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DOE OSTI2020

Materials Data on Y3Er by Materials Project

ErY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Y atoms to form ErY12 cuboctahedra that share corners with six equivalent ErY12 cuboctahedra, corners with twelve equivalent YY8Er4 cuboctahedra, edges with eighteen equivalent YY8Er4 cuboctahedra, faces with eight equivalent ErY12 cuboctahedra, and faces with twelve equivalent YY8Er4 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.63 Å) Er–Y bond lengths. Y is bonded to four equivalent Er and eight equivalent Y atoms to form YY8Er4 cuboctahedra that share corners with four equivalent ErY12 cuboctahedra, corners with fourteen equivalent YY8Er4 cuboctahedra, edges with six equivalent ErY12 cuboctahedra, edges with twelve equivalent YY8Er4 cuboctahedra, faces with four equivalent ErY12 cuboctahedra, and faces with sixteen equivalent YY8Er4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(Co2Si7)2 by Materials Project

Er5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si+1.71- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Er–Si bond distances ranging from 2.90–3.04 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.10 Å. In the third Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.88–3.08 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.30 Å) and three longer (2.32 Å) Co–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.58 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Er3+, one Co+2.25+, and two Si+1.71- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Er3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.59 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Er3+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(ErS2)3 by Materials Project

Nd(ErS2)3 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 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 2.68–2.91 Å. In the second 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 57–61°. There are a spread of Er–S bond distances ranging from 2.66–2.76 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 equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Nd3+ atom to form distorted SNdEr3 trigonal pyramids that share corners with two equivalent SNd2Er3 square pyramids, corners with four SNd2Er3 trigonal bipyramids, corners with four SNdEr3 trigonal pyramids, edges with three equivalent SNd2Er3 square pyramids, and edges with two equivalent SNd3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent SNd2Er3 square pyramids, corners with four equivalent SNd2Er3 trigonal bipyramids, corners with four SNdEr3 trigonal pyramids, an edgeedge with one SNd2Er3 trigonal bipyramid, and edges with two equivalent SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Nd3+ atoms to form distorted SNd2Er3 square pyramids that share corners with six SNd2Er3 trigonal bipyramids, corners with five SNdEr3 trigonal pyramids, edges with four equivalent SNd2Er3 square pyramids, edges with two SNd2Er3 trigonal bipyramids, and edges with three equivalent SNdEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Nd3+ atoms to form distorted SNd2Er3 trigonal bipyramids that share corners with two equivalent SNd2Er3 square pyramids, corners with two equivalent SNd3Er2 trigonal bipyramids, corners with seven SNdEr3 trigonal pyramids, an edgeedge with one SNd2Er3 square pyramid, edges with five SNd2Er3 trigonal bipyramids, and an edgeedge with one SEr4 trigonal pyramid. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Nd3+ atoms to form distorted SNd3Er2 trigonal bipyramids that share corners with four equivalent SNd2Er3 square pyramids, corners with two equivalent SNd2Er3 trigonal bipyramids, a cornercorner with one SNdEr3 trigonal pyramid, an edgeedge with one SNd2Er3 square pyramid, edges with seven SNd2Er3 trigonal bipyramids, and edges with two equivalent SNdEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Al by Materials Project

Er4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Al clusters. Er is bonded in a single-bond geometry to one Al atom. The Er–Al bond length is 2.76 Å. Al is bonded in a tetrahedral geometry to four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ErS2)3 by Materials Project

Ce(ErS2)3 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 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 39–51°. There are a spread of Er–S bond distances ranging from 2.68–2.91 Å. In the second 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 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.76 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 equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with three equivalent SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with six SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, edges with two SCe2Er3 trigonal bipyramids, and edges with three equivalent SCeEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with three equivalent SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, and edges with five SCe2Er3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four equivalent SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, an edgeedge with one SCe2Er3 square pyramid, edges with seven SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErIr2 by Materials Project

ErSmIr2 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 Ir atoms. All Er–Ir bond lengths are 2.99 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 2.99 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Er5Cu15O34 by Materials Project

