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DOE OSTI2020

Materials Data on NdErFe14B by Materials Project

ErNdFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to one Er, two equivalent Nd, sixteen Fe, and one B atom. The Er–Er bond length is 3.59 Å. Both Er–Nd bond lengths are 3.76 Å. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. The Er–B bond length is 2.87 Å. Nd is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.22 Å. Both Nd–B bond lengths are 3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Nd, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.51 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Nd, and ten Fe atoms. There are one shorter (2.46 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Er, two equivalent Nd, and eight Fe atoms to form corner-sharing FeNd2Er2Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. B is bonded in a 6-coordinate geometry to one Er, two equivalent Nd, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGe2Pt by Materials Project

ErPtGe2 crystallizes in the orthorhombic Immm 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 six equivalent Pt and eight Ge atoms. There are four shorter (3.20 Å) and two longer (3.33 Å) Er–Pt bond lengths. There are six shorter (3.00 Å) and two longer (3.07 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Er–Pt bond lengths are 3.25 Å. There are a spread of Er–Ge bond distances ranging from 3.23–3.46 Å. Pt is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Er, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.43 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGe2Ir by Materials Project

ErIrGe2 crystallizes in the orthorhombic Immm 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 six equivalent Ir and nine Ge atoms. There are four shorter (3.23 Å) and two longer (3.29 Å) Er–Ir bond lengths. There are a spread of Er–Ge bond distances ranging from 2.94–3.51 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Er–Ir bond lengths are 3.16 Å. There are a spread of Er–Ge bond distances ranging from 3.23–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Er, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Er and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Mg24 by Materials Project

Mg24Er5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Er atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.41 Å. There are three shorter (3.46 Å) and one longer (3.57 Å) Mg–Er bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Er atoms. There are two shorter (3.31 Å) and four longer (3.34 Å) Mg–Mg bond lengths. There are one shorter (3.22 Å) and one longer (3.65 Å) Mg–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to fifteen Mg and one Er atom. The Er–Er bond length is 3.63 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2TiO5 by Materials Project

Er2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.42 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.39 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.12–2.37 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.68 Å. In the fifth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Er–O bond distances ranging from 2.13–2.42 Å. In the sixth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.45 Å. In the seventh Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.12–2.71 Å. In the eighth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.63 Å. In the ninth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.14–2.52 Å. In the tenth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the eleventh Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 hexagonal pyramid, corners with two equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Er–O bond distances ranging from 2.19–2.56 Å. In the twelfth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.65 Å. In the thirteenth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–O bond distances ranging from 2.16–2.44 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.56 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, and edges with two equivalent ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one ErO7 hexagonal pyramid, corners with five TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO7 hexagonal pyramid, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ti–O bond distances ranging from 1.87–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OEr2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with eight OEr2Ti2 tetrahedra and edges with two OEr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the sixth O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with seven OEr3Ti tetrahedra, a cornercorner with one OEr2Ti2 trigonal pyramid, and an edgeedge with one OEr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with twelve OEr4 tetrahedra and an edgeedge with one OEr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr2Ti2 tetrahedra and an edgeedge with one OEr4 tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with eight OEr3Ti tetrahedra and edges with two OEr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with five OEr3Ti tetrahedra and edges with five OEr4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form corner-sharing OEr3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded to four Er3+ atoms to form distorted OEr4 tetrahedra that share corners with four OEr4 tetrahedra, corners with four equivalent OEr2Ti2 trigonal pyramids, and an edgeedge with one OEr3Ti tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr3Ti tetrahedra and an edgeedge with one OEr4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with three OEr4 tetrahedra, an edgeedge with one OEr4 tetrahedra, and edges with two equivalent OEr2Ti2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 trigonal pyramids that share corners with three OEr4 tetrahedra, corners with two equivalent OEr2Ti2 trigonal pyramids, and edges with two OEr3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr4 tetrahedra and edges with two equivalent OEr2Ti2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CdSe4 by Materials Project

