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DOE OSTI2020

Materials Data on Er6Co2Sn by Materials Project

Er6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.73 Å) and two longer (2.83 Å) Er–Co bond lengths. The Er–Sn bond length is 3.39 Å. In the second Er site, Er is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.78 Å) and one longer (3.11 Å) Er–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.33 Å) Er–Sn bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.89 Å) and one longer (3.26 Å) Er–Co bond lengths. There are one shorter (3.21 Å) and one longer (3.58 Å) Er–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.25 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Er atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6InCo2 by Materials Project

Er6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.88 Å) and one longer (3.22 Å) Er–Co bond lengths. There are one shorter (3.21 Å) and one longer (3.56 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.71 Å) and two longer (2.84 Å) Er–Co bond lengths. The Er–In bond length is 3.36 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.77 Å) and one longer (3.14 Å) Er–Co bond lengths. There are one shorter (3.04 Å) and one longer (3.32 Å) Er–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.23 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.35 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Er atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn2 by Materials Project

ErMn2 is Hexagonal Laves structured and crystallizes in the monoclinic C2/m 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 four Er and twelve Mn atoms. There are a spread of Er–Er bond distances ranging from 3.06–3.19 Å. There are a spread of Er–Mn bond distances ranging from 2.90–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are one shorter (3.14 Å) and two longer (3.16 Å) Er–Er bond lengths. There are a spread of Er–Mn bond distances ranging from 2.90–3.08 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.64 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.66 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.69 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er12Co5Bi by Materials Project

Er12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Er–Co bond distances ranging from 2.86–3.21 Å. The Er–Bi bond length is 3.58 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.66 Å) and two longer (2.83 Å) Er–Co bond lengths. The Er–Bi bond length is 3.42 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Er–Co bond distances ranging from 2.66–3.32 Å. The Er–Bi bond length is 3.37 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.32 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.20 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Er atoms. Bi is bonded in a cuboctahedral geometry to twelve Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(CoTe)2 by Materials Project

Er5Co2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted square co-planar geometry to two Co and two equivalent Te atoms. There are one shorter (2.90 Å) and one longer (3.18 Å) Er–Co bond lengths. Both Er–Te bond lengths are 3.17 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to three Co and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.90 Å) Er–Co bond lengths. There are one shorter (3.13 Å) and two longer (3.19 Å) Er–Te bond lengths. In the third Er site, Er is bonded in a 7-coordinate geometry to three Co and four equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Er–Co bond lengths. There are two shorter (3.32 Å) and two longer (3.36 Å) Er–Te bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Er and two equivalent Co atoms. Both Co–Co bond lengths are 2.40 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Er and two equivalent Co atoms. Te is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(NiTe)2 by Materials Project

Er5Ni2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to three Ni and four equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.86 Å) Er–Ni bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.91 Å) Er–Ni bond lengths. There are one shorter (3.12 Å) and two longer (3.21 Å) Er–Te bond lengths. In the third Er site, Er is bonded in a square co-planar geometry to two Ni and two equivalent Te atoms. There are one shorter (2.87 Å) and one longer (3.08 Å) Er–Ni bond lengths. Both Er–Te bond lengths are 3.13 Å. There are two 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 2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Te is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7C2I12N by Materials Project

