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DOE OSTI2020

Materials Data on ErAlNi by Materials Project

AlNiEr crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.83 Å) and one longer (2.91 Å) Er–Ni bond lengths. There are two shorter (3.07 Å) and four longer (3.16 Å) Er–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Al atoms. All Ni–Al bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Ni–Al bond lengths are 2.72 Å. Al is bonded in a 12-coordinate geometry to six equivalent Er, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er2NiAs2 by Materials Project

Er2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 3.01 Å. There are three shorter (2.88 Å) and three longer (3.01 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Er atoms to form edge-sharing AsEr6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ErU by Materials Project

UEr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent U and six equivalent Er atoms to form UEr6U6 cuboctahedra that share corners with eighteen equivalent UEr6U6 cuboctahedra, edges with six equivalent UEr6U6 cuboctahedra, edges with twelve equivalent ErEr6U6 cuboctahedra, faces with eight equivalent UEr6U6 cuboctahedra, and faces with twelve equivalent ErEr6U6 cuboctahedra. All U–U bond lengths are 3.20 Å. All U–Er bond lengths are 3.41 Å. Er is bonded to six equivalent U and six equivalent Er atoms to form ErEr6U6 cuboctahedra that share corners with eighteen equivalent ErEr6U6 cuboctahedra, edges with six equivalent ErEr6U6 cuboctahedra, edges with twelve equivalent UEr6U6 cuboctahedra, faces with eight equivalent ErEr6U6 cuboctahedra, and faces with twelve equivalent UEr6U6 cuboctahedra. All Er–Er bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmEr3 by Materials Project

Er3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent 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 equivalent ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with fourteen equivalent ErPm4Er8 cuboctahedra. All Er–Er bond lengths are 3.54 Å. All Er–Pm bond lengths are 3.54 Å. Pm is bonded to twelve equivalent Er atoms to form PmEr12 cuboctahedra that share corners with twelve equivalent PmEr12 cuboctahedra, edges with twenty-four equivalent ErPm4Er8 cuboctahedra, faces with six equivalent PmEr12 cuboctahedra, and faces with twelve equivalent ErPm4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Mg by Materials Project

MgEr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Er atoms to form MgEr12 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve equivalent ErEr8Mg4 cuboctahedra, edges with eighteen equivalent ErEr8Mg4 cuboctahedra, faces with eight equivalent MgEr12 cuboctahedra, and faces with twelve equivalent ErEr8Mg4 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.48 Å) Mg–Er bond lengths. Er is bonded to four equivalent Mg and eight equivalent Er atoms to form ErEr8Mg4 cuboctahedra that share corners with four equivalent MgEr12 cuboctahedra, corners with fourteen equivalent ErEr8Mg4 cuboctahedra, edges with six equivalent MgEr12 cuboctahedra, edges with twelve equivalent ErEr8Mg4 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Mg4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.42–3.54 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ErGa3Ru by Materials Project

ErRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Er–Ru bond lengths are 3.20 Å. There are eight shorter (2.94 Å) and two longer (3.20 Å) Er–Ga bond lengths. Ru is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted RuEr4Ga8 cuboctahedra that share corners with four equivalent RuEr4Ga8 cuboctahedra, edges with four equivalent GaEr6 octahedra, and faces with eight equivalent RuEr4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Er atoms to form GaEr6 octahedra that share corners with six equivalent GaEr6 octahedra and edges with twelve equivalent RuEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErFeGe2 by Materials Project

ErFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four equivalent Fe and ten Ge atoms. All Er–Fe bond lengths are 3.18 Å. There are a spread of Er–Ge bond distances ranging from 3.11–3.29 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.26–2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er2(Ga3Ir)3 by Materials Project

Er2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ir, and five Ga atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Ga by Materials Project

Er3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Ga atoms to form distorted ErEr8Ga4 cuboctahedra that share corners with twelve equivalent ErEr8Ga4 cuboctahedra, edges with eight equivalent GaEr12 cuboctahedra, edges with sixteen equivalent ErEr8Ga4 cuboctahedra, faces with four equivalent GaEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Ga4 cuboctahedra. All Er–Er bond lengths are 3.30 Å. All Er–Ga bond lengths are 3.30 Å. Ga is bonded to twelve equivalent Er atoms to form GaEr12 cuboctahedra that share corners with twelve equivalent GaEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Ga4 cuboctahedra, faces with six equivalent GaEr12 cuboctahedra, and faces with twelve equivalent ErEr8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on KErF4 by Materials Project

KErF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.56–3.05 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.07 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.08 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–2.90 Å. There are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.15–2.31 Å. In the second Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. In the third Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.13–2.31 Å. In the fourth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. In the fifth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.15–2.31 Å. In the sixth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of edge and corner-sharing FK3Er tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Hg by Materials Project

Er3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Hg atoms to form distorted ErEr8Hg4 cuboctahedra that share corners with twelve equivalent ErEr8Hg4 cuboctahedra, edges with eight equivalent HgEr12 cuboctahedra, edges with sixteen equivalent ErEr8Hg4 cuboctahedra, faces with four equivalent HgEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Hg4 cuboctahedra. All Er–Er bond lengths are 3.37 Å. All Er–Hg bond lengths are 3.37 Å. Hg is bonded to twelve equivalent Er atoms to form HgEr12 cuboctahedra that share corners with twelve equivalent HgEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Hg4 cuboctahedra, faces with six equivalent HgEr12 cuboctahedra, and faces with twelve equivalent ErEr8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on La4(ErS2)11 by Materials Project

