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DOE OSTI2020

Materials Data on LaErTl2 by Materials Project

ErLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.36 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTmIn2 by Materials Project

TmErIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tm–In bond lengths are 3.24 Å. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.24 Å. In is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErScRu2 by Materials Project

ErScRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.85 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.85 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba10Er5Cu15O34 by Materials Project

Ba10Er5Cu15O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.37–2.41 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.38–2.42 Å. In the third Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Er–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.46 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.97 Å) Cu–O bond length. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Er3+, and two Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Er3+, and two Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.20+ atoms.

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Materials Data on PmErAl2 by Materials Project

ErPmAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Er–Al bond lengths are 3.14 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.14 Å. Al is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pm atoms.

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Materials Data on ErMgAg2 by Materials Project

MgErAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Mg–Ag bond lengths are 3.02 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Er–Ag bond lengths are 3.02 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Eu3Er by Materials Project

ErEu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Eu atoms to form ErEu12 cuboctahedra that share corners with six equivalent ErEu12 cuboctahedra, corners with twelve equivalent EuEu8Er4 cuboctahedra, edges with eighteen equivalent EuEu8Er4 cuboctahedra, faces with eight equivalent ErEu12 cuboctahedra, and faces with twelve equivalent EuEu8Er4 cuboctahedra. There are six shorter (3.77 Å) and six longer (3.83 Å) Er–Eu bond lengths. Eu is bonded to four equivalent Er and eight equivalent Eu atoms to form EuEu8Er4 cuboctahedra that share corners with four equivalent ErEu12 cuboctahedra, corners with fourteen equivalent EuEu8Er4 cuboctahedra, edges with six equivalent ErEu12 cuboctahedra, edges with twelve equivalent EuEu8Er4 cuboctahedra, faces with four equivalent ErEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Er4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.75–3.90 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Er by Materials Project

Rb3Er is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Er atoms. All Rb–Rb bond lengths are 4.42 Å. All Rb–Er bond lengths are 4.42 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Er is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr(ErS2)3 by Materials Project

Pr(ErS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Er–S bond distances ranging from 2.68–2.91 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Er–S bond distances ranging from 2.66–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Pr3+ atom to form distorted SPrEr3 trigonal pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with three equivalent SPr2Er3 square pyramids, and edges with two equivalent SPr3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 square pyramids that share corners with six SPr2Er3 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with four equivalent SPr2Er3 square pyramids, edges with two SPr2Er3 trigonal bipyramids, and edges with three equivalent SPrEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with two equivalent SPr3Er2 trigonal bipyramids, corners with three equivalent SPrEr3 trigonal pyramids, an edgeedge with one SPr2Er3 square pyramid, and edges with five SPr2Er3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Pr3+ atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with four equivalent SPr2Er3 square pyramids, corners with two equivalent SPr2Er3 trigonal bipyramids, a cornercorner with one SPrEr3 trigonal pyramid, an edgeedge with one SPr2Er3 square pyramid, edges with seven SPr2Er3 trigonal bipyramids, and edges with two equivalent SPrEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaErIn2 by Materials Project

ErLaIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.34 Å. La is bonded in a body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.34 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ni by Materials Project

Er4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Ni clusters. Er is bonded in a single-bond geometry to one Ni atom. The Er–Ni bond length is 2.50 Å. Ni is bonded in a tetrahedral geometry to four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmErTl2 by Materials Project

ErPmTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.32 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.32 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbEr3O6 by Materials Project

ErRbEr2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two erbium molecules; four water molecules; and one RbEr2O4 sheet oriented in the (0, 0, 1) direction. In the RbEr2O4 sheet, Rb is bonded in a square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.82 Å. Er is bonded in a linear geometry to two equivalent O atoms. Both Er–O bond lengths are 1.96 Å. O is bonded in a linear geometry to one Rb and one Er atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Er by Materials Project

K3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Er atoms to form distorted KK8Er4 cuboctahedra that share corners with four equivalent ErK12 cuboctahedra, corners with fourteen equivalent KK8Er4 cuboctahedra, edges with six equivalent ErK12 cuboctahedra, edges with twelve equivalent KK8Er4 cuboctahedra, faces with four equivalent ErK12 cuboctahedra, and faces with sixteen equivalent KK8Er4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.15–4.44 Å. There are two shorter (4.27 Å) and two longer (4.30 Å) K–Er bond lengths. Er is bonded to twelve equivalent K atoms to form ErK12 cuboctahedra that share corners with six equivalent ErK12 cuboctahedra, corners with twelve equivalent KK8Er4 cuboctahedra, edges with eighteen equivalent KK8Er4 cuboctahedra, faces with eight equivalent ErK12 cuboctahedra, and faces with twelve equivalent KK8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Er2MgNi2 by Materials Project

MgEr2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.89 Å. Er is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.83 Å) and four longer (2.86 Å) Er–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Er, and one Ni atom. The Ni–Ni bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3Er by Materials Project

Sr3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Er atoms to form distorted SrSr8Er4 cuboctahedra that share corners with four equivalent ErSr12 cuboctahedra, corners with fourteen equivalent SrSr8Er4 cuboctahedra, edges with six equivalent ErSr12 cuboctahedra, edges with twelve equivalent SrSr8Er4 cuboctahedra, faces with four equivalent ErSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Er4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.93–4.17 Å. There are two shorter (3.99 Å) and two longer (4.05 Å) Sr–Er bond lengths. Er is bonded to twelve equivalent Sr atoms to form ErSr12 cuboctahedra that share corners with six equivalent ErSr12 cuboctahedra, corners with twelve equivalent SrSr8Er4 cuboctahedra, edges with eighteen equivalent SrSr8Er4 cuboctahedra, faces with eight equivalent ErSr12 cuboctahedra, and faces with twelve equivalent SrSr8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ErCdHg2 by Materials Project

ErHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.11 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.11 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2C by Materials Project

Er2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Er2C sheets oriented in the (0, 0, 1) direction. Er is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Er–C bond lengths are 2.45 Å. C is bonded to six equivalent Er atoms to form edge-sharing CEr6 octahedra.

36 MATERIALS SCIENCE↗