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DOE OSTI2020

Materials Data on YErIn2 by Materials Project

ErYIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.25 Å. Y is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.25 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErAlAg2 by Materials Project

ErAg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Er–Ag bond lengths are 2.95 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Al atoms. All Ag–Al bond lengths are 2.95 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.

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Materials Data on Er3SiSe2O10F by Materials Project

Er3SiSe2O10F crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- and one F1- atom to form distorted ErO6F pentagonal bipyramids that share a cornercorner with one ErO6F pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, edges with two equivalent ErO6F pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.47 Å. The Er–F bond length is 2.21 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and edges with two equivalent ErO6F pentagonal bipyramids. All Si–O bond lengths are 1.65 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KEr2F7 by Materials Project

KEr2F7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.25 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.29 Å. There are three 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 2.22–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.69 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 2.14–2.43 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and 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 4-coordinate geometry to one K1+ and three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and two Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Er3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaErS3 by Materials Project

ErLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Er–S bond distances ranging from 2.66–2.80 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 octahedral tilt angles are 62°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.72–2.85 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.07 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.09 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one La3+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with three SLaEr3 trigonal pyramids, and edges with two equivalent SLa4Er square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent La3+ atoms. In the third S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, an edgeedge with one SLa3Er2 trigonal bipyramid, and edges with two equivalent SLaEr3 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, a cornercorner with one SLa3Er2 trigonal bipyramid, corners with three SLaEr3 trigonal pyramids, and edges with three equivalent SLa2Er3 square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four La3+ atoms. In the sixth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four equivalent SLa2Er3 square pyramids, and edges with three equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with three SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, an edgeedge with one SLa2Er2 tetrahedra, and edges with two equivalent SLa3Er2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with four SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa3Er2 trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Si3Ni by Materials Project

Er3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.21 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.90–3.05 Å. In the third Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Er–Si bond distances ranging from 2.88–3.03 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.53 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ErPd by Materials Project

ErPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Er–Pd bond lengths are 3.01 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

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Materials Data on ErNi by Materials Project

ErNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–2.90 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Er and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er3CoSi3 by Materials Project

Er3CoSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.84–3.11 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.07 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.85–3.26 Å. Co3+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.34–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Co3+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Co3+, and one Si4- atom. The Si–Si bond length is 2.70 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CsErTa6Cl18 by Materials Project

CsErTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.90 Å) and six longer (3.92 Å) Cs–Cl bond lengths. Er is bonded to six equivalent Cl atoms to form ErCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Er–Cl bond lengths are 2.66 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one ErCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–Cl bond distances ranging from 2.46–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs, one Er, and one Ta atom.

36 MATERIALS SCIENCE↗
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Materials Data on ErRh3C by Materials Project

ErRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Rh atoms to form ErRh12 cuboctahedra that share corners with twelve equivalent ErRh12 cuboctahedra, faces with six equivalent ErRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Er–Rh bond lengths are 2.95 Å. Rh is bonded to four equivalent Er and two equivalent C atoms to form a mixture of distorted edge, corner, and face-sharing RhEr4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.09 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent ErRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on CsEr(TaBr3)6 by Materials Project

CsErTa6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.17 Å) Cs–Br bond lengths. Er is bonded in an octahedral geometry to six equivalent Br atoms. All Er–Br bond lengths are 2.83 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Er, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Er3(PS4)4 by Materials Project

Rb3Er3(PS4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.99 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.02 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.09 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Er3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Rb1+, two Er3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, two Er3+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ErZrSb by Materials Project

ErZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ErSb5 trigonal bipyramids. There are four shorter (3.09 Å) and one longer (3.13 Å) Er–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeErS3 by Materials Project

ErCeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.62–2.77 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.73–2.81 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.07 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four equivalent SCe2Er2 tetrahedra, corners with four SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, edges with four SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe2Er3 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, an edgeedge with one SCe2Er2 tetrahedra, and edges with five SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four Ce3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with three equivalent SCe2Er2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with four SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe3Er2 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe4Er square pyramids, corners with four equivalent SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, edges with five SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCe3Er2 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, and edges with three equivalent SCe2Er3 square pyramids.

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Materials Data on YbErPt2 by Materials Project

YbErPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Yb–Pt bond lengths are 2.99 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Er–Pt bond lengths are 2.99 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErMgZn2 by Materials Project

MgErZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 2.94 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 2.94 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2S3 by Materials Project

Er2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.70–3.13 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.96 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Er3+ atoms. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted face, edge, and corner-sharing SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted face, edge, and corner-sharing SEr5 square pyramids.

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