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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb6Cl13 by Materials Project

Yb6Cl13 is Baddeleyite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Yb+2.17+ sites. In the first Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–2.87 Å. In the second Yb+2.17+ site, Yb+2.17+ is bonded in a 7-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–3.31 Å. In the third Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.86 Å. In the fourth Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.78–2.92 Å. In the fifth Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.76–2.95 Å. In the sixth Yb+2.17+ site, Yb+2.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–3.20 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Yb+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Yb+2.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the eighth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Yb+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Yb+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of corner and edge-sharing ClYb4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb23Mg4Cu7 by Materials Project

Yb23Cu7Mg4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Yb atoms to form corner-sharing MgYb12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.72 Å) Mg–Yb bond lengths. In the second Mg site, Mg is bonded to two equivalent Mg and ten Yb atoms to form MgYb10Mg2 cuboctahedra that share corners with four MgYb12 cuboctahedra and faces with two equivalent MgYb10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Yb bond distances ranging from 3.48–3.64 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to one Mg and four equivalent Cu atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Yb–Cu bond lengths. In the second Yb site, Yb is bonded in a distorted bent 150 degrees geometry to two equivalent Mg, two equivalent Yb, and two Cu atoms. Both Yb–Yb bond lengths are 3.69 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Yb–Cu bond lengths. In the third Yb site, Yb is bonded in a 4-coordinate geometry to two Mg, two equivalent Yb, and two equivalent Cu atoms. Both Yb–Yb bond lengths are 3.82 Å. Both Yb–Cu bond lengths are 3.50 Å. In the fourth Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Cu atoms. All Yb–Cu bond lengths are 2.89 Å. In the fifth Yb site, Yb is bonded in a distorted T-shaped geometry to two equivalent Mg, ten Yb, and one Cu atom. Both Yb–Yb bond lengths are 3.81 Å. The Yb–Cu bond length is 3.62 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to eight Yb and one Cu atom. The Cu–Cu bond length is 2.51 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Sm2Se11)2 by Materials Project

Yb11(Sm2Se11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.78–3.57 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.16 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.84–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Yb–Se bond distances ranging from 2.83–3.15 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with three equivalent YbSe6 octahedra, and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–71°. There are a spread of Yb–Se bond distances ranging from 2.74–3.36 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent SeYb3Sm2Se octahedra and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.80 Å) and four longer (3.06 Å) Yb–Se bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.22 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 tetrahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form SeYb4 tetrahedra that share corners with four SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 83–84°. In the third Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share a cornercorner with one YbSe6 octahedra, corners with four SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with four SeYb3Sm2Se octahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–80°. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with two equivalent SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with three SeYb3Sm2Se octahedra, corners with six SeYb4 tetrahedra, and an edgeedge with one SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 22–32°. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share corners with two equivalent YbSe6 octahedra, corners with two equivalent SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with three SeYb3Sm2Se octahedra, and edges with three SeYb3Sm tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom. In the eleventh Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted corner and edge-sharing SeYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Ce2Se11)2 by Materials Project

Yb11(Ce2Se11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, and edges with four YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.78–2.99 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three equivalent YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with four equivalent YbSe6 octahedra, and edges with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Yb–Se bond distances ranging from 2.85–3.06 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.05 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Yb–Se bond distances ranging from 2.82–3.09 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with three YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Yb–Se bond distances ranging from 2.91–3.06 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.82 Å) and four longer (3.01 Å) Yb–Se bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.98–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.85–3.07 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the second Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with four SeYb3Ce trigonal pyramids, edges with five SeYb3Ce2 square pyramids, and edges with three SeYb3Ce trigonal pyramids. In the third Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with four SeYb3Ce2 square pyramids, corners with two SeYb3Ce2 trigonal bipyramids, corners with two equivalent SeYb3Ce trigonal pyramids, and edges with three SeYb3Ce2 square pyramids. In the fourth Se2- site, Se2- is bonded to three Yb+2.91+ and one Ce3+ atom to form distorted SeYb3Ce trigonal pyramids that share corners with three SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with six SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, and edges with two equivalent SeYb2Ce3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 trigonal pyramids that share corners with five SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with seven SeYb3Ce trigonal pyramids, edges with two equivalent SeYb3Ce2 square pyramids, and an edgeedge with one SeYb2Ce3 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 trigonal bipyramids that share corners with two equivalent SeYb3Ce2 square pyramids, corners with two equivalent SeYb2Ce3 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, an edgeedge with one SeYb3Ce2 square pyramid, and edges with three SeYb3Ce2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Yb+2.91+ and three Ce3+ atoms to form distorted SeYb2Ce3 trigonal bipyramids that share corners with four SeYb3Ce2 square pyramids, corners with two equivalent SeYb3Ce2 trigonal bipyramids, corners with three SeYb3Ce trigonal pyramids, edges with three SeYb3Ce2 square pyramids, edges with three SeYb3Ce2 trigonal bipyramids, and edges with three SeYb3Ce trigonal pyramids. In the tenth Se2- site, Se2- is bonded to three Yb+2.91+ and two equivalent Ce3+ atoms to form distorted SeYb3Ce2 square pyramids that share corners with four SeYb3Ce2 square pyramids, corners with five SeYb3Ce trigonal pyramids, edges with four SeYb3Ce2 square pyramids, edges with two equivalent SeYb2Ce3 trigonal bipyramids, and edges with two equivalent SeYb4 trigonal pyramids. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(U2S11)2 by Materials Project

