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DOE OSTI2020

Materials Data on ErSn3 by Materials Project

ErSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Sn atoms to form ErSn12 cuboctahedra that share corners with twelve equivalent ErSn12 cuboctahedra, edges with twenty-four equivalent SnEr4Sn8 cuboctahedra, faces with six equivalent ErSn12 cuboctahedra, and faces with twelve equivalent SnEr4Sn8 cuboctahedra. All Er–Sn bond lengths are 3.33 Å. Sn is bonded to four equivalent Er and eight equivalent Sn atoms to form distorted SnEr4Sn8 cuboctahedra that share corners with twelve equivalent SnEr4Sn8 cuboctahedra, edges with eight equivalent ErSn12 cuboctahedra, edges with sixteen equivalent SnEr4Sn8 cuboctahedra, faces with four equivalent ErSn12 cuboctahedra, and faces with fourteen equivalent SnEr4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl4Ge2Au by Materials Project

ErAuAl4Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Ge atoms to form ErGe6 octahedra that share corners with twelve AlGe3Au tetrahedra, edges with six equivalent ErGe6 octahedra, and edges with six equivalent AlGe3Au tetrahedra. All Er–Ge bond lengths are 2.97 Å. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.58 Å) and two longer (2.60 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Au and three equivalent Ge atoms to form AlGe3Au tetrahedra that share corners with three equivalent ErGe6 octahedra, corners with ten AlGe3Au tetrahedra, edges with three equivalent ErGe6 octahedra, and edges with three equivalent AlGeAu3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Ge bond lengths are 2.59 Å. In the second Al site, Al is bonded to three equivalent Au and one Ge atom to form distorted AlGeAu3 tetrahedra that share corners with three equivalent ErGe6 octahedra, corners with twelve AlGe3Au tetrahedra, and edges with six AlGe3Au tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Al–Ge bond length is 2.65 Å. Ge is bonded to three equivalent Er and four Al atoms to form a mixture of distorted edge and corner-sharing GeEr3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Sb3 by Materials Project

Er4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are three shorter (3.05 Å) and three longer (3.28 Å) Er–Sb bond lengths. Sb is bonded to eight equivalent Er atoms to form a mixture of distorted face, edge, and corner-sharing SbEr8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTe by Materials Project

ErTe 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 Te atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Te bond lengths are 3.05 Å. Te is bonded to six equivalent Er atoms to form a mixture of edge and corner-sharing TeEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3FeSi3 by Materials Project

Er3FeSi3 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 FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.83–3.13 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 2.86–3.23 Å. In the third 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. Fe3+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.46 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.80 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Fe3+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErIn3 by Materials Project

ErIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent In atoms to form ErIn12 cuboctahedra that share corners with twelve equivalent ErIn12 cuboctahedra, edges with twenty-four equivalent InEr4In8 cuboctahedra, faces with six equivalent ErIn12 cuboctahedra, and faces with twelve equivalent InEr4In8 cuboctahedra. All Er–In bond lengths are 3.28 Å. In is bonded to four equivalent Er and eight equivalent In atoms to form distorted InEr4In8 cuboctahedra that share corners with twelve equivalent InEr4In8 cuboctahedra, edges with eight equivalent ErIn12 cuboctahedra, edges with sixteen equivalent InEr4In8 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with fourteen equivalent InEr4In8 cuboctahedra. All In–In bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErB6 by Materials Project

ErB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Er–B bond lengths are 3.00 Å. B is bonded in a 1-coordinate geometry to four equivalent Er and five equivalent B atoms. There is one shorter (1.62 Å) and four longer (1.74 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ErSe2)3 by Materials Project

Er3SmSe6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with two equivalent ErSe7 pentagonal bipyramids, and edges with four equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Er–Se bond distances ranging from 2.77–2.88 Å. In the second Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with three ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Er–Se bond distances ranging from 2.81–3.05 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, a cornercorner with one ErSe7 pentagonal bipyramid, edges with four equivalent ErSe6 octahedra, and edges with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Er–Se bond distances ranging from 2.79–2.88 Å. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.99–3.13 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Er3+ and one Sm3+ atom to form distorted SeSmEr3 trigonal pyramids that share corners with two equivalent SeSm2Er3 square pyramids, corners with four SeSm3Er2 trigonal bipyramids, corners with two equivalent SeSmEr3 trigonal pyramids, edges with three equivalent SeSm2Er3 square pyramids, and edges with two equivalent SeSm3Er2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and two equivalent Sm3+ atoms to form distorted SeSm2Er3 square pyramids that share corners with six SeSm2Er3 trigonal bipyramids, corners with two equivalent SeSmEr3 trigonal pyramids, edges with four equivalent SeSm2Er3 square pyramids, edges with two SeSm2Er3 trigonal bipyramids, and edges with three equivalent SeSmEr3 trigonal pyramids. In the third Se2- site, Se2- is bonded to two equivalent Er3+ and three equivalent Sm3+ atoms to form distorted SeSm3Er2 trigonal bipyramids that share corners with four equivalent SeSm2Er3 square pyramids, corners with two equivalent SeSm2Er3 trigonal bipyramids, a cornercorner with one SeSmEr3 trigonal pyramid, an edgeedge with one SeSm2Er3 square pyramid, edges with seven SeSm3Er2 trigonal bipyramids, and edges with two equivalent SeSmEr3 trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the sixth Se2- site, Se2- is bonded to three Er3+ and two equivalent Sm3+ atoms to form distorted SeSm2Er3 trigonal bipyramids that share corners with two equivalent SeSm2Er3 square pyramids, corners with two equivalent SeSm3Er2 trigonal bipyramids, corners with three equivalent SeSmEr3 trigonal pyramids, an edgeedge with one SeSm2Er3 square pyramid, and edges with five SeSm3Er2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ErS2)3 by Materials Project

