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DOE OSTI2020

Materials Data on Ba3Er4O9 by Materials Project

Ba3Er4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.39 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.27 Å) Er–O bond lengths. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.42 Å) Er–O bond lengths. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.29 Å) Er–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Er3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er2SiSeO4 by Materials Project

Er2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Er–Se bond lengths are 3.02 Å. There are a spread of Er–O bond distances ranging from 2.32–2.42 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.37–2.53 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom.

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Materials Data on ErRh5 by Materials Project

ErRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.02 Å) and twelve longer (3.40 Å) Er–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Er and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhEr4Rh8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.64 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Er and nine Rh atoms. All Rh–Rh bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er2CrS4 by Materials Project

CrEr2S4 crystallizes in the orthorhombic Pca2_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 a cornercorner with one CrS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four CrS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Er–S bond distances ranging from 2.65–2.72 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four CrS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Er–S bond distances ranging from 2.64–2.74 Å. In the third 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 CrS6 octahedra, edges with three ErS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–71°. There are a spread of Er–S bond distances ranging from 2.71–2.98 Å. In the fourth 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 CrS6 octahedra, edges with three ErS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–70°. There are a spread of Er–S bond distances ranging from 2.70–2.98 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Cr–S bond distances ranging from 2.42–2.74 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Cr–S bond distances ranging from 2.43–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form distorted SEr3Cr2 square pyramids that share a cornercorner with one SEr3Cr tetrahedra, corners with eight SEr3Cr2 trigonal bipyramids, edges with four SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with two SEr3Cr2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form SEr3Cr2 square pyramids that share corners with two equivalent SEr4Cr square pyramids, a cornercorner with one SEr3Cr tetrahedra, corners with six SEr3Cr2 trigonal bipyramids, edges with three SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to four Er3+ and one Cr2+ atom to form SEr4Cr square pyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with two equivalent SEr3Cr tetrahedra, corners with two equivalent SEr4Cr trigonal bipyramids, edges with three SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with five SEr3Cr2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form distorted SEr3Cr2 trigonal bipyramids that share corners with six SEr3Cr2 square pyramids, corners with two equivalent SEr3Cr tetrahedra, corners with two equivalent SEr3Cr2 trigonal bipyramids, edges with three SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded to four Er3+ and one Cr2+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with eight SEr3Cr2 square pyramids, corners with three equivalent SEr3Cr tetrahedra, edges with two SEr3Cr2 square pyramids, and edges with four SEr3Cr2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to three Er3+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing SEr3Cr tetrahedra. In the eighth S2- site, S2- is bonded to three Er3+ and two Cr2+ atoms to form distorted SEr3Cr2 trigonal bipyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with three equivalent SEr3Cr tetrahedra, corners with two equivalent SEr3Cr2 trigonal bipyramids, edges with five SEr3Cr2 square pyramids, and edges with three SEr3Cr2 trigonal bipyramids.

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Materials Data on ErCo5 by Materials Project

ErCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.14 Å) Er–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded to four equivalent Er and eight Co atoms to form a mixture of corner, edge, and face-sharing CoEr4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å.

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Materials Data on KEr2F7 by Materials Project

KEr2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.29 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.19 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.70 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.37 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.14–2.43 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Er3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one K1+ and two Er3+ atoms.

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Materials Data on ErCu5 by Materials Project

Cu5Er crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.90 Å) and four longer (3.03 Å) Er–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er and nine Cu atoms to form distorted CuEr3Cu9 cuboctahedra that share corners with eighteen equivalent CuEr3Cu9 cuboctahedra, corners with three equivalent CuEr4Cu12 tetrahedra, edges with six equivalent CuEr3Cu9 cuboctahedra, faces with eighteen equivalent CuEr3Cu9 cuboctahedra, and faces with seven equivalent CuEr4Cu12 tetrahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.90 Å. In the second Cu site, Cu is bonded to four equivalent Er and twelve equivalent Cu atoms to form distorted CuEr4Cu12 tetrahedra that share corners with twelve equivalent CuEr3Cu9 cuboctahedra, faces with twenty-eight equivalent CuEr3Cu9 cuboctahedra, and faces with twelve equivalent CuEr4Cu12 tetrahedra.

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Materials Data on ErSn2 by Materials Project

ErSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.15–3.44 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.

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Materials Data on Er3Ru2 by Materials Project

Er3Ru2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six equivalent Er and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.36 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine equivalent Er atoms.

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Materials Data on Er2SiSO4 by Materials Project

Er2SiSO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.37–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. Both Er–S bond lengths are 2.76 Å. There are a spread of Er–O bond distances ranging from 2.24–2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Er2B2Cl2O5 by Materials Project

Er2B2O5Cl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form ErCl2O5 pentagonal bipyramids that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Er–O bond distances ranging from 2.24–2.52 Å. Both Er–Cl bond lengths are 2.66 Å. In the second Er3+ site, Er3+ is bonded to four O2- and two equivalent Cl1- atoms to form ErCl2O4 octahedra that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O4 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Er–O bond distances ranging from 2.17–2.27 Å. Both Er–Cl bond lengths are 2.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms.

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Materials Data on Er3O2F5 by Materials Project

Er3O2F5 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 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.22 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.26 Å) and two longer (2.32 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.26–2.50 Å. O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErRu3 by Materials Project

ErRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ru atoms to form a mixture of edge, corner, and face-sharing ErRu12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.86 Å) Er–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Er atoms to form a mixture of distorted edge and corner-sharing RuEr4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Er atoms.

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Materials Data on ErH by Materials Project

H(Er) is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to six equivalent H atoms to form a mixture of edge and corner-sharing ErH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–H bond lengths are 2.44 Å. H is bonded to six equivalent Er atoms to form a mixture of edge and corner-sharing HEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on ErZn5 by Materials Project

ErZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.05 Å) and twelve longer (3.38 Å) Er–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form a mixture of corner, edge, and face-sharing ZnEr4Zn8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErB4 by Materials Project

ErB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of Er–B bond distances ranging from 2.54–2.76 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Er and four B atoms. There is two shorter (1.68 Å) and two longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 5-coordinate geometry to four equivalent Er and one B atom. The B–B bond length is 1.55 Å. In the third B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.61 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er4Si2S3O7 by Materials Project

Er4Si2S3O7 crystallizes in the tetragonal I4_1/amd 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 three S2- and six O2- atoms. There are one shorter (2.84 Å) and two longer (2.86 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.35–2.51 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.75 Å) and one longer (2.78 Å) Er–S bond lengths. There are one shorter (2.27 Å) and two longer (2.42 Å) Er–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SEr4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Er3+ and twelve O2- atoms. There are eight shorter (3.15 Å) and four longer (3.18 Å) S–O bond lengths. In the second S2- site, S2- is bonded to four equivalent Er3+ and two equivalent O2- atoms to form distorted SEr4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Er3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Er4Zr3O12 by Materials Project

Zr3Er4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.64 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.59 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.51 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.60 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr2Zr2 tetrahedra and edges with three OEr3Zr tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form distorted OEr2Zr2 tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEr3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form distorted OEr3Zr tetrahedra that share corners with six OEr3Zr tetrahedra and edges with three OEr2Zr2 tetrahedra.

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