Yb11(U2S11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.67–2.97 Å. In the second U3+ site, U3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.57–2.97 Å. There are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Yb–S bond distances ranging from 2.68–2.97 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Yb–S bond distances ranging from 2.68–2.93 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.87–3.26 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Yb–S bond distances ranging from 2.68–3.08 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Yb–S bond distances ranging from 2.60–2.92 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.66 Å) and four longer (2.86 Å) Yb–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four U3+ and one Yb+2.91+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one U3+ and four Yb+2.91+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the fourth S2- site, S2- is bonded to two equivalent U3+ and three Yb+2.91+ atoms to form a mixture of distorted edge and corner-sharing SYb3U2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two U3+ and two equivalent Yb+2.91+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent U3+ and three Yb+2.91+ atoms. In the seventh S2- site, S2- is bonded to five Yb+2.91+ atoms to form distorted edge-sharing SYb5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Yb+2.91+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one U3+ and four Yb+2.91+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent U3+ and one Yb+2.91+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Yb+2.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Mg3Si8 by Materials Project

Mg3Yb7Si8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.25 Å. In the second Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.82 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. There are seven inequivalent Yb+2.57+ sites. In the first Yb+2.57+ site, Yb+2.57+ is bonded to seven Si3- atoms to form distorted corner-sharing YbSi7 pentagonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.07–3.38 Å. In the second Yb+2.57+ site, Yb+2.57+ is bonded to seven Si3- atoms to form distorted corner-sharing YbSi7 pentagonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.07–3.34 Å. In the third Yb+2.57+ site, Yb+2.57+ is bonded in a 7-coordinate geometry to seven Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.95–3.45 Å. In the fourth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 3.01–3.15 Å. In the fifth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.93–3.08 Å. In the sixth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.98–3.08 Å. In the seventh Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.88–3.04 Å. There are eight inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to three Mg2+, five Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.36 Å. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.39 Å. In the third Si3- site, Si3- is bonded in a 8-coordinate geometry to three Mg2+, four Yb+2.57+, and one Si3- atom. In the fourth Si3- site, Si3- is bonded in a 8-coordinate geometry to one Mg2+, six Yb+2.57+, and one Si3- atom. In the fifth Si3- site, Si3- is bonded in a 9-coordinate geometry to two Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.41 Å. In the sixth Si3- site, Si3- is bonded in a 8-coordinate geometry to one Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.33 Å. In the seventh Si3- site, Si3- is bonded in a 8-coordinate geometry to seven Yb+2.57+ and one Si3- atom. In the eighth Si3- site, Si3- is bonded in a 8-coordinate geometry to two Mg2+, five Yb+2.57+, and one Si3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Sm2S11)2 by Materials Project

Yb11(Sm2S11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ 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 61–69°. There are a spread of Yb–S bond distances ranging from 2.72–2.97 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.36 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form distorted YbS6 square pyramids that share a cornercorner with one SYb3Sm2S octahedra, corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, corners with two equivalent YbS5 square pyramids, and edges with two equivalent YbS6 square pyramids. The corner-sharing octahedra tilt angles range from 28–70°. There are a spread of Yb–S bond distances ranging from 2.63–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.10 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent SYb3Sm2S octahedra, corners with two equivalent YbS6 square pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.65–3.05 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent YbS5 square pyramids and edges with two equivalent YbS6 octahedra. There are two shorter (2.67 Å) and four longer (2.97 Å) Yb–S bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–2.99 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted edge and corner-sharing SYb4 tetrahedra. In the third S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share a cornercorner with one SYb3Sm2S octahedra, corners with six SYb3Sm tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one S2- atom to form distorted SYb3Sm2S octahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with three YbS6 square pyramids, corners with five SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with three equivalent SYb3Sm2S octahedra, edges with two equivalent SYb4 tetrahedra, and edges with three SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with two equivalent SYb3Sm2S octahedra, corners with five SYb3Sm tetrahedra, an edgeedge with one SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the eighth S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb4 tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the ninth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb3Sm2S octahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 87°. In the tenth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with eight SYb4 tetrahedra, corners with four equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with three SYb3Sm tetrahedra, edges with two equivalent SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb8Tl3 by Materials Project

