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DOE OSTI2020

Materials Data on Yb10Ti6O27 by Materials Project

Yb10Ti6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first 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 2.30–2.50 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 2.17–2.63 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.41 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 2.24–2.50 Å. In the fifth 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 2.19–2.63 Å. In the sixth 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 2.24–2.80 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.49 Å. In the eighth 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 2.26–2.87 Å. In the ninth Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted edge-sharing YbO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.18–2.43 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share an edgeedge with one TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.45 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.66 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.38 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.37 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–1.97 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb3+ atoms to form a mixture of corner and edge-sharing OYb5 square pyramids. In the second O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted edge-sharing OYb3Ti trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.31 Å. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+, one Ti4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent OYb5 square pyramids and an edgeedge with one OYb3Ti trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCd6 by Materials Project

Cd6Yb crystallizes in the cubic I23 space group. The structure is three-dimensional. Yb is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.31–3.70 Å. There are nine inequivalent Cd sites. In the first Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four equivalent CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six equivalent CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.35 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.14 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.23 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–2.99 Å. In the fifth Cd site, Cd is bonded in a distorted q6 geometry to three equivalent Yb and six Cd atoms. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are one shorter (3.02 Å) and one longer (3.04 Å) Cd–Cd bond lengths. In the seventh 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 3.04–3.27 Å. In the eighth Cd site, Cd is bonded to three equivalent Yb and nine Cd atoms to form CdYb3Cd9 cuboctahedra that share an edgeedge with one CdYb3Cd9 cuboctahedra and faces with nine CdYb2Cd10 cuboctahedra. The Cd–Cd bond length is 3.04 Å. In the ninth Cd site, Cd is bonded in a 7-coordinate geometry to seven Cd atoms. All Cd–Cd bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.41 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.21–2.37 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.39 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.14–2.49 Å. In the fifth 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 2.29–2.59 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.17–2.47 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–95°. There are a spread of Yb–O bond distances ranging from 2.13–2.50 Å. In the eighth 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 2.20–2.69 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.19–2.45 Å. In the tenth 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 2.24–2.60 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.00 Å. In the third Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.85–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent YbO6 octahedra and edges with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.51 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with six OYb4 tetrahedra and edges with two equivalent OYb3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, corners with two OYb2Ti2 trigonal pyramids, and edges with two OYb4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share corners with two equivalent OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.76 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with two equivalent OYb4 tetrahedra, edges with three OYb3Ti tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with three OYb4 tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and edges with three OYb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with eight OYb4 tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, one Ti4+, and two equivalent O2- atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with four OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with four OYb4 tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-seventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYb(SO5)2 by Materials Project

KYb(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one Yb atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Yb atom. In the ninth O site, O is bonded in a distorted linear geometry to one Yb and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbFe5P3 by Materials Project

YbFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.95–3.10 Å. There are a spread of Yb–P bond distances ranging from 2.78–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the third Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.35 Å. In the fifth Fe site, Fe is bonded to one Yb and four P atoms to form distorted FeYbP4 tetrahedra that share corners with nine FeYb3P4 tetrahedra, edges with five FeYbP4 tetrahedra, and faces with two equivalent FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.17–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Pt9 by Materials Project

Yb5Pt9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded in a 9-coordinate geometry to nine Pt+1.56- atoms. There are a spread of Yb–Pt bond distances ranging from 2.87–3.06 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded in a distorted q6 geometry to ten Pt+1.56- atoms. There are a spread of Yb–Pt bond distances ranging from 2.74–2.97 Å. There are three inequivalent Pt+1.56- sites. In the first Pt+1.56- site, Pt+1.56- is bonded to five Yb+2.80+ atoms to form distorted PtYb5 cuboctahedra that share corners with ten equivalent PtYb5 cuboctahedra, a cornercorner with one PtYb6 octahedra, an edgeedge with one PtYb5 cuboctahedra, an edgeedge with one PtYb6 octahedra, a faceface with one PtYb5 cuboctahedra, and a faceface with one PtYb6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Pt+1.56- site, Pt+1.56- is bonded in a 5-coordinate geometry to five Yb+2.80+ atoms. In the third Pt+1.56- site, Pt+1.56- is bonded to six Yb+2.80+ atoms to form distorted PtYb6 octahedra that share corners with four equivalent PtYb5 cuboctahedra, corners with two equivalent PtYb6 octahedra, edges with four equivalent PtYb5 cuboctahedra, and faces with four equivalent PtYb5 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbI3O11 by Materials Project

YbO11I3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.54 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Yb and two equivalent I atoms. There are one shorter (1.91 Å) and one longer (2.60 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.39 Å) O–I bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Yb and one I atom. The O–I bond length is 2.64 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Yb atom. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to six O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbRe3O16 by Materials Project

YbRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four YbRe3O16 ribbons oriented in the (1, 0, 0) direction. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.50 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Yb atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Yb atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Yb atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Yb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbI3O10 by Materials Project

YbO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.40 Å. The O–I bond length is 2.07 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Yb, one O, and one I atom. The O–O bond length is 1.41 Å. The O–I bond length is 2.49 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Yb, one O, and one I atom. The O–I bond length is 2.44 Å. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Yb and two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.17 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Mn2C3)6 by Materials Project