Er3SmS6 crystallizes in the monoclinic P2_1/m 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 corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with 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 38–51°. There are a spread of Er–S bond distances ranging from 2.67–2.91 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, 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 56–61°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.02 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Sm3+ atom to form distorted SSmEr3 trigonal pyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with four SSm3Er2 trigonal bipyramids, corners with two equivalent SSmEr3 trigonal pyramids, edges with three equivalent SSm2Er3 square pyramids, and edges with two equivalent SSm3Er2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Sm3+ atoms to form distorted SSm2Er3 square pyramids that share corners with six SSm2Er3 trigonal bipyramids, corners with two equivalent SSmEr3 trigonal pyramids, edges with four equivalent SSm2Er3 square pyramids, edges with two SSm2Er3 trigonal bipyramids, and edges with three equivalent SSmEr3 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Sm3+ atoms to form distorted SSm3Er2 trigonal bipyramids that share corners with four equivalent SSm2Er3 square pyramids, corners with two equivalent SSm2Er3 trigonal bipyramids, a cornercorner with one SSmEr3 trigonal pyramid, an edgeedge with one SSm2Er3 square pyramid, edges with seven SSm3Er2 trigonal bipyramids, and edges with two equivalent SSmEr3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent Sm3+ atoms to form distorted SSm2Er3 trigonal bipyramids that share corners with two equivalent SSm2Er3 square pyramids, corners with two equivalent SSm3Er2 trigonal bipyramids, corners with three equivalent SSmEr3 trigonal pyramids, an edgeedge with one SSm2Er3 square pyramid, and edges with five SSm3Er2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErIr2 by Materials Project

ErIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Er–Ir bond lengths are 3.13 Å. Ir is bonded to six equivalent Er and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrEr6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErC2 by Materials Project

ErC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.42 Å) and eight longer (2.65 Å) Er–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Er and one C atom. The C–C bond length is 1.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZn by Materials Project

ErZn 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 Zn atoms. All Er–Zn bond lengths are 3.07 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr3Se5 by Materials Project

CsEr3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.89 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–Se bond distances ranging from 2.80–2.97 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Er–Se bond distances ranging from 2.79–2.96 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–Se bond distances ranging from 2.81–2.90 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and four Er3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Er3+ atoms. In the fifth Se2- site, Se2- is bonded to five Er3+ atoms to form edge-sharing SeEr5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErRh2 by Materials Project

ErRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Er–Rh bond lengths are 3.12 Å. Rh is bonded to six equivalent Er and six equivalent Rh atoms to form a mixture of corner, edge, and face-sharing RhEr6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErB2 by Materials Project

ErB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. All Er–B bond lengths are 2.68 Å. B is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent B atoms. All B–B bond lengths are 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3CrS6 by Materials Project

Er3CrS6 crystallizes in the orthorhombic Pnnm 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 2.73–3.11 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Er–S bond distances ranging from 2.70–2.84 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 2.74–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent ErS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.48 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Cr3+ atom to form distorted SEr3Cr trigonal pyramids that share corners with four SEr4Cr trigonal bipyramids, corners with three equivalent SEr3Cr trigonal pyramids, and a faceface with one SEr5 trigonal bipyramid. In the third S2- site, S2- is bonded to four Er3+ and one Cr3+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with five SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, and edges with three SEr4Cr trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the sixth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, edges with three SEr4Cr trigonal bipyramids, and a faceface with one SEr3Cr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPt3 by Materials Project

ErPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Pt atoms to form a mixture of corner and face-sharing ErPt12 cuboctahedra. All Er–Pt bond lengths are 2.90 Å. Pt is bonded in a distorted square co-planar geometry to four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNi2 by Materials Project

ErNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Er–Ni bond lengths are 2.95 Å. Ni is bonded to six equivalent Er and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiEr6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