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DOE OSTI2020

Materials Data on ErMg5 by Materials Project

Mg5Er is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ErEr2Mg10 cuboctahedra, edges with ten MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Er atoms to form MgEr4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. All Mg–Er bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ErEr2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Er bond lengths are 3.34 Å. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Er–Er bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmEr3 by Materials Project

Er3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with twelve equivalent ErPm4Er8 cuboctahedra, edges with eight equivalent PmEr12 cuboctahedra, edges with sixteen ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with fourteen ErPm4Er8 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Pm bond lengths are 3.55 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent ErPm4Er8 cuboctahedra, corners with eight equivalent PmEr12 cuboctahedra, edges with twenty-four ErPm4Er8 cuboctahedra, faces with six equivalent PmEr12 cuboctahedra, and faces with twelve ErPm4Er8 cuboctahedra. All Er–Pm bond lengths are 3.55 Å. Pm is bonded to twelve Er atoms to form PmEr12 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with eight equivalent ErPm4Er8 cuboctahedra, edges with eight equivalent PmEr12 cuboctahedra, edges with sixteen equivalent ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with fourteen ErPm4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga8Ir3 by Materials Project

Er3Ir3Ga8 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 to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.23 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.99 Å) Er–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Er–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Er and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.60 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Al3Fe14 by Materials Project

Er2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first 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 2.86–3.26 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.14 Å. All Er–Al bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.89 Å. All Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and two equivalent Al atoms. There are three shorter (2.49 Å) and two longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Er, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted face and corner-sharing AlEr2Fe10 cuboctahedra.

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Materials Data on Er3Pb by Materials Project

Er3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pb atoms to form distorted ErEr8Pb4 cuboctahedra that share corners with twelve equivalent ErEr8Pb4 cuboctahedra, edges with eight equivalent ErEr8Pb4 cuboctahedra, edges with eight equivalent PbEr12 cuboctahedra, faces with four equivalent PbEr12 cuboctahedra, and faces with ten equivalent ErEr8Pb4 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.52 Å) Er–Er bond lengths. All Er–Pb bond lengths are 3.52 Å. In the second Er site, Er is bonded in a square co-planar geometry to eight equivalent Er and four equivalent Pb atoms. All Er–Pb bond lengths are 3.29 Å. Pb is bonded to twelve Er atoms to form PbEr12 cuboctahedra that share corners with four equivalent PbEr12 cuboctahedra, edges with eight equivalent PbEr12 cuboctahedra, edges with sixteen equivalent ErEr8Pb4 cuboctahedra, faces with four equivalent PbEr12 cuboctahedra, and faces with eight equivalent ErEr8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ge2Ru by Materials Project

Er2RuGe2 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 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Er–Ru bond distances ranging from 3.05–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.41 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Er–Ru bond lengths are 3.27 Å. There are a spread of Er–Ge bond distances ranging from 2.90–3.17 Å. Ru is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er, one Ru, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Sn5 by Materials Project

Er2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.48 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.45 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Sn atoms. There are one shorter (2.94 Å) and four longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Er and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ge by Materials Project

Er3Ge is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Ge atoms to form distorted ErEr8Ge4 cuboctahedra that share corners with twelve equivalent ErEr8Ge4 cuboctahedra, edges with eight equivalent ErEr8Ge4 cuboctahedra, edges with eight equivalent GeEr12 cuboctahedra, faces with four equivalent GeEr12 cuboctahedra, and faces with ten equivalent ErEr8Ge4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.39 Å) Er–Er bond lengths. All Er–Ge bond lengths are 3.39 Å. In the second Er site, Er is bonded in a square co-planar geometry to eight equivalent Er and four equivalent Ge atoms. All Er–Ge bond lengths are 3.16 Å. Ge is bonded to twelve Er atoms to form GeEr12 cuboctahedra that share corners with four equivalent GeEr12 cuboctahedra, edges with eight equivalent GeEr12 cuboctahedra, edges with sixteen equivalent ErEr8Ge4 cuboctahedra, faces with four equivalent GeEr12 cuboctahedra, and faces with eight equivalent ErEr8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2NiAs2 by Materials Project