La4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.73 Å) Er–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four SLa2Er3 trigonal bipyramids, corners with two SLaEr3 trigonal pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with six SLa2Er3 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, edges with four SLa2Er3 trigonal bipyramids, and an edgeedge with one SLaEr3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa3Er2 trigonal bipyramids, edges with three SLa2Er3 square pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SLaEr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with four SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SLa2Er3 square pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with three SLaEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Er3+ and one La+2.75+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the tenth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with five SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, a cornercorner with one SLaEr3 trigonal pyramid, edges with two equivalent SLa2Er3 square pyramids, and edges with six SLa2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on ErCd2 by Materials Project

ErCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to two equivalent Er and six equivalent Cd atoms to form ErEr2Cd6 hexagonal bipyramids that share corners with two equivalent ErEr2Cd6 hexagonal bipyramids, corners with six equivalent CdEr3Cd5 hexagonal bipyramids, edges with six equivalent ErEr2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdEr3Cd5 hexagonal bipyramids. Both Er–Er bond lengths are 3.21 Å. All Er–Cd bond lengths are 3.15 Å. Cd is bonded to three equivalent Er and five equivalent Cd atoms to form distorted CdEr3Cd5 hexagonal bipyramids that share corners with three equivalent ErEr2Cd6 hexagonal bipyramids, corners with five equivalent CdEr3Cd5 hexagonal bipyramids, edges with nine equivalent ErEr2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdEr3Cd5 hexagonal bipyramids. There are three shorter (3.16 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on HoEr by Materials Project

ErHo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Ho atoms to form ErHo6Er6 cuboctahedra that share corners with eighteen equivalent ErHo6Er6 cuboctahedra, edges with six equivalent ErHo6Er6 cuboctahedra, edges with twelve equivalent HoHo6Er6 cuboctahedra, faces with eight equivalent ErHo6Er6 cuboctahedra, and faces with twelve equivalent HoHo6Er6 cuboctahedra. All Er–Er bond lengths are 3.57 Å. All Er–Ho bond lengths are 3.51 Å. Ho is bonded to six equivalent Er and six equivalent Ho atoms to form HoHo6Er6 cuboctahedra that share corners with eighteen equivalent HoHo6Er6 cuboctahedra, edges with six equivalent HoHo6Er6 cuboctahedra, edges with twelve equivalent ErHo6Er6 cuboctahedra, faces with eight equivalent HoHo6Er6 cuboctahedra, and faces with twelve equivalent ErHo6Er6 cuboctahedra. All Ho–Ho bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Tm by Materials Project

TmEr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Er atoms to form TmEr12 cuboctahedra that share corners with six equivalent TmEr12 cuboctahedra, corners with twelve equivalent ErEr8Tm4 cuboctahedra, edges with eighteen equivalent ErEr8Tm4 cuboctahedra, faces with eight equivalent TmEr12 cuboctahedra, and faces with twelve equivalent ErEr8Tm4 cuboctahedra. There are six shorter (3.47 Å) and six longer (3.57 Å) Tm–Er bond lengths. Er is bonded to four equivalent Tm and eight equivalent Er atoms to form ErEr8Tm4 cuboctahedra that share corners with four equivalent TmEr12 cuboctahedra, corners with fourteen equivalent ErEr8Tm4 cuboctahedra, edges with six equivalent TmEr12 cuboctahedra, edges with twelve equivalent ErEr8Tm4 cuboctahedra, faces with four equivalent TmEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Tm4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.47–3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3NF10 by Materials Project

(Er3F10)2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Er3F10 framework. In the Er3F10 framework, there are six 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 2.18–2.38 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 2.18–2.34 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 2.18–2.38 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 2.18–2.38 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 2.18–2.34 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 2.18–2.35 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the twentieth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuEr by Materials Project

ErEu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Eu atoms to form ErEu6Er6 cuboctahedra that share corners with eighteen equivalent ErEu6Er6 cuboctahedra, edges with six equivalent ErEu6Er6 cuboctahedra, edges with twelve equivalent EuEu6Er6 cuboctahedra, faces with eight equivalent ErEu6Er6 cuboctahedra, and faces with twelve equivalent EuEu6Er6 cuboctahedra. All Er–Er bond lengths are 3.66 Å. All Er–Eu bond lengths are 3.69 Å. Eu is bonded to six equivalent Er and six equivalent Eu atoms to form EuEu6Er6 cuboctahedra that share corners with eighteen equivalent EuEu6Er6 cuboctahedra, edges with six equivalent EuEu6Er6 cuboctahedra, edges with twelve equivalent ErEu6Er6 cuboctahedra, faces with eight equivalent EuEu6Er6 cuboctahedra, and faces with twelve equivalent ErEu6Er6 cuboctahedra. All Eu–Eu bond lengths are 3.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr by Materials Project

ErY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Y atoms to form ErY6Er6 cuboctahedra that share corners with eighteen equivalent ErY6Er6 cuboctahedra, edges with six equivalent ErY6Er6 cuboctahedra, edges with twelve equivalent YY6Er6 cuboctahedra, faces with eight equivalent ErY6Er6 cuboctahedra, and faces with twelve equivalent YY6Er6 cuboctahedra. All Er–Er bond lengths are 3.59 Å. All Er–Y bond lengths are 3.54 Å. Y is bonded to six equivalent Er and six equivalent Y atoms to form YY6Er6 cuboctahedra that share corners with eighteen equivalent YY6Er6 cuboctahedra, edges with six equivalent YY6Er6 cuboctahedra, edges with twelve equivalent ErY6Er6 cuboctahedra, faces with eight equivalent YY6Er6 cuboctahedra, and faces with twelve equivalent ErY6Er6 cuboctahedra. All Y–Y bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