Er7C2NI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C3- and five I1- atoms to form distorted ErCI5 octahedra that share corners with two ErC2I5 pentagonal bipyramids, an edgeedge with one ErCI5 octahedra, and edges with two ErC2I5 pentagonal bipyramids. The Er–C bond length is 2.20 Å. There are a spread of Er–I bond distances ranging from 2.95–3.32 Å. In the second Er3+ site, Er3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.58 Å) and one longer (2.61 Å) Er–C bond lengths. The Er–N bond length is 2.16 Å. There are a spread of Er–I bond distances ranging from 3.04–3.24 Å. In the third Er3+ site, Er3+ is bonded to two C3- and five I1- atoms to form distorted ErC2I5 pentagonal bipyramids that share a cornercorner with one ErCI5 octahedra, a cornercorner with one ErC2I5 pentagonal bipyramid, edges with two ErCI5 octahedra, an edgeedge with one ErC2I5 pentagonal bipyramid, and a faceface with one ErC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.48 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–I bond distances ranging from 2.99–3.38 Å. In the fourth Er3+ site, Er3+ is bonded to one C3- and five I1- atoms to form distorted ErCI5 octahedra that share an edgeedge with one ErCI5 octahedra and edges with two ErC2I5 pentagonal bipyramids. The Er–C bond length is 2.20 Å. There are a spread of Er–I bond distances ranging from 2.96–3.37 Å. In the fifth Er3+ site, Er3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Er–C bond lengths. The Er–N bond length is 2.16 Å. There are a spread of Er–I bond distances ranging from 3.07–3.25 Å. In the sixth Er3+ site, Er3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four I1- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Er–N bond lengths. There are three shorter (3.29 Å) and one longer (3.37 Å) Er–I bond lengths. In the seventh Er3+ site, Er3+ is bonded to two C3- and five I1- atoms to form distorted ErC2I5 pentagonal bipyramids that share a cornercorner with one ErCI5 octahedra, a cornercorner with one ErC2I5 pentagonal bipyramid, edges with two ErCI5 octahedra, an edgeedge with one ErC2I5 pentagonal bipyramid, and a faceface with one ErC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.46 Å) and one longer (2.48 Å) Er–C bond lengths. There are a spread of Er–I bond distances ranging from 2.99–3.48 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. N3- is bonded to four Er3+ atoms to form NEr4 tetrahedra that share a cornercorner with one IEr4 trigonal pyramid, an edgeedge with one NEr4 tetrahedra, and an edgeedge with one IEr4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Er3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Er3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the sixth I1- site, I1- is bonded to four Er3+ atoms to form distorted IEr4 trigonal pyramids that share a cornercorner with one NEr4 tetrahedra and an edgeedge with one NEr4 tetrahedra. In the seventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Er3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the eleventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr3F10 by Materials Project

KEr3F10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.27 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.71 Å) and one longer (2.73 Å) K–F bond lengths. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.81 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. In the seventh K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.79 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are one shorter (2.79 Å) and three longer (2.80 Å) K–F bond lengths. There are sixteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.40 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the seventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.35 Å. In the eighth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.39 Å. In the ninth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.39 Å. In the eleventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the twelfth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the thirteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fourteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.42 Å. In the fifteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.42 Å. In the sixteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. There are fifty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the twenty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the thirty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fortieth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the forty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the forty-fifth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-seventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fifty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifty-second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5P12Ir19 by Materials Project

Er5Ir19P12 crystallizes in the trigonal P31m 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 nine Ir and six equivalent P atoms. There are a spread of Er–Ir bond distances ranging from 3.10–3.22 Å. All Er–P bond lengths are 2.97 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Er–Ir bond distances ranging from 3.06–3.42 Å. There are a spread of Er–P bond distances ranging from 2.96–3.04 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.36–2.46 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.84–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Er, six Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.40 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. The Ir–Ir bond length is 2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er16In4Ir4O by Materials Project

Er16Ir4In4O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Er–Ir bond lengths are 2.82 Å. All Er–In bond lengths are 3.42 Å. In the second Er site, Er is bonded in a single-bond geometry to two equivalent In and one O atom. Both Er–In bond lengths are 3.19 Å. The Er–O bond length is 2.49 Å. In the third Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Er–Ir bond lengths are 2.78 Å. Both Er–In bond lengths are 3.43 Å. Ir is bonded in a 6-coordinate geometry to six Er atoms. In is bonded to nine Er and three equivalent In atoms to form distorted InEr9In3 cuboctahedra that share corners with three equivalent InEr9In3 cuboctahedra, faces with three equivalent InEr9In3 cuboctahedra, and a faceface with one OEr6 octahedra. All In–In bond lengths are 3.19 Å. O is bonded to six equivalent Er atoms to form OEr6 octahedra that share faces with four equivalent InEr9In3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe6Co6P7 by Materials Project

