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DOE OSTI2020

Materials Data on ErCrHO5 by Materials Project

Er(OH)CrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.58 Å. In the second 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 2.24–2.64 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Er3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3TaO7 by Materials Project

Er3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Er–O bond distances ranging from 2.29–2.45 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 2.20–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Er–O bond distances ranging from 2.18–2.41 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four ErO7 pentagonal bipyramids, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCl2 by Materials Project

ErCl2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded to six equivalent Cl atoms to form a mixture of corner and edge-sharing ErCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.71 Å) and four longer (2.73 Å) Er–Cl bond lengths. Cl is bonded in a 3-coordinate geometry to three equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErTl2 by Materials Project

LiErTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.17 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.17 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErAu2 by Materials Project

LiErAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Li–Au bond lengths are 2.96 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Er–Au bond lengths are 2.96 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErHg2 by Materials Project

LiErHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.07 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.07 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErIn2 by Materials Project

LiErIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 3.13 Å. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.13 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgGe2 by Materials Project

Er2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.86 Å. Er is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.93 Å) and four longer (3.06 Å) Er–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Er, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgSn by Materials Project

MgErSn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.08 Å. Er is bonded to five equivalent Sn atoms to form a mixture of distorted corner and edge-sharing ErSn5 square pyramids. There are one shorter (3.10 Å) and four longer (3.13 Å) Er–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgCd2 by Materials Project

MgErCd2 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 Cd atoms. All Mg–Cd bond lengths are 3.11 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Er–Cd bond lengths are 3.11 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgHg2 by Materials Project

MgErHg2 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 Hg atoms. All Mg–Hg bond lengths are 3.10 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.10 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTaRu2 by Materials Project

ErTaRu2 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 2.82 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.82 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErThTc2 by Materials Project

ThErTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Th–Tc bond lengths are 3.00 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Er–Tc bond lengths are 3.00 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGaRh2 by Materials Project

ErRh2Ga 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 Rh atoms. All Er–Rh bond lengths are 2.79 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.79 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdPd2 by Materials Project

ErPd2Cd 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 Pd atoms. All Er–Pd bond lengths are 2.93 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. All Pd–Cd bond lengths are 2.93 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdRh2 by Materials Project

ErRh2Cd 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 Rh atoms. All Er–Rh bond lengths are 2.87 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. All Rh–Cd bond lengths are 2.87 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaErTl2 by Materials Project

NaErTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.27 Å. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.27 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaErRh2 by Materials Project

CaErRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ca–Rh bond lengths are 2.95 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.95 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Er atoms.

36 MATERIALS SCIENCE↗