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DOE OSTI2020

Materials Data on Er3FeB7 by Materials Project

Er3FeB7 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 2.59–2.69 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 2.61–2.66 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. All Fe–B bond lengths are 2.26 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 (1.94 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Fe, and three B atoms. There is one shorter (1.71 Å) and one longer (1.93 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Fe, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiAs by Materials Project

ErNiAs is hexagonal omega structure-derived structured and 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 to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 2.91 Å. All Er–As bond lengths are 3.06 Å. In the second Er site, Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 3.12 Å. All Er–As bond lengths are 2.97 Å. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms.

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Materials Data on Er7CoI12 by Materials Project

Er7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.01 Å. In the second Er site, Er is bonded to one Co and five I atoms to form distorted ErCoI5 octahedra that share corners with three equivalent ErCoI5 octahedra and edges with six ErI6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Co bond length is 2.56 Å. There are a spread of Er–I bond distances ranging from 3.07–3.46 Å. Co is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the second I site, I is bonded in a 3-coordinate geometry to three equivalent Er atoms.

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Materials Data on Er4AlSi3 by Materials Project

Er4AlSi3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent Si atoms. All Er–Al bond lengths are 3.08 Å. All Er–Si bond lengths are 2.99 Å. In the second Er site, Er is bonded in a body-centered cubic geometry to eight Si atoms. There are four shorter (3.03 Å) and four longer (3.07 Å) Er–Si bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Er atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Er atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Er2(PO4)3 by Materials Project

K2Er2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.07 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.09–3.33 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to six O atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) Er–O bond lengths. In the second Er site, Er is bonded to six O atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.23 Å) Er–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 11–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Er, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Er, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Er, and one P atom.

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DOE OSTI2020

Materials Data on Er6CoBi2 by Materials Project

Er6CoBi2 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 4-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Er–Co bond lengths are 2.79 Å. Both Er–Bi bond lengths are 3.29 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Er–Co bond length is 3.25 Å. All Er–Bi bond lengths are 3.28 Å. Co is bonded in a 9-coordinate geometry to nine Er atoms. Bi is bonded in a 9-coordinate geometry to nine Er atoms.

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Materials Data on Er5SbAu2 by Materials Project

Er5Au2Sb 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 Au and two equivalent Sb atoms to form corner-sharing ErSb2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Er–Au bond lengths are 3.13 Å. Both Er–Sb bond lengths are 3.23 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Sb atoms. All Er–Au bond lengths are 3.00 Å. Both Er–Sb bond lengths are 3.34 Å. Au is bonded in a 8-coordinate geometry to eight Er atoms. Sb is bonded in a distorted q6 geometry to ten Er atoms.

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Materials Data on La5Er5Ge6 by Materials Project

Er5La5Ge6 crystallizes in the orthorhombic Amm2 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 Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.12–3.23 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.96–3.50 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.05–3.51 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.52 Å. In the third La site, La is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of La–Ge bond distances ranging from 3.03–3.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four La atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three La atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er and five La atoms.

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Materials Data on Er5(SiSb)2 by Materials Project

Er5(SiSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to three equivalent Si and three equivalent Sb atoms to form distorted ErSi3Sb3 pentagonal pyramids that share corners with three equivalent ErSi4Sb2 octahedra, corners with ten equivalent ErSi3Sb3 pentagonal pyramids, edges with seven equivalent ErSi3Sb3 pentagonal pyramids, faces with two equivalent ErSi4Sb2 octahedra, and faces with two equivalent ErSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Er–Si bond distances ranging from 2.91–3.01 Å. There are a spread of Er–Sb bond distances ranging from 3.11–3.15 Å. In the second Er site, Er is bonded to four equivalent Si and two equivalent Sb atoms to form ErSi4Sb2 octahedra that share corners with four equivalent ErSi4Sb2 octahedra, corners with twelve equivalent ErSi3Sb3 pentagonal pyramids, and faces with eight equivalent ErSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.02 Å) and two longer (3.04 Å) Er–Si bond lengths. Both Er–Sb bond lengths are 3.08 Å. Si is bonded in a 8-coordinate geometry to eight Er atoms. Sb is bonded to seven Er atoms to form a mixture of distorted edge and corner-sharing SbEr7 pentagonal bipyramids.

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Materials Data on Er6CoTe2 by Materials Project

Er6CoTe2 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 Co and four equivalent Te atoms. The Er–Co bond length is 3.28 Å. All Er–Te bond lengths are 3.20 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Er–Co bond lengths are 2.77 Å. Both Er–Te bond lengths are 3.24 Å. Co is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6FeSb2 by Materials Project

Er6FeSb2 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 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Er–Fe bond lengths are 2.81 Å. Both Er–Sb bond lengths are 3.19 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Er–Fe bond length is 3.20 Å. All Er–Sb bond lengths are 3.24 Å. Fe is bonded in a 9-coordinate geometry to nine Er atoms. Sb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er5Ni2Sb by Materials Project

Er5Ni2Sb 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 Ni and two equivalent Sb atoms to form distorted ErNi4Sb2 octahedra that share corners with six equivalent ErNi4Sb2 octahedra, corners with sixteen equivalent ErNi3Sb2 trigonal bipyramids, and faces with eight equivalent ErNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. All Er–Ni bond lengths are 2.97 Å. Both Er–Sb bond lengths are 3.35 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted ErNi3Sb2 trigonal bipyramids that share corners with four equivalent ErNi4Sb2 octahedra, corners with twelve equivalent ErNi3Sb2 trigonal bipyramids, edges with seven equivalent ErNi3Sb2 trigonal bipyramids, faces with two equivalent ErNi4Sb2 octahedra, and a faceface with one ErNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.84 Å) and one longer (2.93 Å) Er–Ni bond lengths. Both Er–Sb bond lengths are 3.21 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.70 Å. Sb is bonded in a 10-coordinate geometry to ten Er atoms.

