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Materials Data on Ba4Er3F17 by Materials Project

Ba4Er3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.19 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.16 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.17 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.93 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.15 Å. There are six 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 2.24–2.37 Å. In the second 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 2.25–2.39 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 2.24–2.37 Å. In the fourth 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 2.24–2.51 Å. In the fifth 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 2.25–2.43 Å. In the sixth 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 2.24–2.64 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted face and corner-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with five FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with eleven FBa2Er2 tetrahedra, edges with four FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with three FBa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Er3+ atom. In the seventh F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with five FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with three FBa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Er3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Er3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted water-like geometry to two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with nine FBa2Er2 tetrahedra, edges with five FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with three FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with ten FBa3Er tetrahedra, edges with four FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa2Er2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with ten FBa3Er tetrahedra, edges with four FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eight FBa4 tetrahedra, and edges with five FBa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Er3+ atoms to form distorted FBa2Er2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with eight FBa3Er tetrahedra, and edges with four FBa3Er tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with ten FBa3Er tetrahedra, edges with five FBa3Er tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Er3+ atom to form distorted FBa3Er tetrahedra that share corners with two equivalent FBa6 octahedra, corners with nine FBa3Er tetrahedra, and edges with four FBa2Er2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErP4(H2O9)2 by Materials Project

KErP4(H2O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.65 Å) and two longer (2.98 Å) K–O bond lengths. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one H atom. In the third O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Er, one H, and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventh O site, O is bonded in an L-shaped geometry to one Er and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(Ga3Co)3 by Materials Project

Er2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.95–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.48–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.55 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.78 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Co, and six Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Co, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, three Co, and five Ga atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAgGe by Materials Project

ErAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Ag and six equivalent Ge atoms. There are one shorter (2.90 Å) and four longer (3.04 Å) Er–Ag bond lengths. There are two shorter (3.20 Å) and four longer (3.28 Å) Er–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ge atoms. All Ag–Ge bond lengths are 2.71 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Ag–Ge bond lengths are 2.84 Å. Ge is bonded in a distorted q6 geometry to six equivalent Er and four Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdEr3 by Materials Project

Er3Gd is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Gd atoms to form ErGd4Er8 cuboctahedra that share corners with four equivalent GdEr12 cuboctahedra, corners with fourteen equivalent ErGd4Er8 cuboctahedra, edges with six equivalent GdEr12 cuboctahedra, edges with twelve equivalent ErGd4Er8 cuboctahedra, faces with four equivalent GdEr12 cuboctahedra, and faces with sixteen equivalent ErGd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.60 Å. There are two shorter (3.51 Å) and two longer (3.58 Å) Er–Gd bond lengths. Gd is bonded to twelve equivalent Er atoms to form GdEr12 cuboctahedra that share corners with six equivalent GdEr12 cuboctahedra, corners with twelve equivalent ErGd4Er8 cuboctahedra, edges with eighteen equivalent ErGd4Er8 cuboctahedra, faces with eight equivalent GdEr12 cuboctahedra, and faces with twelve equivalent ErGd4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcEr3 by Materials Project

AcEr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Er atoms to form AcEr12 cuboctahedra that share corners with twelve equivalent AcEr12 cuboctahedra, edges with twenty-four equivalent ErAc4Er8 cuboctahedra, faces with six equivalent AcEr12 cuboctahedra, and faces with twelve equivalent ErAc4Er8 cuboctahedra. All Ac–Er bond lengths are 3.63 Å. Er is bonded to four equivalent Ac and eight equivalent Er atoms to form ErAc4Er8 cuboctahedra that share corners with twelve equivalent ErAc4Er8 cuboctahedra, edges with eight equivalent AcEr12 cuboctahedra, edges with sixteen equivalent ErAc4Er8 cuboctahedra, faces with four equivalent AcEr12 cuboctahedra, and faces with fourteen equivalent ErAc4Er8 cuboctahedra. All Er–Er bond lengths are 3.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Co3Ge5 by Materials Project

Er2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.88–3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.39–2.68 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.30–2.41 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er, three Co, and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent Er, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.85 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Er, three Co, and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlNi4 by Materials Project

ErNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.17 Å. All Er–Al bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlCu by Materials Project

ErCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.21 Å) Er–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Al atoms. All Cu–Al bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a 12-coordinate geometry to six equivalent Er, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErThRe4 by Materials Project

ThErRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Er, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Er bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.16–3.30 Å. Er is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are nine shorter (3.16 Å) and three longer (3.17 Å) Er–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form ReEr6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReEr6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.72 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Er, and six Re atoms to form ReEr3Th3Re6 cuboctahedra that share corners with eighteen ReEr6Re6 cuboctahedra, edges with six equivalent ReEr3Th3Re6 cuboctahedra, and faces with eighteen ReEr6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.75 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdGa by Materials Project

ErCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.24 Å) and four longer (3.45 Å) Er–Cd bond lengths. There are one shorter (3.06 Å) and four longer (3.08 Å) Er–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.11 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyEr3 by Materials Project

Er3Dy is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Dy atoms to form ErDy4Er8 cuboctahedra that share corners with four equivalent DyEr12 cuboctahedra, corners with fourteen equivalent ErDy4Er8 cuboctahedra, edges with six equivalent DyEr12 cuboctahedra, edges with twelve equivalent ErDy4Er8 cuboctahedra, faces with four equivalent DyEr12 cuboctahedra, and faces with sixteen equivalent ErDy4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.49–3.60 Å. There are two shorter (3.49 Å) and two longer (3.59 Å) Er–Dy bond lengths. Dy is bonded to twelve equivalent Er atoms to form DyEr12 cuboctahedra that share corners with six equivalent DyEr12 cuboctahedra, corners with twelve equivalent ErDy4Er8 cuboctahedra, edges with eighteen equivalent ErDy4Er8 cuboctahedra, faces with eight equivalent DyEr12 cuboctahedra, and faces with twelve equivalent ErDy4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3In by Materials Project

Er3In is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent In atoms to form distorted ErEr8In4 cuboctahedra that share corners with four equivalent InEr12 cuboctahedra, corners with fourteen equivalent ErEr8In4 cuboctahedra, edges with six equivalent InEr12 cuboctahedra, edges with twelve equivalent ErEr8In4 cuboctahedra, faces with four equivalent InEr12 cuboctahedra, and faces with sixteen equivalent ErEr8In4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.36–3.50 Å. There are two shorter (3.36 Å) and two longer (3.43 Å) Er–In bond lengths. In is bonded to twelve equivalent Er atoms to form InEr12 cuboctahedra that share corners with six equivalent InEr12 cuboctahedra, corners with twelve equivalent ErEr8In4 cuboctahedra, edges with eighteen equivalent ErEr8In4 cuboctahedra, faces with eight equivalent InEr12 cuboctahedra, and faces with twelve equivalent ErEr8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyEr by Materials Project

ErDy is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Dy atoms to form ErDy6Er6 cuboctahedra that share corners with eighteen equivalent ErDy6Er6 cuboctahedra, edges with six equivalent ErDy6Er6 cuboctahedra, edges with twelve equivalent DyDy6Er6 cuboctahedra, faces with eight equivalent ErDy6Er6 cuboctahedra, and faces with twelve equivalent DyDy6Er6 cuboctahedra. All Er–Er bond lengths are 3.58 Å. All Er–Dy bond lengths are 3.51 Å. Dy is bonded to six equivalent Er and six equivalent Dy atoms to form DyDy6Er6 cuboctahedra that share corners with eighteen equivalent DyDy6Er6 cuboctahedra, edges with six equivalent DyDy6Er6 cuboctahedra, edges with twelve equivalent ErDy6Er6 cuboctahedra, faces with eight equivalent DyDy6Er6 cuboctahedra, and faces with twelve equivalent ErDy6Er6 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCO4 by Materials Project

ErCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.19–2.86 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Er atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Er and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa2Cu3 by Materials Project

ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 2.94–3.31 Å. All Er–Ga bond lengths are 3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Er, four equivalent Cu, and four equivalent Ga atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuEr4Ga4Cu4 cuboctahedra, corners with eight equivalent GaEr4Ga2Cu6 cuboctahedra, edges with two equivalent CuEr4Ga4Cu4 cuboctahedra, edges with eight equivalent GaEr4Ga2Cu6 cuboctahedra, faces with two equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaEr4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.55 Å. Ga is bonded to four equivalent Er, six Cu, and two equivalent Ga atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent CuEr4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaEr4Ga2Cu6 cuboctahedra, edges with four equivalent CuEr4Ga4Cu4 cuboctahedra, edges with six equivalent GaEr4Ga2Cu6 cuboctahedra, faces with four equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with six equivalent GaEr4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Np by Materials Project

NpEr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Er atoms to form NpEr12 cuboctahedra that share corners with twelve equivalent NpEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Np4 cuboctahedra, faces with six equivalent NpEr12 cuboctahedra, and faces with twelve equivalent ErEr8Np4 cuboctahedra. All Np–Er bond lengths are 3.50 Å. Er is bonded to four equivalent Np and eight equivalent Er atoms to form ErEr8Np4 cuboctahedra that share corners with twelve equivalent ErEr8Np4 cuboctahedra, edges with eight equivalent NpEr12 cuboctahedra, edges with sixteen equivalent ErEr8Np4 cuboctahedra, faces with four equivalent NpEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Np4 cuboctahedra. All Er–Er bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe17C3 by Materials Project

Er2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.09 Å) and three longer (3.31 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with four equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.65 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent FeEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, and faces with four equivalent FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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