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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↗
DOE OSTI2020

Materials Data on ErH by Materials Project

H(Er) is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent H atoms. All Er–H bond lengths are 2.48 Å. H is bonded to six equivalent Er atoms to form a mixture of corner, edge, and face-sharing HEr6 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa5Co by Materials Project

ErCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with four equivalent ErGa12 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with four equivalent GaEr4Ga8 cuboctahedra. All Er–Ga bond lengths are 2.98 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. There are one shorter (2.59 Å) and six longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with four equivalent GaEr4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAgS2 by Materials Project

ErAgS2 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 six S2- atoms to form ErS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent ErS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four ErS6 octahedra, and edges with four equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Er–S bond distances ranging from 2.72–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, a cornercorner with one AgS5 trigonal bipyramid, edges with four ErS6 octahedra, edges with four AgS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Er–S bond distances ranging from 2.73–2.75 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, edges with four ErS6 octahedra, edges with four AgS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Er–S bond distances ranging from 2.71–2.75 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent ErS6 octahedra, edges with four ErS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Er–S bond distances ranging from 2.73–2.77 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.09 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with two equivalent AgS6 octahedra, corners with three ErS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with six ErS6 octahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Ag–S bond distances ranging from 2.48–3.07 Å. In the third Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent AgS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, and edges with eight ErS6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ag–S bond distances ranging from 2.48–3.53 Å. In the fourth Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent AgS6 octahedra, edges with eight ErS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ag–S bond distances ranging from 2.55–3.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and three Ag1+ atoms to form distorted SEr3Ag3 octahedra that share corners with five SEr3Ag2 square pyramids, edges with six SEr3Ag3 octahedra, and edges with two equivalent SEr3Ag2 square pyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Ag1+ atoms to form distorted SEr3Ag2 square pyramids that share corners with seven SEr3Ag3 octahedra, edges with four SEr3Ag3 octahedra, and edges with two equivalent SEr3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 4–84°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Er3+ and three Ag1+ atoms. In the fourth S2- site, S2- is bonded to three Er3+ and three Ag1+ atoms to form distorted SEr3Ag3 octahedra that share corners with two SEr3Ag2 square pyramids, edges with six SEr3Ag3 octahedra, and edges with two SEr3Ag2 square pyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Er3+ and three Ag1+ atoms. In the sixth S2- site, S2- is bonded to three Er3+ and three Ag1+ atoms to form distorted SEr3Ag3 octahedra that share corners with two SEr3Ag2 square pyramids, edges with six SEr3Ag3 octahedra, and edges with two SEr3Ag2 square pyramids. In the seventh S2- site, S2- is bonded to three Er3+ and two equivalent Ag1+ atoms to form SEr3Ag2 square pyramids that share corners with seven SEr3Ag3 octahedra, edges with four SEr3Ag3 octahedra, and edges with two equivalent SEr3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 4–85°. In the eighth S2- site, S2- is bonded to three Er3+ and three Ag1+ atoms to form distorted SEr3Ag3 octahedra that share corners with five SEr3Ag2 square pyramids, edges with six SEr3Ag3 octahedra, and edges with two equivalent SEr3Ag2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4TaV7B24 by Materials Project

Er4TaV7B24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.70 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.70 Å. In the third Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.69 Å. In the fourth Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.69 Å. Ta3+ is bonded to twelve B+1.25- atoms to form TaB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent TaB12 cuboctahedra. There are a spread of Ta–B bond distances ranging from 2.42–2.46 Å. There are seven inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the second V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the third V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the fourth V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.23–2.28 Å. In the fifth V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form VB12 cuboctahedra that share edges with two equivalent TaB12 cuboctahedra, a faceface with one TaB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.44 Å. In the sixth V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.43 Å. In the seventh V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.38–2.43 Å. There are twenty-four inequivalent B+1.25- sites. In the first B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) B–B bond length. In the second B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the third B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is two shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is two shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fifth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.72 Å) and one longer (1.78 Å) B–B bond length. In the sixth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.70 Å) and one longer (1.79 Å) B–B bond length. In the seventh B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the eighth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the ninth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the tenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the eleventh B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the twelfth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.80 Å. In the thirteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fourteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) B–B bond length. In the sixteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the seventeenth B+1.25- site, B+1.25- is bonded in a 3-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the eighteenth B+1.25- site, B+1.25- is bonded in a 3-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. In the nineteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.81 Å. In the twentieth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. In the twenty-first B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.79 Å. In the twenty-second B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. In the twenty-third B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.79 Å. In the twenty-fourth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4CdS7 by Materials Project

