr6Al6 cuboctahedra, and faces with fourteen AlEr6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.61–2.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Er, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.48–2.85 Å. Both Co–Al bond lengths are 2.51 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Er, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Co, and two equivalent Al atoms to form distorted AlEr6Al2Co4 cuboctahedra that share corners with two equivalent CoEr6Al6 cuboctahedra, corners with four equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent AlEr6Al2Co4 cuboctahedra, faces with three equivalent CoEr6Al6 cuboctahedra, and faces with eight AlEr6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded to six Er, two equivalent Co, and four Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with eight AlEr6Al2Co4 cuboctahedra, edges with two equivalent AlEr6Al4Co2 cuboctahedra, faces with four equivalent CoEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Co4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlNi by Materials Project

AlNiEr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Ni, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Er–Er bond lengths. There are a spread of Er–Ni bond distances ranging from 2.93–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Ni, and five Al atoms. The Er–Er bond length is 2.98 Å. There are a spread of Er–Ni bond distances ranging from 3.03–3.12 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Er and six Al atoms to form NiEr6Al6 cuboctahedra that share corners with four equivalent AlEr6Al2Ni4 cuboctahedra, corners with fourteen NiEr6Al6 cuboctahedra, edges with six NiEr6Al6 cuboctahedra, faces with four equivalent NiEr6Al2Ni4 cuboctahedra, and faces with fourteen AlEr6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the second Ni site, Ni is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with eight NiEr6Al6 cuboctahedra, corners with ten AlEr6Al2Ni4 cuboctahedra, edges with two equivalent NiEr6Al2Ni4 cuboctahedra, edges with four equivalent AlEr6Al4Ni2 cuboctahedra, faces with eight AlEr6Al2Ni4 cuboctahedra, and faces with ten NiEr6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.64–2.71 Å. Both Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to six Er, four equivalent Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with six NiEr6Al6 cuboctahedra, corners with twelve AlEr6Al2Ni4 cuboctahedra, edges with six NiEr6Al6 cuboctahedra, faces with eight equivalent NiEr6Al2Ni4 cuboctahedra, and faces with ten AlEr6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted AlEr6Al2Ni4 cuboctahedra that share corners with four equivalent AlEr6Al4Ni2 cuboctahedra, corners with eight NiEr6Al6 cuboctahedra, edges with six equivalent AlEr6Al2Ni4 cuboctahedra, faces with eight AlEr6Al2Ni4 cuboctahedra, and faces with twelve NiEr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with eight AlEr6Al2Ni4 cuboctahedra, corners with ten NiEr6Al2Ni4 cuboctahedra, edges with two equivalent AlEr6Al4Ni2 cuboctahedra, edges with four equivalent NiEr6Al2Ni4 cuboctahedra, faces with eight NiEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.74 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(NiTe)2 by Materials Project

Er7(NiTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.21 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ni and one Te atom. There are two shorter (2.77 Å) and one longer (3.16 Å) Er–Ni bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a distorted square co-planar geometry to two equivalent Ni and two equivalent Te atoms. Both Er–Ni bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.14 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Ni and three Te atoms. Both Er–Ni bond lengths are 2.77 Å. There are one shorter (3.11 Å) and two longer (3.17 Å) Er–Te bond lengths. Ni is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5CoSb2 by Materials Project

Er5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ErCoSb4 trigonal bipyramids. The Er–Co bond length is 2.69 Å. All Er–Sb bond lengths are 3.13 Å. In the second Er site, Er is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ErCoSb4 trigonal bipyramids. The Er–Co bond length is 2.96 Å. All Er–Sb bond lengths are 3.09 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Er–Co bond length is 2.68 Å. There are two shorter (3.16 Å) and two longer (3.21 Å) Er–Sb bond lengths. In the fourth Er site, Er is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Er–Co bond lengths. There are a spread of Er–Sb bond distances ranging from 3.29–3.52 Å. Co is bonded to seven Er atoms to form distorted edge-sharing CoEr7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErP2H3O10 by Materials Project

(ErP2(HO3)3)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one ErP2(HO3)3 framework. In the ErP2(HO3)3 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.54 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.23–2.54 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Er atom. In the second O site, O is bonded in a single-bond geometry to one Er atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(TePd)2 by Materials Project

Er7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Er–Pd bond lengths are 2.87 Å. There are one shorter (3.12 Å) and two longer (3.18 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.85 Å) and one longer (3.19 Å) Er–Pd bond lengths. The Er–Te bond length is 3.16 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Er–Pd bond lengths are 2.91 Å. Both Er–Te bond lengths are 3.14 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.21 Å) and one longer (3.26 Å) Er–Te bond lengths. Pd is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(TeIr)2 by Materials Project

Er7(IrTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Ir and three Te atoms. Both Er–Ir bond lengths are 2.83 Å. There are one shorter (3.11 Å) and two longer (3.19 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ir and one Te atom. There are two shorter (2.84 Å) and one longer (3.09 Å) Er–Ir bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Er–Ir bond lengths are 2.85 Å. Both Er–Te bond lengths are 3.17 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.19 Å) Er–Te bond lengths. Ir is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6IrI10 by Materials Project

Er6IrI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Ir bond length is 2.67 Å. There are a spread of Er–I bond distances ranging from 3.02–3.32 Å. In the second Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Er–Ir bond length is 2.72 Å. There are a spread of Er–I bond distances ranging from 3.00–3.31 Å. In the third Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Ir bond length is 2.67 Å. There are a spread of Er–I bond distances ranging from 3.09–3.31 Å. Ir is bonded in an octahedral geometry to six Er atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Er atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to two Er atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6NiI10 by Materials Project

Er6NiI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing ErNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Er–Ni bond length is 2.63 Å. There are a spread of Er–I bond distances ranging from 3.02–3.33 Å. In the second Er site, Er is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing ErNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Er–Ni bond length is 2.64 Å. There are a spread of Er–I bond distances ranging from 3.03–3.34 Å. In the third Er site, Er is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing ErNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Er–Ni bond length is 2.61 Å. There are a spread of Er–I bond distances ranging from 3.09–3.34 Å. Ni is bonded in an octahedral geometry to six Er atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two Er atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Er atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(TePt)2 by Materials Project

Er7(PtTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Pt and three Te atoms. Both Er–Pt bond lengths are 2.84 Å. There are one shorter (3.12 Å) and two longer (3.19 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Pt and one Te atom. There are two shorter (2.85 Å) and one longer (3.16 Å) Er–Pt bond lengths. The Er–Te bond length is 3.16 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Te atoms. Both Er–Pt bond lengths are 2.88 Å. Both Er–Te bond lengths are 3.16 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.20 Å) and one longer (3.24 Å) Er–Te bond lengths. Pt is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

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