Er2CdSe4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.70 Å) and one longer (2.72 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three ErSe4 tetrahedra, corners with three CdSe4 tetrahedra, edges with two CdSe6 octahedra, and edges with four equivalent ErSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.83–2.88 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe4 tetrahedra, corners with five CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five ErSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.83–2.88 Å. In the fourth Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (2.70 Å) and one longer (2.73 Å) Er–Se bond lengths. In the fifth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the sixth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) Er–Se bond lengths. In the seventh Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the eighth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the ninth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. In the tenth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe4 tetrahedra, corners with four CdSe4 tetrahedra, an edgeedge with one CdSe6 octahedra, and edges with five ErSe6 octahedra. There are two shorter (2.84 Å) and four longer (2.85 Å) Er–Se bond lengths. In the eleventh Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six CdSe4 tetrahedra and edges with six ErSe6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) Er–Se bond lengths. There are eleven inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with nine ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.68 Å) and one longer (2.74 Å) Cd–Se bond lengths. In the third Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent ErSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six ErSe6 octahedra. There are three shorter (2.82 Å) and three longer (2.91 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three equivalent ErSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and edges with six ErSe6 octahedra. There are three shorter (2.83 Å) and three longer (2.90 Å) Cd–Se bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. In the seventh Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. In the eighth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–Se bond lengths are 2.70 Å. In the ninth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cd–Se bond lengths are 2.70 Å. In the tenth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with twelve ErSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the third Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SeEr3Cd trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er3+ and two Cd2+ atoms. In the fifth Se2- site, Se2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the eighth Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing SeEr3Cd trigonal pyramids. In the ninth Se2- site, Se2- is bonded to four Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. The Se–Er bond length is 2.85 Å. The Se–Cd bond length is 2.70 Å. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. The Se–Er bond length is 2.85 Å. In the seventeenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Er3+ and one Cd2+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cd2+ atom. In the twenty-first Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Er3+ and one Cd2+ atom. The Se–Cd bond length is 2.70 Å. In the twenty-second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cd2+ atom. In the twenty-third Se2- site, Se2- is bonded to three Er3+ and one Cd2+ atom to form distorted SeEr3Cd trigonal pyramids that share corners with three SeEr4 trigonal pyramids and edges with three SeEr3Cd trigonal pyramids. In the twenty-fourth Se2- site, Se2- is bonded to three equivalent Er3+ and one Cd2+ atom to form distorted edge-sharing SeEr3Cd trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Si4 by Materials Project

Er5Si4 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 seven Si atoms. There are a spread of Er–Si bond distances ranging from 3.00–3.65 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 2.82–3.00 Å. In the third Er site, Er is bonded to six Si atoms to form distorted corner-sharing ErSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Er–Si bond distances ranging from 2.87–3.26 Å. There are three 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 2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom. The Si–Si bond length is 2.54 Å. In the third 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 ErNiGe2 by Materials Project

ErNiGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to six equivalent Ni and eight Ge atoms. There are four shorter (3.10 Å) and two longer (3.18 Å) Er–Ni bond lengths. There are a spread of Er–Ge bond distances ranging from 2.90–2.94 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Er–Ni bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.16–3.28 Å. Ni is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Er, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl3 by Materials Project

Al3Er crystallizes in the trigonal R-3m 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, corners with twelve equivalent AlEr4Al8 cuboctahedra, edges with six equivalent AlEr4Al8 cuboctahedra, faces with six equivalent AlEr4Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.03 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 AlEr4Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, edges with twelve equivalent AlEr4Al8 cuboctahedra, faces with seven ErAl12 cuboctahedra, and faces with nine equivalent AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.01–3.03 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with fifteen AlEr4Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Er and eight Al atoms to form distorted AlEr4Al8 cuboctahedra that share corners with two equivalent ErAl12 cuboctahedra, corners with ten AlEr4Al8 cuboctahedra, edges with seven ErAl12 cuboctahedra, edges with eight equivalent AlEr4Al8 cuboctahedra, faces with four ErAl12 cuboctahedra, and faces with ten AlEr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.94–3.06 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Er and six Al atoms. There are two shorter (2.73 Å) and two longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Er and eight Al atoms to form distorted AlEr4Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with fourteen AlEr4Al8 cuboctahedra, edges with four equivalent AlEr4Al8 cuboctahedra, edges with six ErAl12 cuboctahedra, faces with four ErAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. All Al–Al bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mg by Materials Project

Er2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight Er atoms. There are a spread of Mg–Er bond distances ranging from 3.30–3.34 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Mg and six Er atoms to form a mixture of distorted corner, edge, and face-sharing ErEr6Mg6 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.60 Å. In the second Er site, Er is bonded to two equivalent Mg and ten Er atoms to form a mixture of distorted corner, edge, and face-sharing ErEr10Mg2 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.60 Å) Er–Er bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErSn by Materials Project

LiErSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Er and four Sn atoms. There are a spread of Li–Er bond distances ranging from 3.11–3.41 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.21 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Er and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.44 Å) Li–Er bond lengths. There are three shorter (2.73 Å) and one longer (2.95 Å) Li–Sn bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.33 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.35 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Er atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3Ni by Materials Project

Er2NiGa3 crystallizes in the monoclinic Cm 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 Ni and nine Ga atoms. There are two shorter (3.16 Å) and one longer (3.18 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.96–3.23 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.98–3.35 Å. Ni is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ni, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Pt4 by Materials Project

Er5Pt4 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 six Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.81–3.00 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.94–3.31 Å. In the third Er site, Er is bonded to six Pt atoms to form distorted corner-sharing ErPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Er–Pt bond distances ranging from 2.78–3.17 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Er and one Pt atom. The Pt–Pt bond length is 2.78 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Er atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Er and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Th by Materials Project

ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Er atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent ThEr6Th6 cuboctahedra, corners with twelve equivalent ErEr12 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve equivalent ErEr9Th3 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Er bond lengths are 3.56 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with six equivalent ErEr12 cuboctahedra, corners with twelve equivalent ThEr6Th6 cuboctahedra, edges with eighteen ErEr12 cuboctahedra, faces with two equivalent ThEr6Th6 cuboctahedra, and faces with eighteen ErEr12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Er–Er bond lengths. In the second Er site, Er is bonded to three equivalent Th and nine Er atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent ErEr9Th3 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr12 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Er–Er bond lengths are 3.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Mg by Materials Project

MgEr3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Er atoms. All Mg–Er bond lengths are 3.36 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Mg and eight Er atoms to form a mixture of edge, face, and corner-sharing ErEr8Mg4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.52 Å) Er–Er bond lengths. In the second Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with four equivalent ErEr12 cuboctahedra, edges with sixteen equivalent ErEr8Mg4 cuboctahedra, and faces with sixteen ErEr8Mg4 cuboctahedra. All Er–Er bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErMn4Co13 by Materials Project

ErPrMn4Co13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (2.99 Å) and two longer (3.26 Å) Er–Mn bond lengths. There are a spread of Er–Co bond distances ranging from 2.98–3.27 Å. Pr is bonded in a 10-coordinate geometry to one Mn and sixteen Co atoms. The Pr–Mn bond length is 3.04 Å. There are a spread of Pr–Co bond distances ranging from 2.99–3.32 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Co bond distances ranging from 2.50–2.76 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Pr, three Mn, and ten Co atoms. Both Mn–Mn bond lengths are 2.59 Å. There are a spread of Mn–Co bond distances ranging from 2.52–2.75 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Er, two Mn, and eight Co atoms. There are a spread of Mn–Co bond distances ranging from 2.40–2.45 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.52–2.67 Å. In the fourth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPr2ErMn2Co7 cuboctahedra. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Er, two equivalent Pr, three Mn, and six Co atoms to form distorted CoPr2ErMn3Co6 cuboctahedra that share corners with ten CoPr2ErMn3Co6 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrEr2Mn2Co7 cuboctahedra. The Co–Co bond length is 2.43 Å. In the seventh Co site, Co is bonded to two equivalent Er, one Pr, three Mn, and six Co atoms to form distorted CoPrEr2Mn3Co6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr2ErMn3Co6 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the eighth Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, two Mn, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3ErFe34 by Materials Project

ErNd3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.28 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first 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 2.40–2.75 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.75 Å. In the fifth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with sixteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with fourteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.44 Å. In the sixth Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the seventh Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the eighth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with sixteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with thirteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.46 Å. In the ninth Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with five FeNd3Fe9 cuboctahedra, and faces with fifteen FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the tenth 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 2.44–2.62 Å. In the eleventh 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 2.27–2.67 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the thirteenth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with four FeNd2ErFe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the fifteenth Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNdEr2Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNdEr2Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNdEr2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the eighteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with eighteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Ge4 by Materials Project

Er5Ge4 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 six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.83–3.02 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.94–3.44 Å. In the third Er site, Er is bonded to six Ge atoms to form corner-sharing ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Er–Ge bond distances ranging from 2.90–3.12 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom.

36 MATERIALS SCIENCE↗