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Materials Data on Er5SbPt2 by Materials Project

Er5Pt2Sb 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 Sb atoms to form distorted ErSb2Pt4 octahedra that share corners with six equivalent ErSb2Pt4 octahedra, corners with sixteen equivalent ErSb2Pt3 trigonal bipyramids, and faces with eight equivalent ErSb2Pt3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Er–Pt bond lengths are 2.99 Å. Both Er–Sb bond lengths are 3.41 Å. In the second Er site, Er is bonded to three equivalent Pt and two equivalent Sb atoms to form distorted ErSb2Pt3 trigonal bipyramids that share corners with four equivalent ErSb2Pt4 octahedra, corners with twelve equivalent ErSb2Pt3 trigonal bipyramids, edges with seven equivalent ErSb2Pt3 trigonal bipyramids, faces with two equivalent ErSb2Pt4 octahedra, and a faceface with one ErSb2Pt3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are one shorter (2.91 Å) and two longer (2.96 Å) Er–Pt bond lengths. Both Er–Sb bond lengths are 3.26 Å. Pt is bonded in a 8-coordinate geometry to eight Er atoms. Sb is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErThFe14B by Materials Project

ThErFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. Both Th–Er bond lengths are 3.76 Å. There are a spread of Th–Fe bond distances ranging from 3.02–3.22 Å. Both Th–B bond lengths are 3.27 Å. Er is bonded in a 1-coordinate geometry to two equivalent Th, sixteen Fe, and one B atom. There are a spread of Er–Fe bond distances ranging from 3.01–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Er, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Er, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Th, two equivalent Er, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fourth Fe site, Fe is bonded to one Th, one Er, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeErThFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Th, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Er, and eight Fe atoms to form a mixture of corner and face-sharing FeEr2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Th, one Er, and six Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er2SiGe by Materials Project

Er2GeSi crystallizes in the orthorhombic Amm2 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 three equivalent Ge and four equivalent Si atoms. There are one shorter (2.96 Å) and two longer (3.15 Å) Er–Ge bond lengths. All Er–Si bond lengths are 2.94 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four equivalent Ge and three equivalent Si atoms. All Er–Ge bond lengths are 2.94 Å. There are one shorter (2.94 Å) and two longer (3.16 Å) Er–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Si atoms. Both Ge–Si bond lengths are 2.58 Å. Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5InNi2 by Materials Project

Er5Ni2In 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 Ni and two equivalent In atoms to form distorted ErIn2Ni4 octahedra that share corners with six equivalent ErIn2Ni4 octahedra, corners with sixteen equivalent ErIn2Ni3 trigonal bipyramids, and faces with eight equivalent ErIn2Ni3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. All Er–Ni bond lengths are 3.01 Å. Both Er–In bond lengths are 3.34 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent In atoms to form distorted ErIn2Ni3 trigonal bipyramids that share corners with four equivalent ErIn2Ni4 octahedra, corners with twelve equivalent ErIn2Ni3 trigonal bipyramids, edges with seven equivalent ErIn2Ni3 trigonal bipyramids, faces with two equivalent ErIn2Ni4 octahedra, and a faceface with one ErIn2Ni3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.83 Å) and one longer (2.92 Å) Er–Ni bond lengths. Both Er–In bond lengths are 3.24 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.66 Å. In is bonded in a distorted q6 geometry to ten Er atoms.

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Materials Data on Er5BiAu2 by Materials Project

Er5Au2Bi 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 Au and two equivalent Bi atoms to form corner-sharing ErBi2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Er–Au bond lengths are 3.13 Å. Both Er–Bi bond lengths are 3.25 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Bi atoms. There are one shorter (2.99 Å) and two longer (3.00 Å) Er–Au bond lengths. Both Er–Bi bond lengths are 3.38 Å. Au is bonded in a 8-coordinate geometry to eight Er atoms. Bi is bonded in a distorted q6 geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er5SbPd2 by Materials Project

Er5Pd2Sb 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 Pd and two equivalent Sb atoms to form distorted ErSb2Pd4 octahedra that share corners with six equivalent ErSb2Pd4 octahedra, corners with sixteen equivalent ErSb2Pd3 trigonal bipyramids, and faces with eight equivalent ErSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Er–Pd bond lengths are 2.98 Å. Both Er–Sb bond lengths are 3.41 Å. In the second Er site, Er is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted ErSb2Pd3 trigonal bipyramids that share corners with four equivalent ErSb2Pd4 octahedra, corners with twelve equivalent ErSb2Pd3 trigonal bipyramids, edges with seven equivalent ErSb2Pd3 trigonal bipyramids, faces with two equivalent ErSb2Pd4 octahedra, and a faceface with one ErSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. There are one shorter (2.97 Å) and two longer (2.98 Å) Er–Pd bond lengths. Both Er–Sb bond lengths are 3.25 Å. Pd is bonded in a 8-coordinate geometry to eight Er atoms. Sb is bonded in a 10-coordinate geometry to ten Er atoms.

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