Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Yb”

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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbY3 by Materials Project

YbY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Y atoms to form YbY12 cuboctahedra that share corners with four equivalent YbY12 cuboctahedra, corners with eight equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen equivalent YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and eight longer (3.62 Å) Yb–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Yb and eight Y atoms to form YYb4Y8 cuboctahedra that share corners with twelve equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.62 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Yb and eight equivalent Y atoms to form YYb4Y8 cuboctahedra that share corners with four equivalent YYb4Y8 cuboctahedra, corners with eight equivalent YbY12 cuboctahedra, edges with twenty-four YYb4Y8 cuboctahedra, faces with six equivalent YbY12 cuboctahedra, and faces with twelve YYb4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Al2O9 by Materials Project

Yb4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five AlO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.45 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.67 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.78 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent YbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 tetrahedra that share corners with five OYb3Al tetrahedra, corners with two equivalent OYb3Al trigonal pyramids, edges with two OYb4 tetrahedra, and an edgeedge with one OYb3Al trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Yb3+ and one Al3+ atom to form distorted OYb3Al tetrahedra that share corners with six OYb4 tetrahedra, a cornercorner with one OYb3Al trigonal pyramid, an edgeedge with one OYb2Al2 tetrahedra, and an edgeedge with one OYb3Al trigonal pyramid. In the fifth O2- site, O2- is bonded to two Yb3+ and two Al3+ atoms to form distorted OYb2Al2 tetrahedra that share corners with three OYb4 tetrahedra, edges with two OYb4 tetrahedra, and an edgeedge with one OYb3Al trigonal pyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Al3+ atom to form distorted OYb3Al trigonal pyramids that share corners with six OYb4 tetrahedra and edges with three OYb2Al2 tetrahedra. In the eighth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 tetrahedra that share corners with six OYb4 tetrahedra, corners with three equivalent OYb3Al trigonal pyramids, and edges with three OYb4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbN7O15 by Materials Project

Yb(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Yb(NO3)5 clusters. In each Yb(NO3)5 cluster, Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.45–2.69 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Yb3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTi2O5F by Materials Project

YbTi2O5F crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.53 Å. Both Yb–F bond lengths are 2.37 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Both Yb–F bond lengths are 2.30 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. The Ti–F bond length is 2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ti4+ atom. F1- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb10Ni28As19 by Materials Project

Yb10Ni28As19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with four equivalent YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with eight NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are a spread of Yb–As bond distances ranging from 3.02–3.04 Å. In the second Yb2+ site, Yb2+ is bonded to six As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with four equivalent YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, edges with seven NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are a spread of Yb–As bond distances ranging from 2.97–3.05 Å. In the third Yb2+ site, Yb2+ is bonded to six equivalent As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. All Yb–As bond lengths are 2.96 Å. In the fourth Yb2+ site, Yb2+ is bonded to six As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with eight YbAs6 pentagonal pyramids, corners with eight NiAs4 tetrahedra, edges with four YbAs6 pentagonal pyramids, edges with four NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are four shorter (3.02 Å) and two longer (3.04 Å) Yb–As bond lengths. There are ten inequivalent Ni+1.32+ sites. In the first Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six YbAs6 pentagonal pyramids, a cornercorner with one NiAs5 square pyramid, corners with six NiAs4 tetrahedra, edges with four YbAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.39–2.44 Å. In the second Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.45 Å. In the third Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.43 Å. In the fourth Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with five NiAs4 tetrahedra, edges with four YbAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.41 Å. In the fifth Ni+1.32+ site, Ni+1.32+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ni–As bond distances ranging from 2.27–2.31 Å. In the sixth Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with three equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.40 Å) Ni–As bond lengths. In the seventh Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with eleven NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.43 Å. In the eighth Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with eight YbAs6 pentagonal pyramids, corners with six NiAs4 tetrahedra, edges with two YbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.35 Å. In the ninth Ni+1.32+ site, Ni+1.32+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.34 Å. In the tenth Ni+1.32+ site, Ni+1.32+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with six YbAs6 pentagonal pyramids, corners with ten NiAs4 tetrahedra, edges with two YbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with eight NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.39–2.70 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 3-coordinate geometry to six equivalent Yb2+ and three equivalent Ni+1.32+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.32+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.32+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.32+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.32+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to four Yb2+ and five Ni+1.32+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to four Yb2+ and five Ni+1.32+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPr3 by Materials Project