Er2Fe6Co6P7 crystallizes in the hexagonal P-6 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 Fe, six equivalent Co, and six equivalent P atoms. All Er–Fe bond lengths are 3.09 Å. All Er–Co bond lengths are 2.91 Å. All Er–P bond lengths are 2.83 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Fe, six Co, and six equivalent P atoms. All Er–Fe bond lengths are 2.96 Å. There are three shorter (3.06 Å) and three longer (3.20 Å) Er–Co bond lengths. All Er–P bond lengths are 2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.52 Å. In the second Fe site, Fe is bonded to three Er and four P atoms to form distorted FeEr3P4 tetrahedra that share corners with two equivalent CoErP4 tetrahedra, corners with six equivalent FeEr3P4 tetrahedra, edges with two equivalent FeEr3P4 tetrahedra, edges with two equivalent CoErP4 tetrahedra, faces with two equivalent FeEr3P4 tetrahedra, and faces with two equivalent CoErP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to three Er and four P atoms. There are a spread of Co–P bond distances ranging from 2.23–2.31 Å. In the second Co site, Co is bonded to one Er and four P atoms to form distorted CoErP4 tetrahedra that share corners with two equivalent FeEr3P4 tetrahedra, corners with six equivalent CoErP4 tetrahedra, edges with two equivalent FeEr3P4 tetrahedra, and faces with two equivalent FeEr3P4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.28 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six equivalent Fe and three equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er, three Fe, and four Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Er, four Fe, and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3NiGe2 by Materials Project

Er3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Er–Ni bond length is 2.81 Å. There are a spread of Er–Ge bond distances ranging from 2.94–3.15 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Er–Ni bond lengths are 2.77 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.58 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.92 Å) and two longer (2.99 Å) Er–Ni bond lengths. There are a spread of Er–Ge bond distances ranging from 2.96–3.05 Å. Ni is bonded in a 9-coordinate geometry to six Er and three Ge atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2B6Rh by Materials Project

Er2RhB6 crystallizes in the orthorhombic Pbam 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 Rh and fourteen B atoms. There are a spread of Er–Rh bond distances ranging from 3.06–3.17 Å. There are a spread of Er–B bond distances ranging from 2.72–2.80 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.85 Å) and one longer (2.87 Å) Er–Rh bond lengths. There are a spread of Er–B bond distances ranging from 2.60–2.62 Å. Rh is bonded in a 12-coordinate geometry to five Er and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Er and three B atoms. There are a spread of B–B bond distances ranging from 1.78–2.14 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Rh, and three B atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Rh, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Er4Fe23 by Materials Project

Er4Y2Fe23 crystallizes in the orthorhombic Imm2 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 twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.89–3.04 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.89–3.04 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.91–3.05 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Er, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the third Fe site, Fe is bonded in a distorted q6 geometry to three Er and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to two Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fifth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are two shorter (2.52 Å) and six longer (2.53 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Er, two equivalent Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.94 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to three Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.92 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to two Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.93 Å. In the ninth Fe site, Fe is bonded to three Er, one Y, and eight Fe atoms to form FeYEr3Fe8 cuboctahedra that share corners with four equivalent FeYEr3Fe8 cuboctahedra and faces with eight FeY2Er2Fe8 cuboctahedra. In the tenth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr3Fe34 by Materials Project

Er3YFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.94–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.96–3.26 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.96–3.27 Å. Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.94–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the fourth Fe site, Fe is bonded to two Er, one Y, and nine Fe atoms to form distorted FeYEr2Fe9 cuboctahedra that share corners with fifteen FeYEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeYEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Y, and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeYErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErAl6 by Materials Project

ErYAl6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three 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, faces with three equivalent ErAl12 cuboctahedra, and faces with five YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the third Er site, Er is bonded to twelve Al atoms to form distorted ErAl12 cuboctahedra that share corners with three equivalent YAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.13 Å) Er–Al bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Y–Al bond distances ranging from 3.02–3.13 Å. In the second Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.13 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.13 Å) Y–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Er, one Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Y, and four Al atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Y, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmEr3Fe34 by Materials Project

Er3SmFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.18 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.24 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.25 Å. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.80 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to two Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSmEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeSmEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdEr3Fe34 by Materials Project

Er3NdFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.27 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.29 Å. Nd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.95–3.22 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdErFe10 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the third Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.67 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.77 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.35 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å.

36 MATERIALS SCIENCE↗