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DOE OSTI2020

Materials Data on K3Er4(CuTe2)5 by Materials Project

K3Er4(CuTe2)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.71 Å. In the second K1+ site, K1+ is bonded to seven Te2- atoms to form distorted KTe7 pentagonal bipyramids that share corners with six ErTe6 octahedra, corners with eight CuTe4 tetrahedra, edges with three ErTe6 octahedra, edges with three CuTe4 tetrahedra, a faceface with one ErTe6 octahedra, and faces with two equivalent KTe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of K–Te bond distances ranging from 3.45–3.66 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–3.95 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, edges with four CuTe4 tetrahedra, a faceface with one KTe7 pentagonal bipyramid, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Er–Te bond distances ranging from 2.99–3.19 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and edges with four CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Er–Te bond distances ranging from 3.00–3.10 Å. In the third Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Er–Te bond distances ranging from 2.99–3.16 Å. In the fourth Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with five ErTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, an edgeedge with one KTe7 pentagonal bipyramid, edges with four CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Er–Te bond distances ranging from 2.95–3.16 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four ErTe6 octahedra, and an edgeedge with one KTe7 pentagonal bipyramid. There are two shorter (2.65 Å) and two longer (2.70 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe7 pentagonal bipyramids, corners with three CuTe4 tetrahedra, and edges with four ErTe6 octahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.78 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with five ErTe6 octahedra, corners with two equivalent KTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–Te bond distances ranging from 2.64–2.70 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with five ErTe6 octahedra, corners with four CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cu–Te bond distances ranging from 2.61–2.72 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three ErTe6 octahedra, corners with nine CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, edges with two equivalent KTe7 pentagonal bipyramids, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are three shorter (2.64 Å) and one longer (2.91 Å) Cu–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Er3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Er3+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded to one K1+, three Er3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKEr3Cu2 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded to one K1+, three Er3+, and two equivalent Cu1+ atoms to form distorted edge-sharing TeKEr3Cu2 pentagonal pyramids. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent K1+, two Er3+, and three Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Er3+, and two equivalent Cu1+ atoms. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to three Er3+ and four Cu1+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Er3+ and two Cu1+ atoms. In the ninth Te2- site, Te2- is bonded in a 8-coordinate geometry to four K1+, two equivalent Er3+, and two Cu1+ atoms. In the tenth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Er3+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaErS3 by Materials Project

ErLaS3 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 a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Er–S bond distances ranging from 2.62–2.79 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 60°. There are a spread of Er–S bond distances ranging from 2.64–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–3.00 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.97 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.52 Å. In the second 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 2.87–3.35 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 2.91–3.01 Å. In the fourth 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 2.92–3.18 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four SLa4Er square pyramids, edges with four equivalent SLa3Er2 trigonal bipyramids, and an edgeedge with one SLa2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with two equivalent SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and three La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four equivalent SLa4Er square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with five SLa2Er3 trigonal bipyramids, and a faceface with one SLa4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er3 square pyramids, a cornercorner with one SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, edges with three SLa4Er square pyramids, edges with five SLa3Er2 trigonal bipyramids, and edges with two equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form distorted SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with four SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two equivalent SLa4Er trigonal bipyramids, and a faceface with one SLa4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with four SLa2Er3 trigonal bipyramids, edges with two SLa4Er square pyramids, edges with three SLa2Er3 trigonal bipyramids, edges with two equivalent SLa2Er2 trigonal pyramids, and a faceface with one SLa4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with eight SLa2Er3 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two SLa4Er trigonal bipyramids, and a faceface with one SLa2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa4Er square pyramids, corners with three equivalent SLa2Er2 tetrahedra, corners with four equivalent SLa3Er2 trigonal bipyramids, edges with five SLa4Er square pyramids, and an edgeedge with one SLa3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo9Si2 by Materials Project

ErCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 3.01–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Er, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, eight Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. Both Co–Si bond lengths are 2.36 Å. Si is bonded in a 10-coordinate geometry to ten Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3ErS4 by Materials Project

ErSm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded to six S atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.74 Å) and two longer (2.82 Å) Er–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.78 Å) and four longer (2.82 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.82 Å) and four longer (2.87 Å) Sm–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded to six Sm atoms to form a mixture of corner and edge-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to two equivalent Er and four Sm atoms to form SSm4Er2 octahedra that share corners with six equivalent SSm4Er2 octahedra and edges with twelve SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S site, S is bonded to two equivalent Er and four equivalent Sm atoms to form a mixture of corner and edge-sharing SSm4Er2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTc2 by Materials Project

ErTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Tc atoms. There are a spread of Er–Tc bond distances ranging from 3.14–3.16 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Er and six equivalent Tc atoms to form a mixture of edge, corner, and face-sharing TcEr6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.73 Å. In the second Tc site, Tc is bonded to six equivalent Er and six Tc atoms to form a mixture of edge, corner, and face-sharing TcEr6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbErTe2 by Materials Project

ErTbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Te bond lengths. Tb is bonded to six Te atoms to form TbTe6 octahedra that share corners with six equivalent TbTe6 octahedra, edges with four equivalent TbTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Tb–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Er and four equivalent Tb atoms to form a mixture of edge and corner-sharing TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Er and two equivalent Tb atoms to form TeTb2Er4 octahedra that share corners with six equivalent TeTb2Er4 octahedra and edges with twelve TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErAl6 by Materials Project

ErGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve equivalent ErAl12 cuboctahedra, edges with twelve equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Er–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, corners with twelve equivalent AlGd2Er2Al8 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.09 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent GdAl12 cuboctahedra, corners with fourteen equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.93 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(Ni7B2)3 by Materials Project

Er2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to sixteen Ni atoms to form distorted ErNi16 tetrahedra that share edges with six equivalent ErNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.54 Å) and twelve longer (2.93 Å) Er–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ErNi16 tetrahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to one Er and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiErB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Er, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPS by Materials Project

ErPS 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 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Er–P bond lengths are 3.07 Å. There are a spread of Er–S bond distances ranging from 2.75–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Er–P bond lengths. There are a spread of Er–S bond distances ranging from 2.71–2.82 Å. P1- is bonded in a 6-coordinate geometry to four Er3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P 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 to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4FeS7 by Materials Project

Er4FeS7 crystallizes in the monoclinic Cm 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 S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.06 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 FeS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Er–S bond distances ranging from 2.69–2.97 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 FeS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent FeS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one FeS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Er–S bond distances ranging from 2.65–2.69 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent FeS6 octahedra, and edges with three equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Fe–S bond distances ranging from 2.48–2.65 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Fe2+ atom to form distorted SEr3Fe tetrahedra that share corners with three SEr3Fe tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with two SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Fe tetrahedra, corners with five SEr4Fe trigonal bipyramids, and edges with three SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Fe tetrahedra, corners with four SEr4Fe trigonal bipyramids, edges with three SEr3Fe tetrahedra, and edges with three SEr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the fifth S2- site, S2- is bonded to four Er3+ and one Fe2+ atom to form distorted SEr4Fe trigonal bipyramids that share corners with five SEr3Fe tetrahedra, corners with two equivalent SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with four SEr4Fe trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent Fe2+ atoms to form distorted SEr3Fe2 trigonal bipyramids that share corners with five SEr3Fe tetrahedra, corners with two equivalent SEr5 trigonal bipyramids, an edgeedge with one SEr3Fe tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAsPt by Materials Project

ErPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing ErAs6Pt6 cuboctahedra. All Er–Pt bond lengths are 3.23 Å. All Er–As bond lengths are 3.05 Å. In the second Er3+ site, Er3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing ErAs6Pt6 cuboctahedra. All Er–Pt bond lengths are 3.03 Å. All Er–As bond lengths are 3.22 Å. Pt2- is bonded in a 9-coordinate geometry to six Er3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.48 Å. As1- is bonded in a 9-coordinate geometry to six Er3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgSe4 by Materials Project

MgEr2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four ErSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.66–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four ErSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.87 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one ErSe6 octahedra, edges with four MgSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Er–Se bond distances ranging from 2.80–2.87 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one ErSe6 octahedra, edges with four MgSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Er–Se bond distances ranging from 2.79–2.90 Å. In the third Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four ErSe6 octahedra, edges with three MgSe6 octahedra, edges with three ErSe6 octahedra, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Er–Se bond distances ranging from 2.84–3.13 Å. In the fourth Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four ErSe6 octahedra, edges with three MgSe6 octahedra, edges with three ErSe6 octahedra, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Er–Se bond distances ranging from 2.83–3.15 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 trigonal bipyramids that share corners with two equivalent SeEr3Mg2 square pyramids, corners with three equivalent SeEr3Mg tetrahedra, corners with two equivalent SeEr3Mg2 trigonal bipyramids, edges with five SeEr3Mg2 square pyramids, and edges with three SeEr3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 trigonal bipyramids that share corners with six SeEr3Mg2 square pyramids, corners with two equivalent SeEr3Mg tetrahedra, corners with two equivalent SeEr3Mg2 trigonal bipyramids, edges with three SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with three SeEr3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SeEr3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 square pyramids that share a cornercorner with one SeEr3Mg tetrahedra, corners with eight SeEr3Mg2 trigonal bipyramids, edges with four SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with two SeEr3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 square pyramids that share corners with two equivalent SeEr4Mg square pyramids, a cornercorner with one SeEr3Mg tetrahedra, corners with six SeEr3Mg2 trigonal bipyramids, edges with three SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with three SeEr3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SeEr4Mg square pyramids that share corners with two equivalent SeEr3Mg2 square pyramids, corners with two equivalent SeEr3Mg tetrahedra, corners with two equivalent SeEr4Mg trigonal bipyramids, edges with three SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with five SeEr3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SeEr4Mg trigonal bipyramids that share corners with eight SeEr3Mg2 square pyramids, corners with three equivalent SeEr3Mg tetrahedra, edges with two SeEr3Mg2 square pyramids, and edges with four SeEr3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMoBrO4 by Materials Project

ErMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.87 Å. There are one shorter (2.88 Å) and two longer (2.90 Å) Er–Br bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. The Er–Br bond length is 2.98 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Er3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErO2 by Materials Project

ErO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.42 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Er atoms. In the second O site, O is bonded to four equivalent Er atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga12Pd by Materials Project

Er4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Pd–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.78 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Er, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErNi2 by Materials Project

ErYNi2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.85–2.96 Å. Y is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Er, four equivalent Y, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Er, three equivalent Y, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm3Er by Materials Project

ErPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pm atoms to form ErPm12 cuboctahedra that share corners with four equivalent ErPm12 cuboctahedra, corners with eight equivalent PmPm8Er4 cuboctahedra, edges with eight equivalent ErPm12 cuboctahedra, edges with sixteen equivalent PmPm8Er4 cuboctahedra, faces with four equivalent ErPm12 cuboctahedra, and faces with fourteen PmPm8Er4 cuboctahedra. There are four shorter (3.61 Å) and eight longer (3.63 Å) Er–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Er and eight Pm atoms to form PmPm8Er4 cuboctahedra that share corners with twelve equivalent PmPm8Er4 cuboctahedra, edges with eight equivalent ErPm12 cuboctahedra, edges with sixteen PmPm8Er4 cuboctahedra, faces with four equivalent ErPm12 cuboctahedra, and faces with fourteen PmPm8Er4 cuboctahedra. There are four shorter (3.61 Å) and four longer (3.63 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Er and eight equivalent Pm atoms to form PmPm8Er4 cuboctahedra that share corners with four equivalent PmPm8Er4 cuboctahedra, corners with eight equivalent ErPm12 cuboctahedra, edges with twenty-four PmPm8Er4 cuboctahedra, faces with six equivalent ErPm12 cuboctahedra, and faces with twelve PmPm8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErS3 by Materials Project

ErPrS3 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 a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.61–2.78 Å. In the second 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 61°. There are a spread of Er–S bond distances ranging from 2.64–2.80 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.98 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–2.95 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.03 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.34 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Pr3+ atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr2Er2 trigonal pyramids, edges with four SPr4Er square pyramids, edges with four equivalent SPr3Er2 trigonal bipyramids, and an edgeedge with one SPr2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Pr3+ atoms to form distorted SPr2Er2 trigonal pyramids that share corners with two equivalent SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with four equivalent SPr4Er square pyramids, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with five SPr2Er3 trigonal bipyramids, and a faceface with one SPr4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er3 square pyramids, a cornercorner with one SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, edges with three SPr4Er square pyramids, edges with five SPr3Er2 trigonal bipyramids, and edges with two equivalent SPr2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er2 tetrahedra that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with four SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, an edgeedge with one SPr4Er square pyramid, and an edgeedge with one SPr4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two equivalent SPr4Er trigonal bipyramids, and a faceface with one SPr4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with four SPr2Er3 trigonal bipyramids, edges with two SPr4Er square pyramids, edges with three SPr2Er3 trigonal bipyramids, edges with two equivalent SPr2Er2 trigonal pyramids, and a faceface with one SPr4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er2 tetrahedra, corners with eight SPr2Er3 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two SPr4Er trigonal bipyramids, and a faceface with one SPr2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 square pyramids that share corners with two equivalent SPr4Er square pyramids, corners with three equivalent SPr2Er2 tetrahedra, corners with four equivalent SPr3Er2 trigonal bipyramids, edges with five SPr4Er square pyramids, and an edgeedge with one SPr3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