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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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗

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↗