YbPr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Pr atoms to form YbPr12 cuboctahedra that share corners with six equivalent YbPr12 cuboctahedra, corners with twelve PrYb4Pr8 cuboctahedra, edges with eighteen PrYb4Pr8 cuboctahedra, faces with eight equivalent YbPr12 cuboctahedra, and faces with twelve PrYb4Pr8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Yb–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Yb and eight Pr atoms to form PrYb4Pr8 cuboctahedra that share corners with four equivalent YbPr12 cuboctahedra, corners with fourteen PrYb4Pr8 cuboctahedra, edges with six equivalent YbPr12 cuboctahedra, edges with twelve PrYb4Pr8 cuboctahedra, faces with four equivalent YbPr12 cuboctahedra, and faces with sixteen PrYb4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.78 Å. In the second Pr site, Pr is bonded to four equivalent Yb and eight Pr atoms to form PrYb4Pr8 cuboctahedra that share corners with four equivalent YbPr12 cuboctahedra, corners with fourteen PrYb4Pr8 cuboctahedra, edges with six equivalent YbPr12 cuboctahedra, edges with twelve PrYb4Pr8 cuboctahedra, faces with four equivalent YbPr12 cuboctahedra, and faces with sixteen PrYb4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(SO4)3 by Materials Project

Yb2(SO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. All Yb–O bond lengths are 2.32 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.32 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.30 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–34°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. All S–O bond lengths are 1.48 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2S3 by Materials Project

Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.85 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.72–2.99 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.01 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Yb–S bond distances ranging from 2.75–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb4 trigonal pyramids, edges with two equivalent SYb5 trigonal bipyramids, and edges with two equivalent SYb4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with six equivalent SYb4 trigonal pyramids and edges with two equivalent SYb5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with four SYb5 trigonal bipyramids, corners with two equivalent SYb4 trigonal pyramids, an edgeedge with one SYb5 trigonal bipyramid, and an edgeedge with one SYb4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Yb3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSI by Materials Project

YbSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Yb–S bond lengths. There are a spread of Yb–I bond distances ranging from 3.57–3.65 Å. In the second Yb3+ site, Yb3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Yb–S bond lengths are 2.69 Å. All Yb–I bond lengths are 3.74 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Yb3+ and six I1- atoms. There are a spread of S–I bond distances ranging from 3.64–3.73 Å. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Yb3+ and six equivalent I1- atoms. All S–I bond lengths are 3.56 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to six Yb3+ and six S2- atoms. In the second I1- site, I1- is bonded to six equivalent Yb3+ and six equivalent S2- atoms to form distorted face-sharing IYb6S6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGa4 by Materials Project

YbGa4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.23–3.52 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.48–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. The Ga–Ga bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAsPt by Materials Project

YbPtAs 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 Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of face and edge-sharing YbAs6Pt6 cuboctahedra. All Yb–Pt bond lengths are 3.13 Å. All Yb–As bond lengths are 3.20 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of face and edge-sharing YbAs6Pt6 cuboctahedra. All Yb–Pt bond lengths are 3.19 Å. All Yb–As bond lengths are 3.12 Å. Pt2- is bonded in a 9-coordinate geometry to six Yb3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.49 Å. As1- is bonded in a 9-coordinate geometry to six Yb3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4MnS7 by Materials Project

Yb4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with two equivalent YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Yb–S bond distances ranging from 2.66–2.84 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with six YbS6 octahedra, corners with two equivalent YbS5 square pyramids, edges with two equivalent MnS6 octahedra, edges with four YbS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Yb–S bond distances ranging from 2.77–3.03 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one MnS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, corners with two equivalent YbS5 square pyramids, edges with two equivalent YbS6 octahedra, an edgeedge with one YbS7 pentagonal bipyramid, and edges with three equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Yb–S bond distances ranging from 2.67–2.99 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, a cornercorner with one SYb4S trigonal bipyramid, edges with two equivalent YbS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Yb–S bond distances ranging from 2.65–3.14 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three YbS6 octahedra, corners with two equivalent YbS5 square pyramids, corners with two equivalent SYb4S trigonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Mn–S bond distances ranging from 2.26–2.55 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Mn2+, and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded to four Yb3+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, and edges with three SYb4S trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–67°. In the fourth S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Mn2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with four equivalent SYb4S trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4S trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb4 tetrahedra, corners with six SYb4S trigonal bipyramids, edges with two equivalent SYb3Mn2 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three Yb3+ and two equivalent Mn2+ atoms to form distorted SYb3Mn2 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Mn2 square pyramids, and edges with two equivalent SYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb16Sb8S45 by Materials Project