Yb8Tl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.22–3.63 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.22–3.61 Å. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.34–3.68 Å. In the fourth Yb site, Yb is bonded in a 2-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.21–3.74 Å. In the fifth Yb site, Yb is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.27–3.41 Å. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.15–3.64 Å. In the seventh Yb site, Yb is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.26–3.45 Å. In the eighth Yb site, Yb is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Yb–Tl bond distances ranging from 3.26–3.56 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Tl site, Tl is bonded in a 10-coordinate geometry to ten Yb atoms. In the third Tl site, Tl is bonded in a body-centered cubic geometry to eight Yb atoms. In the fourth Tl site, Tl is bonded in a distorted q6 geometry to ten Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb14Hg51 by Materials Project

Yb14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.78 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.67 Å. In the third Yb site, Yb is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.27–3.59 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.23–3.66 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.36–3.62 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.33 Å. In the second Hg site, Hg is bonded to four Yb and eight Hg atoms to form distorted face-sharing HgYb4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.90–3.28 Å. In the third Hg site, Hg is bonded in a 12-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.31 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.36 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.34 Å. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and six Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and four Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. In the twelfth Hg site, Hg is bonded in a 4-coordinate geometry to four Yb and four Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Yb and six Hg atoms. Both Hg–Hg bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb29Se32 by Materials Project

Yb29Se32 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are seven inequivalent Yb+2.21+ sites. In the first Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.92–2.98 Å. In the second Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.95 Å) and two longer (2.96 Å) Yb–Se bond lengths. In the third Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.92–2.98 Å. In the fourth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Yb–Se bond lengths are 2.95 Å. In the fifth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.89–2.97 Å. In the sixth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.90–2.95 Å. In the seventh Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (2.94 Å) Yb–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share corners with two equivalent SeYb6 octahedra, corners with four SeYb5 square pyramids, edges with eight SeYb6 octahedra, and edges with four SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share a cornercorner with one SeYb6 octahedra, corners with eight SeYb5 square pyramids, edges with five SeYb6 octahedra, and edges with three SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share corners with two equivalent SeYb6 octahedra, corners with seven SeYb5 square pyramids, edges with six SeYb6 octahedra, and edges with two equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share corners with two equivalent SeYb6 octahedra, corners with seven SeYb5 square pyramids, edges with six SeYb6 octahedra, and edges with two equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share a cornercorner with one SeYb6 octahedra, corners with eight SeYb5 square pyramids, edges with four equivalent SeYb6 octahedra, and edges with four equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share a cornercorner with one SeYb6 octahedra, corners with five SeYb5 square pyramids, edges with eight SeYb6 octahedra, and edges with four equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share corners with six equivalent SeYb6 octahedra, edges with three SeYb6 octahedra, and edges with nine SeYb5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve YbYb10Mg2 cuboctahedra, and faces with twenty YbYb10Mg2 cuboctahedra. All Mg–Yb bond lengths are 3.74 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the third Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are three shorter (3.74 Å) and one longer (3.76 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. Both Yb–Mg bond lengths are 3.74 Å. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the fifth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are two shorter (3.70 Å) and one longer (3.82 Å) Yb–Yb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ni7B2 by Materials Project

Yb3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. The Yb–Yb bond length is 3.02 Å. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to two Yb, twelve equivalent Ni, and six B atoms. The Yb–Yb bond length is 3.02 Å. All Yb–Ni bond lengths are 2.87 Å. All Yb–B bond lengths are 2.89 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to one Yb and twelve Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.93–2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Yb, one Ni, and two B atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Yb and six equivalent Ni atoms to form edge-sharing NiYb6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb8Al3Ga by Materials Project

