Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “ErS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er3(P3Pd10)2 by Materials Project

Er3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing ErP6Pd12 cuboctahedra. All Er–Pd bond lengths are 2.99 Å. All Er–P bond lengths are 3.23 Å. In the second Er site, Er is bonded to sixteen Pd atoms to form distorted ErPd16 tetrahedra that share edges with six equivalent ErPd16 tetrahedra and faces with four equivalent ErP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Er–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three Er, nine Pd, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.04 Å. Both Pd–P bond lengths are 2.39 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Er, six equivalent Pd, and three equivalent P atoms. All Pd–P bond lengths are 2.50 Å. P is bonded in a 9-coordinate geometry to one Er and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er14Ti10O41 by Materials Project

Er14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with three TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Er–O bond distances ranging from 2.18–2.28 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 2.10–2.52 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.30 Å. In the fourth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.37 Å. In the fifth 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 2.17–2.47 Å. In the sixth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two equivalent ErO7 hexagonal pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the seventh Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids and edges with six TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.11–2.58 Å. In the eighth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two ErO7 hexagonal pyramids, edges with two TiO6 octahedra, and edges with two TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the ninth Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid, edges with three ErO7 hexagonal pyramids, and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.16–2.51 Å. In the tenth 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 2.22–2.82 Å. In the eleventh Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.58 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ti–O bond distances ranging from 2.01–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with three ErO8 hexagonal bipyramids, and edges with two ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent ErO8 hexagonal bipyramids, and edges with two equivalent ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with two OEr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with six OEr2Ti2 tetrahedra and edges with four OEr3Ti tetrahedra. In the ninth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form OEr2Ti2 tetrahedra that share corners with ten OEr2Ti2 tetrahedra and edges with four OEr4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr4 tetrahedra and an edgeedge with one OEr3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with seven OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with five OEr3Ti tetrahedra and edges with three OEr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with eight OEr4 tetrahedra and edges with two equivalent OEr3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Te2Ru by Materials Project

Er6RuTe2 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 Ru and four equivalent Te atoms. The Er–Ru bond length is 3.24 Å. All Er–Te bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.22 Å. Ru 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 NaEr3 by Materials Project

NaEr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Er atoms. There are eight shorter (3.42 Å) and six longer (3.95 Å) Na–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Er atoms. All Er–Er bond lengths are 3.42 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEr3 by Materials Project

YbEr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Er atoms to form YbEr12 cuboctahedra that share corners with four equivalent YbEr12 cuboctahedra, corners with eight equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen equivalent ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and eight longer (3.57 Å) Yb–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Yb and eight Er atoms to form ErYb4Er8 cuboctahedra that share corners with twelve equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.57 Å) Er–Er bond lengths. In the second Er site, Er is bonded to four equivalent Yb and eight equivalent Er atoms to form ErYb4Er8 cuboctahedra that share corners with four equivalent ErYb4Er8 cuboctahedra, corners with eight equivalent YbEr12 cuboctahedra, edges with twenty-four ErYb4Er8 cuboctahedra, faces with six equivalent YbEr12 cuboctahedra, and faces with twelve ErYb4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3MnB7 by Materials Project

Er3MnB7 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 2.60–2.71 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 2.60–2.66 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Mn–B bond distances ranging from 2.26–2.28 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 (1.95 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Mn, and three B atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Mn, and three B atoms. There is one shorter (1.72 Å) and one longer (1.92 Å) B–B bond length. In the fourth B site, B is bonded in a 8-coordinate geometry to four equivalent Er, two equivalent Mn, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