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DOE OSTI2020

Materials Data on ErNi4B by Materials Project

ErNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Er–Ni bond lengths are 2.86 Å. All Er–B bond lengths are 2.85 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErAl3Ni2 by Materials Project

ErNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Er–Ni bond lengths are 3.11 Å. There are six shorter (3.16 Å) and six longer (3.29 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.82 Å. Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Fe17 by Materials Project

Er2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.28 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.79 Å. In the second Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeEr2Fe10 cuboctahedra, edges with six equivalent FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.58 Å. In the fourth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er6MnBi2 by Materials Project

Er6MnBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing ErMn2Bi2 tetrahedra. Both Er–Mn bond lengths are 2.87 Å. Both Er–Bi bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.21 Å. All Er–Bi bond lengths are 3.32 Å. Mn is bonded in a 9-coordinate geometry to nine Er atoms. Bi is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Co17 by Materials Project

Er2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.92–3.24 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Er–Co bond distances ranging from 2.88–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Er and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.67 Å. In the second Co site, Co is bonded to two equivalent Er and ten Co atoms to form CoEr2Co10 cuboctahedra that share corners with fourteen CoEr2Co10 cuboctahedra, edges with six equivalent CoEr3Co9 cuboctahedra, and faces with ten CoEr2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Er and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.53 Å. In the fourth Co site, Co is bonded to three Er and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoEr3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.

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Materials Data on Er2Ni17 by Materials Project

Er2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.11 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.89–3.21 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Er and nine Ni atoms to form distorted NiEr3Ni9 cuboctahedra that share corners with fifteen NiEr2Ni10 cuboctahedra, edges with eight NiEr3Ni9 cuboctahedra, and faces with ten NiEr3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.59 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Er and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.70 Å. In the third Ni site, Ni is bonded to two equivalent Er and ten Ni atoms to form a mixture of corner, edge, and face-sharing NiEr2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Er and ten Ni atoms. There are one shorter (2.35 Å) and one longer (2.50 Å) Ni–Ni bond lengths.

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Materials Data on Er7Rh3 by Materials Project

Er7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both Er–Rh bond lengths are 2.80 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Er–Rh bond lengths are 2.78 Å. Rh is bonded in a 6-coordinate geometry to six Er atoms.

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Materials Data on Er2SnAu2 by Materials Project

Er2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.95 Å) and four longer (3.00 Å) Er–Au bond lengths. All Er–Sn bond lengths are 3.44 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.92 Å) and four longer (3.07 Å) Er–Au bond lengths. All Er–Sn bond lengths are 3.51 Å. Au is bonded in a 8-coordinate geometry to six Er and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.12 Å. Sn is bonded to eight Er and four equivalent Au atoms to form a mixture of distorted face and corner-sharing SnEr8Au4 cuboctahedra.

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Materials Data on Er3Al2 by Materials Project

Al2Er3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Er–Al bond lengths are 3.28 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Er–Al bond lengths are 3.08 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.04 Å) and four longer (3.19 Å) Er–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Er and two equivalent Al atoms. There are one shorter (2.75 Å) and one longer (2.97 Å) Al–Al bond lengths.

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Materials Data on Er5BiPt2 by Materials Project

Er5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing ErBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Er–Pt bond lengths are 3.01 Å. Both Er–Bi bond lengths are 3.40 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Er–Pt bond lengths. Both Er–Bi bond lengths are 3.33 Å. Pt is bonded in a 8-coordinate geometry to eight Er atoms. Bi is bonded in a distorted q6 geometry to ten Er atoms.

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Materials Data on Er3Ni2 by Materials Project

Er3Ni2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in an octahedral geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.90 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) Er–Ni bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to five equivalent Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.30 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.55 Å.

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Materials Data on Er3(CuGe)4 by Materials Project

Er3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (2.98 Å) and two longer (3.04 Å) Er–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.03 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to six Ge atoms to form distorted edge-sharing ErGe6 octahedra. There are four shorter (2.92 Å) and two longer (2.99 Å) Er–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Er, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.55 Å. There are a spread of Cu–Ge bond distances ranging from 2.49–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six equivalent Cu atoms.