Yb8GaAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to six Yb, two equivalent Ga, and four Al atoms to form a mixture of corner, edge, and face-sharing YbYb6Al4Ga2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.18–3.20 Å. Both Yb–Ga bond lengths are 3.73 Å. There are a spread of Yb–Al bond distances ranging from 3.73–3.76 Å. In the second Yb site, Yb is bonded to six Yb, one Ga, and five Al atoms to form a mixture of corner, edge, and face-sharing YbYb6Al5Ga cuboctahedra. There are four shorter (3.18 Å) and two longer (3.19 Å) Yb–Yb bond lengths. The Yb–Ga bond length is 3.76 Å. There are four shorter (3.73 Å) and one longer (3.75 Å) Yb–Al bond lengths. In the third Yb site, Yb is bonded to six Yb, three equivalent Ga, and three equivalent Al atoms to form YbYb6Al3Ga3 cuboctahedra that share corners with eighteen YbYb6Al4Ga2 cuboctahedra, edges with six equivalent YbYb6Al3Ga3 cuboctahedra, and faces with eighteen YbYb6Al4Ga2 cuboctahedra. All Yb–Ga bond lengths are 3.73 Å. All Yb–Al bond lengths are 3.73 Å. In the fourth Yb site, Yb is bonded to six Yb and six Al atoms to form YbYb6Al6 cuboctahedra that share corners with eighteen YbYb6Al4Ga2 cuboctahedra, edges with six equivalent YbYb6Al6 cuboctahedra, and faces with eighteen YbYb6Al4Ga2 cuboctahedra. All Yb–Al bond lengths are 3.73 Å. Ga is bonded in a 12-coordinate geometry to twelve Yb atoms. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to twelve Yb atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to twelve Yb atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to twelve Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to ten Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.55–3.98 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and eight Yb atoms to form distorted YbYb8Mg2 cuboctahedra that share corners with twenty-two YbYb8Mg2 cuboctahedra, edges with six YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.73–4.04 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with fourteen YbYb8Mg2 cuboctahedra, edges with thirteen YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.58–3.93 Å. In the third Yb site, Yb is bonded to one Mg and eleven Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb11Mg cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.92 Å. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb8Mg2 cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.83 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb9Mg3 cuboctahedra. Both Yb–Yb bond lengths are 3.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.57–3.74 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with eighteen YbYb12 cuboctahedra, edges with ten YbYb10Mg2 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.77–3.85 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form a mixture of edge, face, and corner-sharing YbYb8Mg4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.62–3.79 Å. In the third Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form a mixture of edge, face, and corner-sharing YbYb10Mg2 cuboctahedra. There are four shorter (3.70 Å) and two longer (3.79 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb12 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. There are two shorter (3.79 Å) and two longer (4.00 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb8Mg4 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. Both Yb–Yb bond lengths are 3.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Yb4Sn5 by Materials Project

Li5Yb4Sn5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.94 Å) and three longer (2.95 Å) Li–Yb bond lengths. There are one shorter (2.79 Å) and three longer (2.96 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Li–Yb bond lengths. There are one shorter (2.80 Å) and three longer (3.03 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four Yb and seven Sn atoms. There are three shorter (3.21 Å) and one longer (3.24 Å) Li–Yb bond lengths. There are a spread of Li–Sn bond distances ranging from 2.85–3.35 Å. In the fourth Li site, Li is bonded in a trigonal planar geometry to three equivalent Li, three equivalent Yb, and three equivalent Sn atoms. All Li–Li bond lengths are 3.04 Å. All Li–Yb bond lengths are 3.47 Å. All Li–Sn bond lengths are 2.83 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to three equivalent Li, four Yb, and four Sn atoms. There are one shorter (3.15 Å) and three longer (3.36 Å) Li–Yb bond lengths. There are three shorter (3.07 Å) and one longer (3.26 Å) Li–Sn bond lengths. There are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to seven Li and six Sn atoms. There are three shorter (3.32 Å) and three longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to four Li and six Sn atoms. There are three shorter (3.38 Å) and three longer (3.49 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded in a 11-coordinate geometry to four Li and seven Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.26–3.39 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four Li and four Sn atoms. There are one shorter (3.03 Å) and three longer (3.17 Å) Yb–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to four Li, four Yb, and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Li and six Yb atoms. In the third Sn site, Sn is bonded in a distorted trigonal planar geometry to three equivalent Li, three equivalent Yb, and three equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to seven Li and four Yb atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6H40N8O49 by Materials Project

Yb6H32(N2O13)3(NO3)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, four water molecules, and one Yb6H32(N2O13)3 cluster. In the Yb6H32(N2O13)3 cluster, there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.79 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.67 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.61 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Yb atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Yb and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Yb and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Yb and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Yb and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Yb and one N atom. In the nineteenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCd6 by Materials Project

Cd6Yb crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to seventeen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.34–3.78 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.29–3.71 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.25–3.74 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted q6 geometry to three Yb and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.08 Å. In the second Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.27 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.31 Å. In the fourth Cd site, Cd is bonded in a 11-coordinate geometry to three Yb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.15 Å. In the fifth Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.12 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.17 Å. In the seventh Cd site, Cd is bonded to three Yb and nine Cd atoms to form a mixture of edge and face-sharing CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.26 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.11 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.18 Å. In the tenth Cd site, Cd is bonded in a 8-coordinate geometry to one Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–2.89 Å. In the eleventh Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. The Cd–Cd bond length is 3.11 Å. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.26 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. In the fourteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.42 Å. In the fifteenth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Yb and nine Cd atoms. The Cd–Cd bond length is 3.10 Å. In the sixteenth Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six CdYb3Cd9 cuboctahedra. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Yb and seven Cd atoms. The Cd–Cd bond length is 3.06 Å.

36 MATERIALS SCIENCE↗