Ba10Er5Cu15O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.38–2.43 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.38–2.43 Å. In the third Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.39–2.42 Å. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.96 Å. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErZn2 by Materials Project

ErDyZn2 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 Zn atoms. All Er–Zn bond lengths are 3.08 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.08 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTlRh2 by Materials Project

ErRh2Tl 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 Rh atoms. All Er–Rh bond lengths are 2.89 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tl atoms. All Rh–Tl bond lengths are 2.89 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErLuRu2 by Materials Project

LuErRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.91 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.91 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Er by Materials Project

ErHo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ho atoms to form ErHo12 cuboctahedra that share corners with twelve equivalent ErHo12 cuboctahedra, edges with twenty-four equivalent HoHo8Er4 cuboctahedra, faces with six equivalent ErHo12 cuboctahedra, and faces with twelve equivalent HoHo8Er4 cuboctahedra. All Er–Ho bond lengths are 3.52 Å. Ho is bonded to four equivalent Er and eight equivalent Ho atoms to form HoHo8Er4 cuboctahedra that share corners with twelve equivalent HoHo8Er4 cuboctahedra, edges with eight equivalent ErHo12 cuboctahedra, edges with sixteen equivalent HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with fourteen equivalent HoHo8Er4 cuboctahedra. All Ho–Ho bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErCd2 by Materials Project

ErDyCd2 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 Cd atoms. All Er–Cd bond lengths are 3.24 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Dy–Cd bond lengths are 3.24 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErBe13 by Materials Project

Be13Er crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Er atoms to form distorted BeEr2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeEr2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.21–2.31 Å. Both Be–Er bond lengths are 2.98 Å. Er is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Er by Materials Project

ErGd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Gd atoms to form ErGd12 cuboctahedra that share corners with twelve equivalent ErGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Er4 cuboctahedra, faces with six equivalent ErGd12 cuboctahedra, and faces with twelve equivalent GdGd8Er4 cuboctahedra. All Er–Gd bond lengths are 3.56 Å. Gd is bonded to four equivalent Er and eight equivalent Gd atoms to form GdGd8Er4 cuboctahedra that share corners with twelve equivalent GdGd8Er4 cuboctahedra, edges with eight equivalent ErGd12 cuboctahedra, edges with sixteen equivalent GdGd8Er4 cuboctahedra, faces with four equivalent ErGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Er4 cuboctahedra. All Gd–Gd bond lengths are 3.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErCu2 by Materials Project

ErDyCu2 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 Cu atoms. All Er–Cu bond lengths are 2.96 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Dy–Cu bond lengths are 2.96 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTmPd2 by Materials Project

TmErPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Tm–Pd bond lengths are 3.00 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Er–Pd bond lengths are 3.00 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgAu2 by Materials Project

MgErAu2 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 Au atoms. All Mg–Au bond lengths are 2.99 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Er–Au bond lengths are 2.99 Å. Au 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 Er4Ni2C5 by Materials Project

Er4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven C+3.20- atoms to form distorted ErC7 pentagonal bipyramids that share corners with two equivalent CEr5NiC pentagonal bipyramids, corners with five equivalent ErC7 pentagonal bipyramids, edges with four equivalent ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. There are a spread of Er–C bond distances ranging from 2.34–2.60 Å. In the second Er3+ site, Er3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Er–C bond lengths are 2.65 Å. In the third Er3+ site, Er3+ is bonded to six C+3.20- atoms to form ErC6 octahedra that share corners with four equivalent ErC6 octahedra, edges with four equivalent ErC6 octahedra, and edges with eight equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.56–2.64 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are a spread of Ni–C bond distances ranging from 1.93–2.11 Å. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Er3+, one Ni2+, and one C+3.20- atom to form distorted CEr5NiC pentagonal bipyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with five equivalent CEr5NiC pentagonal bipyramids, edges with four equivalent CEr6 octahedra, and edges with four equivalent CEr5NiC pentagonal bipyramids. The C–C bond length is 1.39 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Er3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with four equivalent CEr6 octahedra, edges with four equivalent CEr6 octahedra, and edges with eight equivalent CEr5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