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Materials Data on Er3(P3Pd10)2 by Materials Project

Er3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing ErP6Pd12 cuboctahedra. All Er–Pd bond lengths are 2.99 Å. All Er–P bond lengths are 3.23 Å. In the second Er site, Er is bonded to sixteen Pd atoms to form distorted ErPd16 tetrahedra that share edges with six equivalent ErPd16 tetrahedra and faces with four equivalent ErP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Er–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three Er, nine Pd, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.04 Å. Both Pd–P bond lengths are 2.39 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Er, six equivalent Pd, and three equivalent P atoms. All Pd–P bond lengths are 2.50 Å. P is bonded in a 9-coordinate geometry to one Er and eight Pd atoms.

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Materials Data on Er14Ti10O41 by Materials Project

Er14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with three TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Er–O bond distances ranging from 2.18–2.28 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 2.10–2.52 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.30 Å. In the fourth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.37 Å. In the fifth 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 2.17–2.47 Å. In the sixth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two equivalent ErO7 hexagonal pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the seventh Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids and edges with six TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.11–2.58 Å. In the eighth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two ErO7 hexagonal pyramids, edges with two TiO6 octahedra, and edges with two TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the ninth Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid, edges with three ErO7 hexagonal pyramids, and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.16–2.51 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the eleventh Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.58 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ti–O bond distances ranging from 2.01–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with three ErO8 hexagonal bipyramids, and edges with two ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent ErO8 hexagonal bipyramids, and edges with two equivalent ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with two OEr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with six OEr2Ti2 tetrahedra and edges with four OEr3Ti tetrahedra. In the ninth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form OEr2Ti2 tetrahedra that share corners with ten OEr2Ti2 tetrahedra and edges with four OEr4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr4 tetrahedra and an edgeedge with one OEr3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with seven OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with five OEr3Ti tetrahedra and edges with three OEr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with eight OEr4 tetrahedra and edges with two equivalent OEr3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms.

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Materials Data on Er6Te2Ru by Materials Project

Er6RuTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Ru and four equivalent Te atoms. The Er–Ru bond length is 3.24 Å. All Er–Te bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.22 Å. Ru is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.

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Materials Data on NaEr3 by Materials Project

NaEr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Er atoms. There are eight shorter (3.42 Å) and six longer (3.95 Å) Na–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Er atoms. All Er–Er bond lengths are 3.42 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Er atoms.

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Materials Data on YbEr3 by Materials Project

YbEr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Er atoms to form YbEr12 cuboctahedra that share corners with four equivalent YbEr12 cuboctahedra, corners with eight equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen equivalent ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and eight longer (3.57 Å) Yb–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Yb and eight Er atoms to form ErYb4Er8 cuboctahedra that share corners with twelve equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.57 Å) Er–Er bond lengths. In the second Er site, Er is bonded to four equivalent Yb and eight equivalent Er atoms to form ErYb4Er8 cuboctahedra that share corners with four equivalent ErYb4Er8 cuboctahedra, corners with eight equivalent YbEr12 cuboctahedra, edges with twenty-four ErYb4Er8 cuboctahedra, faces with six equivalent YbEr12 cuboctahedra, and faces with twelve ErYb4Er8 cuboctahedra.

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Materials Data on Er3MnB7 by Materials Project

Er3MnB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Er–B bond distances ranging from 2.60–2.71 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Er–B bond distances ranging from 2.60–2.66 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Mn–B bond distances ranging from 2.26–2.28 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Er and three B atoms. There is one shorter (1.88 Å) and two longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Mn, and three B atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Mn, and three B atoms. There is one shorter (1.72 Å) and one longer (1.92 Å) B–B bond length. In the fourth B site, B is bonded in a 8-coordinate geometry to four equivalent Er, two equivalent Mn, and two equivalent B atoms.

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