Yb16Sb8S45 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.91 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.82- atoms. There are a spread of Yb–S bond distances ranging from 2.75–3.16 Å. In the third Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.79–2.92 Å. In the fourth Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.92 Å. There are three inequivalent Sb+4.25+ sites. In the first Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.17 Å. In the second Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to three S+1.82- atoms. All Sb–S bond lengths are 2.44 Å. In the third Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.15 Å. There are fourteen inequivalent S+1.82- sites. In the first S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.00 Å. In the second S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the third S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fourth S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fifth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the sixth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the seventh S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the eighth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the ninth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Sb+4.25+ atoms. In the tenth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and one Sb+4.25+ atom. In the eleventh S+1.82- site, S+1.82- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two Sb+4.25+ atoms. In the twelfth S+1.82- site, S+1.82- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.01 Å. In the thirteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four equivalent Yb3+ atoms. In the fourteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAg3 by Materials Project

YbAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.00 Å) and six longer (3.46 Å) Yb–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Yb and four equivalent Ag atoms to form a mixture of distorted face, edge, and corner-sharing AgYb4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.00 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YbC2(O3F)2 by Materials Project

Na3Yb(CO3)2F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.98 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.64 Å. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Na–F bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.63 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) Yb–F bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.65 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Yb–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F1- site, F1- is bonded to three Na1+ and one Yb3+ atom to form distorted corner-sharing FNa3Yb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEu3 by Materials Project

YbEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (3.79 Å) and six longer (4.37 Å) Yb–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.79 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2FeC4 by Materials Project

Yb2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Yb+2.50+ is bonded in a 7-coordinate geometry to nine C2- atoms. There are a spread of Yb–C bond distances ranging from 2.50–2.86 Å. Fe3+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CYb5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Fe–C bond lengths are 1.95 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Yb+2.50+ and one C2- atom to form distorted CYb5C octahedra that share corners with six equivalent CYb5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CYb5C octahedra. The corner-sharing octahedra tilt angles range from 8–58°. The C–C bond length is 1.31 Å. In the second C2- site, C2- is bonded in a 7-coordinate geometry to four equivalent Yb+2.50+, two equivalent Fe3+, and one C2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCe3 by Materials Project

YbCe3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Ce atoms to form YbCe12 cuboctahedra that share corners with six equivalent YbCe12 cuboctahedra, corners with twelve CeYb4Ce8 cuboctahedra, edges with eighteen CeYb4Ce8 cuboctahedra, faces with eight equivalent YbCe12 cuboctahedra, and faces with twelve CeYb4Ce8 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.57 Å) Yb–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Yb and eight Ce atoms to form CeYb4Ce8 cuboctahedra that share corners with four equivalent YbCe12 cuboctahedra, corners with fourteen equivalent CeYb4Ce8 cuboctahedra, edges with six equivalent YbCe12 cuboctahedra, edges with twelve CeYb4Ce8 cuboctahedra, faces with four equivalent YbCe12 cuboctahedra, and faces with sixteen CeYb4Ce8 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.41–3.71 Å. In the second Ce site, Ce is bonded to four equivalent Yb and eight Ce atoms to form CeYb4Ce8 cuboctahedra that share corners with four equivalent YbCe12 cuboctahedra, corners with fourteen CeYb4Ce8 cuboctahedra, edges with six equivalent YbCe12 cuboctahedra, edges with twelve CeYb4Ce8 cuboctahedra, faces with four equivalent YbCe12 cuboctahedra, and faces with sixteen CeYb4Ce8 cuboctahedra. There are one shorter (3.41 Å) and one longer (3.71 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