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DOE OSTI2020

Materials Data on Er2SiSO4 by Materials Project

Er2SiSO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.37–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. Both Er–S bond lengths are 2.76 Å. There are a spread of Er–O bond distances ranging from 2.24–2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Er2B2Cl2O5 by Materials Project

Er2B2O5Cl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form ErCl2O5 pentagonal bipyramids that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Er–O bond distances ranging from 2.24–2.52 Å. Both Er–Cl bond lengths are 2.66 Å. In the second Er3+ site, Er3+ is bonded to four O2- and two equivalent Cl1- atoms to form ErCl2O4 octahedra that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O4 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Er–O bond distances ranging from 2.17–2.27 Å. Both Er–Cl bond lengths are 2.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er3O2F5 by Materials Project

Er3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.22 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.26 Å) and two longer (2.32 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.26–2.50 Å. O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErRu3 by Materials Project

ErRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ru atoms to form a mixture of edge, corner, and face-sharing ErRu12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.86 Å) Er–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Er atoms to form a mixture of distorted edge and corner-sharing RuEr4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErH by Materials Project

H(Er) is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to six equivalent H atoms to form a mixture of edge and corner-sharing ErH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–H bond lengths are 2.44 Å. H is bonded to six equivalent Er atoms to form a mixture of edge and corner-sharing HEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on ErZn5 by Materials Project

ErZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.05 Å) and twelve longer (3.38 Å) Er–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form a mixture of corner, edge, and face-sharing ZnEr4Zn8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErB4 by Materials Project

ErB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of Er–B bond distances ranging from 2.54–2.76 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Er and four B atoms. There is two shorter (1.68 Å) and two longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 5-coordinate geometry to four equivalent Er and one B atom. The B–B bond length is 1.55 Å. In the third B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.61 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er4Si2S3O7 by Materials Project

Er4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.84 Å) and two longer (2.86 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.35–2.51 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.75 Å) and one longer (2.78 Å) Er–S bond lengths. There are one shorter (2.27 Å) and two longer (2.42 Å) Er–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SEr4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Er3+ and twelve O2- atoms. There are eight shorter (3.15 Å) and four longer (3.18 Å) S–O bond lengths. In the second S2- site, S2- is bonded to four equivalent Er3+ and two equivalent O2- atoms to form distorted SEr4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Er3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Zr3O12 by Materials Project

Zr3Er4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first 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 2.19–2.64 Å. In the second 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 2.23–2.59 Å. In the third 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 2.19–2.51 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 2.21–2.60 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr2Zr2 tetrahedra and edges with three OEr3Zr tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form distorted OEr2Zr2 tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCd3 by Materials Project

ErCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.19–3.63 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.34 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Er and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2TiO5 by Materials Project

Er2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.79–2.36 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.53–2.32 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.55–2.34 Å. In the fourth Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.78–2.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.66–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.26–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to two Er3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Bi2O7 by Materials Project

Er2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three BiO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, and edges with three BiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.20–2.45 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three BiO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, and edges with three BiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.21–2.44 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three BiO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, and edges with three BiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.21–2.44 Å. In the fourth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three BiO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, and edges with three BiO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.19–2.45 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, a cornercorner with one BiO5 trigonal bipyramid, edges with three ErO7 pentagonal bipyramids, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, a cornercorner with one BiO5 trigonal bipyramid, edges with three ErO7 pentagonal bipyramids, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.26 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, a cornercorner with one BiO5 trigonal bipyramid, edges with three ErO7 pentagonal bipyramids, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.38 Å. In the fourth Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, a cornercorner with one BiO5 trigonal bipyramid, edges with three ErO7 pentagonal bipyramids, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.32 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Er3+ and two Bi4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to three Er3+ and one Bi4+ atom to form a mixture of distorted edge and corner-sharing OEr3Bi tetrahedra. In the third O2- site, O2- is bonded to two Er3+ and two Bi4+ atoms to form distorted OEr2Bi2 tetrahedra that share corners with four OEr3Bi tetrahedra, edges with three OEr3Bi tetrahedra, and an edgeedge with one OEr2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Er3+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded to three Er3+ and one Bi4+ atom to form distorted OEr3Bi tetrahedra that share corners with six OEr3Bi tetrahedra, edges with three OEr2Bi2 tetrahedra, and an edgeedge with one OEr2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Er3+ and one Bi4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Er3+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Bi4+ atom to form distorted OEr3Bi tetrahedra that share corners with five OEr3Bi tetrahedra, a cornercorner with one OEr2Bi2 trigonal pyramid, edges with three OEr3Bi tetrahedra, and an edgeedge with one OEr2Bi2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Er3+ and one Bi4+ atom. In the twelfth O2- site, O2- is bonded to two Er3+ and two Bi4+ atoms to form distorted OEr2Bi2 tetrahedra that share corners with four OEr2Bi2 tetrahedra and edges with four OEr3Bi tetrahedra. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Bi4+ atom to form distorted OEr3Bi tetrahedra that share corners with five OEr3Bi tetrahedra, a cornercorner with one OEr2Bi2 trigonal pyramid, and edges with four OEr2Bi2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Er3+ and two Bi4+ atoms to form distorted OEr2Bi2 tetrahedra that share corners with two OEr3Bi tetrahedra, corners with two equivalent OEr2Bi2 trigonal pyramids, and edges with four OEr3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNi5 by Materials Project

ErNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.79 Å) and twelve longer (3.12 Å) Er–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiEr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. All Ni–Ni bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2S2O by Materials Project

Er2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Er–S bond distances ranging from 2.72–2.93 Å. The Er–O bond length is 2.23 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to three S2- and three equivalent O2- atoms. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. There are two shorter (2.24 Å) and one longer (2.27 Å) Er–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2S3 by Materials Project

Er2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first 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 equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.64–2.75 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 2.78–3.00 Å. In the third 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 37–51°. There are a spread of Er–S bond distances ranging from 2.67–2.92 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 octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.65–2.75 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr5 square pyramids, corners with two equivalent SEr5 trigonal bipyramids, a cornercorner with one SEr4 trigonal pyramid, an edgeedge with one SEr5 square pyramid, edges with seven SEr5 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with two equivalent SEr5 square pyramids, corners with four SEr5 trigonal bipyramids, corners with four SEr4 trigonal pyramids, edges with three equivalent SEr5 square pyramids, and edges with two equivalent SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 square pyramids that share corners with six SEr5 trigonal bipyramids, corners with five SEr4 trigonal pyramids, edges with four equivalent SEr5 square pyramids, edges with two SEr5 trigonal bipyramids, and edges with three equivalent SEr4 trigonal pyramids. In the fifth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with two equivalent SEr5 square pyramids, corners with two equivalent SEr5 trigonal bipyramids, corners with seven SEr4 trigonal pyramids, an edgeedge with one SEr5 square pyramid, edges with five SEr5 trigonal bipyramids, and an edgeedge with one SEr4 trigonal pyramid. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent SEr5 square pyramids, corners with four equivalent SEr5 trigonal bipyramids, corners with four SEr4 trigonal pyramids, an edgeedge with one SEr5 trigonal bipyramid, and edges with two equivalent SEr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErAl2 by Materials Project

Y(Er)Al2 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 Al atoms. All Er–Al bond lengths are 3.11 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Y–Al bond lengths are 3.11 Å. Al is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Er by Materials Project

ErLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve La atoms to form ErLa12 cuboctahedra that share corners with four equivalent ErLa12 cuboctahedra, corners with eight equivalent LaLa8Er4 cuboctahedra, edges with eight equivalent ErLa12 cuboctahedra, edges with sixteen equivalent LaLa8Er4 cuboctahedra, faces with four equivalent ErLa12 cuboctahedra, and faces with fourteen LaLa8Er4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Er–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Er and eight La atoms to form LaLa8Er4 cuboctahedra that share corners with twelve equivalent LaLa8Er4 cuboctahedra, edges with eight equivalent ErLa12 cuboctahedra, edges with sixteen LaLa8Er4 cuboctahedra, faces with four equivalent ErLa12 cuboctahedra, and faces with fourteen LaLa8Er4 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.69 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Er and eight equivalent La atoms to form LaLa8Er4 cuboctahedra that share corners with four equivalent LaLa8Er4 cuboctahedra, corners with eight equivalent ErLa12 cuboctahedra, edges with twenty-four LaLa8Er4 cuboctahedra, faces with six equivalent ErLa12 cuboctahedra, and faces with twelve LaLa8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Er by Materials Project

ErTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Tb atoms to form ErTb12 cuboctahedra that share corners with four equivalent ErTb12 cuboctahedra, corners with eight equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen equivalent TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen TbTb8Er4 cuboctahedra. All Er–Tb bond lengths are 3.55 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Er and eight Tb atoms to form TbTb8Er4 cuboctahedra that share corners with twelve equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen TbTb8Er4 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to four equivalent Er and eight equivalent Tb atoms to form TbTb8Er4 cuboctahedra that share corners with four equivalent TbTb8Er4 cuboctahedra, corners with eight equivalent ErTb12 cuboctahedra, edges with twenty-four TbTb8Er4 cuboctahedra, faces with six equivalent ErTb12 cuboctahedra, and faces with twelve TbTb8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