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At least 1,603 records · Page 89
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DOE OSTI2020

Materials Data on Er2US3O2 by Materials Project

UEr2O2S3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.97 Å. All U–O bond lengths are 2.26 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Er–S bond lengths are 2.95 Å. All Er–O bond lengths are 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Er3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Er3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Er3+ atoms to form a mixture of corner and edge-sharing OEr2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTm3 by Materials Project

Tm3Er is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Er atoms to form TmEr4Tm8 cuboctahedra that share corners with four equivalent ErTm12 cuboctahedra, corners with fourteen equivalent TmEr4Tm8 cuboctahedra, edges with six equivalent ErTm12 cuboctahedra, edges with twelve equivalent TmEr4Tm8 cuboctahedra, faces with four equivalent ErTm12 cuboctahedra, and faces with sixteen equivalent TmEr4Tm8 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.55 Å) Tm–Tm bond lengths. There are two shorter (3.45 Å) and two longer (3.55 Å) Tm–Er bond lengths. Er is bonded to twelve equivalent Tm atoms to form ErTm12 cuboctahedra that share corners with six equivalent ErTm12 cuboctahedra, corners with twelve equivalent TmEr4Tm8 cuboctahedra, edges with eighteen equivalent TmEr4Tm8 cuboctahedra, faces with eight equivalent ErTm12 cuboctahedra, and faces with twelve equivalent TmEr4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgTl2 by Materials Project

MgErTl2 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 Tl atoms. All Mg–Tl bond lengths are 3.23 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.23 Å. Tl 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 LaErSe2 by Materials Project

ErLaSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Se atoms to form ErSe6 octahedra that share corners with six equivalent LaSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Er–Se bond lengths are 2.85 Å. La is bonded to six equivalent Se atoms to form LaSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All La–Se bond lengths are 3.06 Å. Se is bonded to three equivalent Er and three equivalent La atoms to form a mixture of corner and edge-sharing SeLa3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAu4 by Materials Project

ErAu4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Au atoms to form a mixture of edge and face-sharing ErAu12 cuboctahedra. There are eight shorter (3.01 Å) and four longer (3.03 Å) Er–Au bond lengths. Au is bonded to three equivalent Er atoms to form a mixture of distorted edge and corner-sharing AuEr3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoErMg2 by Materials Project

Mg2ErHo 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 four equivalent Er and four equivalent Ho atoms. All Mg–Er bond lengths are 3.26 Å. All Mg–Ho bond lengths are 3.26 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ho is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Tl2Cu5S8 by Materials Project

Er3Cu5Tl2S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four ErS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four ErS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Er–S bond distances ranging from 2.68–2.80 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and edges with four ErS6 octahedra. There are three shorter (2.35 Å) and one longer (2.56 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and edges with four ErS6 octahedra. There are three shorter (2.37 Å) and one longer (2.47 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one Tl1+ and three S2- atoms. The Cu–Tl bond length is 2.93 Å. There are one shorter (2.26 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ErS6 octahedra, corners with four CuS4 tetrahedra, edges with three ErS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–59°. There are a spread of Cu–S bond distances ranging from 2.33–2.53 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ErS6 octahedra, corners with four CuS4 tetrahedra, edges with three ErS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–59°. There are a spread of Cu–S bond distances ranging from 2.34–2.51 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to one Cu1+ and five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.16–3.45 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Er3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, three Cu1+, and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+, two Cu1+, and two equivalent Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Er3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, three Cu1+, and two equivalent Tl1+ atoms. In the seventh S2- site, S2- is bonded to three Er3+, two equivalent Cu1+, and one Tl1+ atom to form distorted edge-sharing SEr3TlCu2 octahedra. In the eighth S2- site, S2- is bonded to three Er3+, two equivalent Cu1+, and one Tl1+ atom to form distorted edge-sharing SEr3TlCu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Al2Ni6H7 by Materials Project

Er3Ni6Al2H7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent H atoms. All Er–H bond lengths are 2.14 Å. Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent H atoms. Both Ni–Al bond lengths are 2.51 Å. Both Ni–H bond lengths are 1.70 Å. Al is bonded in a distorted linear geometry to six equivalent Ni and two equivalent H atoms. Both Al–H bond lengths are 2.00 Å. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Er and one Al atom to form a mixture of edge and corner-sharing HEr3Al tetrahedra. In the second H site, H is bonded to four equivalent Ni atoms to form distorted corner-sharing HNi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCdAu2 by Materials Project

ErAu2Cd 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 Au atoms. All Er–Au bond lengths are 3.01 Å. Au is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. All Au–Cd bond lengths are 3.01 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbErHg2 by Materials Project

ErTbHg2 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 3.23 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tb–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErLuHg2 by Materials Project

LuErHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.18 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbErSe2 by Materials Project

YbErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Se atoms to form YbSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.91 Å. Er is bonded to six equivalent Se atoms to form ErSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Er–Se bond lengths are 2.87 Å. Se is bonded to three equivalent Yb and three equivalent Er atoms to form a mixture of corner and edge-sharing SeYb3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErIn2 by Materials Project

ErGdIn2 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 3.29 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Gd–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Er by Materials Project

K3Er is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Er atoms. All K–K bond lengths are 4.21 Å. All K–Er bond lengths are 4.21 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Er is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbErIn2 by Materials Project

ErTbIn2 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 3.25 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.25 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Er by Materials Project

ErCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ce atoms to form ErCe12 cuboctahedra that share corners with twelve equivalent ErCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Er4 cuboctahedra, faces with six equivalent ErCe12 cuboctahedra, and faces with twelve equivalent CeCe8Er4 cuboctahedra. All Er–Ce bond lengths are 3.42 Å. Ce is bonded to four equivalent Er and eight equivalent Ce atoms to form CeCe8Er4 cuboctahedra that share corners with twelve equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen equivalent CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Er4 cuboctahedra. All Ce–Ce bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPd3S4 by Materials Project

ErPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Er–S bond lengths are 2.90 Å. Pd is bonded in a square co-planar geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. S is bonded to two equivalent Er and three equivalent Pd atoms to form a mixture of edge and corner-sharing SEr2Pd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlAu by Materials Project

ErAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Er–Au bond distances ranging from 3.03–3.13 Å. Au is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.63–2.73 Å. Al is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