Er2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 2.90 Å. There are three shorter (2.87 Å) and three longer (3.04 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 3.13 Å. There are three shorter (2.90 Å) and three longer (2.99 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent As atoms. All Ni–As bond lengths are 2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms. In the second As site, As is bonded to six Er atoms to form edge-sharing AsEr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er12In3Fe2 by Materials Project

Er12Fe2In3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Er–Fe bond lengths are 2.82 Å. Both Er–In bond lengths are 3.43 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to one Fe and three In atoms. The Er–Fe bond length is 2.93 Å. There are a spread of Er–In bond distances ranging from 3.09–3.72 Å. Fe is bonded in a 9-coordinate geometry to eight Er and one Fe atom. The Fe–Fe bond length is 2.18 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the second In site, In is bonded to twelve Er atoms to form a mixture of distorted face and corner-sharing InEr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga9Pt2 by Materials Project

Er3Pt2Ga9 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 to twelve Ga atoms to form ErGa12 cuboctahedra that share edges with two equivalent GaEr4Ga4Pt4 cuboctahedra and faces with two equivalent ErGa12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.24 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Er–Pt bond lengths are 3.05 Å. There are a spread of Er–Ga bond distances ranging from 3.07–3.46 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.84 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er, four equivalent Pt, and four equivalent Ga atoms to form GaEr4Ga4Pt4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent GaEr4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.68 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrEr3 by Materials Project

Er3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen equivalent ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.53–3.67 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve equivalent ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. Pr is bonded to twelve Er atoms to form PrEr12 cuboctahedra that share corners with six equivalent PrEr12 cuboctahedra, corners with twelve ErPr4Er8 cuboctahedra, edges with eighteen ErPr4Er8 cuboctahedra, faces with eight equivalent PrEr12 cuboctahedra, and faces with twelve ErPr4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMnSn2 by Materials Project

ErMnSn2 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 8-coordinate geometry to eight Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.06–3.33 Å. In the second Er site, Er is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing ErSn7 pentagonal bipyramids. There are a spread of Er–Sn bond distances ranging from 3.03–3.28 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.88 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.78–2.86 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Er and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Er and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Er and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Er and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Er, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr3 by Materials Project

Er3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with twelve equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.53 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.52 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with four equivalent ErCe4Er8 cuboctahedra, corners with eight equivalent CeEr12 cuboctahedra, edges with twenty-four ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve ErCe4Er8 cuboctahedra. All Er–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Er atoms to form CeEr12 cuboctahedra that share corners with four equivalent CeEr12 cuboctahedra, corners with eight equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga2Ge3 by Materials Project

Er3Ga2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to four equivalent Ga and five Ge atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Er–Ga bond lengths. There are a spread of Er–Ge bond distances ranging from 2.87–3.30 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to four equivalent Ga and six Ge atoms. There are two shorter (3.06 Å) and two longer (3.14 Å) Er–Ga bond lengths. There are a spread of Er–Ge bond distances ranging from 2.96–3.19 Å. Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. The Ga–Ga bond length is 2.81 Å. There are two shorter (2.68 Å) and one longer (2.81 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga8Rh3 by Materials Project

Er3Rh3Ga8 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 to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Er–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.15 Å) Er–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Er and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.59 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Rh, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe14Si3 by Materials Project

Er2Fe14Si3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first 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 2.86–3.24 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Si atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.07 Å. All Er–Si bond lengths are 3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.80 Å. All Fe–Si bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. Both Fe–Si bond lengths are 2.43 Å. In the third Fe site, Fe is bonded to three Er, seven Fe, and two equivalent Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with five equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with three equivalent SiEr2Fe10 cuboctahedra, edges with five equivalent FeEr3Fe7Si2 cuboctahedra, faces with two equivalent SiEr2Fe10 cuboctahedra, and faces with eight equivalent FeEr3Fe7Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Er and ten Fe atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with four equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with six equivalent FeEr3Fe7Si2 cuboctahedra, faces with four equivalent FeEr3Fe7Si2 cuboctahedra, and faces with six equivalent SiEr2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ErNi4B by Materials Project

ErNi4B crystallizes in the hexagonal P6/mmm 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 equivalent Ni and six equivalent B atoms. All Er–Ni bond lengths are 2.86 Å. All Er–B bond lengths are 2.85 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

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