Er4CdS7 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 to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–69°. There are a spread of Er–S bond distances ranging from 2.69–3.02 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 CdS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. 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, a cornercorner with one CdS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Er–S bond distances ranging from 2.64–2.73 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, corners with two equivalent CdS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CdS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Er–S bond distances ranging from 2.63–2.76 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–S bond distances ranging from 2.65–2.77 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Er3+ and one Cd2+ atom to form distorted SEr4Cd trigonal bipyramids that share corners with five SEr3Cd tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Cd2+ atoms to form distorted SEr3Cd2 trigonal bipyramids that share corners with five SEr3Cd tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Cd tetrahedra, and edges with five SEr4Cd 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 SEr3Cd tetrahedra, corners with six SEr4Cd trigonal bipyramids, edges with three SEr3Cd tetrahedra, and edges with six SEr3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr4Cd trigonal bipyramids, edges with three SEr3Cd tetrahedra, and edges with six SEr4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form distorted SEr3Cd tetrahedra that share corners with three SEr3Cd tetrahedra, corners with nine SEr4Cd trigonal bipyramids, and edges with four SEr3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Cd tetrahedra, corners with nine SEr4Cd trigonal bipyramids, and edges with four SEr4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Er3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er8Mn3Mo5O28 by Materials Project

Er8Mo5Mn3O28 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.55 Å. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.61 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MoO6 octahedra, edges with two MoO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–O bond distances ranging from 2.24–2.47 Å. In the fourth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three MoO6 octahedra, an edgeedge with one MoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.65 Å. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.63 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two equivalent Mo+5.20+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two equivalent Mo+5.20+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two Mo+5.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Mo+5.20+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form distorted OEr3Mn tetrahedra that share corners with seven OEr3Mn tetrahedra and edges with three OEr3Mo tetrahedra. In the sixth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with eight OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Mo+5.20+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Mo+5.20+, and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Mo+5.20+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with seven OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra. In the twelfth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form OEr3Mo tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the fourteenth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form OEr3Mn tetrahedra that share corners with eight OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEr(ReO5)4 by Materials Project

NaEr(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.56 Å) and four longer (2.65 Å) Na–O bond lengths. Er is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.38 Å) Er–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.81 Å) Re–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Er atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4CrSe7 by Materials Project

Er4CrSe7 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 to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four ErSe6 octahedra, corners with four equivalent CrSe6 octahedra, an edgeedge with one CrSe6 octahedra, edges with three equivalent ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–75°. There are a spread of Er–Se bond distances ranging from 2.86–3.20 Å. In the second Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with two equivalent CrSe6 octahedra, corners with six ErSe6 octahedra, edges with four ErSe6 octahedra, edges with two equivalent ErSe7 pentagonal bipyramids, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Er–Se bond distances ranging from 2.83–3.09 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with six ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Er–Se bond distances ranging from 2.79–2.83 Å. In the fourth Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent ErSe6 octahedra, edges with three equivalent CrSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Er–Se bond distances ranging from 2.78–2.90 Å. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three ErSe6 octahedra, corners with six ErSe7 pentagonal bipyramids, edges with two equivalent CrSe6 octahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one ErSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Cr–Se bond distances ranging from 2.60–2.73 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Er3+ and one Cr2+ atom to form distorted SeEr4Cr trigonal bipyramids that share corners with five SeEr3Cr tetrahedra, corners with two equivalent SeEr5 trigonal bipyramids, an edgeedge with one SeEr4 tetrahedra, and edges with four SeEr4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Er3+ and two equivalent Cr2+ atoms to form distorted SeEr3Cr2 trigonal bipyramids that share corners with five SeEr3Cr tetrahedra, corners with two equivalent SeEr5 trigonal bipyramids, an edgeedge with one SeEr3Cr tetrahedra, and edges with five SeEr4Cr trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Er3+ atoms to form distorted SeEr5 trigonal bipyramids that share corners with four equivalent SeEr3Cr tetrahedra, corners with four SeEr4Cr trigonal bipyramids, edges with three SeEr3Cr tetrahedra, and edges with three SeEr3Cr2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the fifth Se2- site, Se2- is bonded to three Er3+ and one Cr2+ atom to form distorted SeEr3Cr tetrahedra that share corners with three SeEr3Cr tetrahedra, corners with nine SeEr4Cr trigonal bipyramids, and edges with two SeEr3Cr2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Er3+ atoms to form distorted SeEr4 tetrahedra that share corners with three SeEr3Cr tetrahedra, corners with five SeEr4Cr trigonal bipyramids, and edges with three SeEr4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa6 by Materials Project

ErGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form a mixture of edge and face-sharing ErGa12 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.23 Å) Er–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Er and five Ga atoms. There are one shorter (2.42 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Er and three Ga atoms. The Ga–Ga bond length is 2.51 Å.

36 MATERIALS SCIENCE↗