Yb(Yb5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two ytterbium molecules and one Yb5(Mn2C3)3 framework. In the Yb5(Mn2C3)3 framework, there are two inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six equivalent C+3.11- atoms to form distorted YbC6 pentagonal pyramids that share corners with six equivalent YbC6 pentagonal pyramids and edges with six equivalent YbC8 hexagonal bipyramids. There are three shorter (2.58 Å) and three longer (2.66 Å) Yb–C bond lengths. In the second Yb+2.91+ site, Yb+2.91+ is bonded to eight C+3.11- atoms to form distorted YbC8 hexagonal bipyramids that share edges with two equivalent YbC8 hexagonal bipyramids, edges with four equivalent YbC6 pentagonal pyramids, and faces with four equivalent YbC8 hexagonal bipyramids. There are four shorter (2.55 Å) and four longer (2.63 Å) Yb–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.82 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Yb+2.91+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.36 Å. In the second C+3.11- site, C+3.11- is bonded to four Yb+2.91+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CYb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAl7Cu5 by Materials Project

YbCu5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to ten Cu and ten Al atoms. There are a spread of Yb–Cu bond distances ranging from 3.16–3.34 Å. There are a spread of Yb–Al bond distances ranging from 2.97–3.21 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, three Cu, and seven Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.82 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Yb, six Cu, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Yb, five Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.81 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.73 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, five Cu, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.48 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.37 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one TiO6 pentagonal pyramid, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Yb–O bond distances ranging from 2.24–2.37 Å. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent TiO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.12–2.44 Å. In the fifth 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 2.23–2.53 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.50 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.10–2.68 Å. In the eighth 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 2.21–2.72 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, edges with two YbO7 pentagonal bipyramids, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Yb–O bond distances ranging from 2.21–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one YbO6 octahedra, edges with two YbO7 pentagonal bipyramids, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with four equivalent YbO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.01 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.85–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent YbO6 octahedra, corners with two equivalent YbO7 pentagonal bipyramids, and edges with four YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share an edgeedge with one TiO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four YbO7 pentagonal bipyramids, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.27 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Yb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.72 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted edge-sharing OYb2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, an edgeedge with one OYb2Ti2 tetrahedra, and edges with two equivalent OYb3Ti trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted pentagonal planar geometry to two equivalent Yb3+, one Ti4+, and two equivalent O2- atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with four OYb2Ti2 tetrahedra, an edgeedge with one OYb4 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three equivalent OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with two OYb4 tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with six OYb2Ti2 tetrahedra and edges with two equivalent OYb3Ti trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Sn5 by Materials Project

Yb3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.15–3.54 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.28–3.53 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to six Yb and three Sn atoms. There are two shorter (3.06 Å) and one longer (3.09 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Yb and four Sn atoms. There are one shorter (3.20 Å) and one longer (3.36 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Yb and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbIn7Cu5 by Materials Project

YbCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Yb–Cu bond distances ranging from 3.52–3.69 Å. There are a spread of Yb–In bond distances ranging from 3.14–3.56 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–2.86 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.01 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.79–2.98 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Yb, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Yb, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Yb, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.00–3.11 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.96 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Yb, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCo3 by Materials Project

YbCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Yb–Co bond distances ranging from 2.88–3.01 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.17 Å) Yb–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Yb and seven Co atoms to form a mixture of corner, edge, and face-sharing CoYb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Yb and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Yb and six equivalent Co atoms to form CoYb6Co6 cuboctahedra that share corners with twelve equivalent CoYb5Co7 cuboctahedra, edges with six equivalent CoYb6Co6 cuboctahedra, and faces with eighteen equivalent CoYb5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb10Ti6O27 by Materials Project

Yb10Ti6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first 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 2.31–2.57 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.70 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one OYb3O tetrahedra and an edgeedge with one YbO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.27–2.46 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 2.25–2.51 Å. In the fifth 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 2.22–2.84 Å. In the sixth 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 2.28–2.81 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.57 Å. In the eighth 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 2.32–2.61 Å. In the ninth Yb3+ site, Yb3+ is bonded to five O2- atoms to form edge-sharing YbO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.19–2.46 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.84 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 square pyramids that share a cornercorner with one OYb3O tetrahedra and edges with three OYb3Ti tetrahedra. In the second O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with eight OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.38 Å. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with five OYb3Ti tetrahedra, an edgeedge with one OYb5 square pyramid, and an edgeedge with one OYb3O tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to one Yb3+ and three Ti4+ atoms to form distorted OYbTi3 tetrahedra that share corners with two OYb3Ti tetrahedra, corners with two equivalent OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with five OYb3O tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and an edgeedge with one OYb5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one O2- atom. In the twelfth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.32 Å. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded to three Yb3+ and one O2- atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO6 octahedra, a cornercorner with one OYb5 square pyramid, corners with three OYb3Ti tetrahedra, and an edgeedge with one OYb3Ti tetrahedra. The corner-sharing octahedral tilt angles are 80°. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+, one Ti4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, an edgeedge with one OYbTi3 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCl3O13 by Materials Project

YbO13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYbS2O9 by Materials Project

RbYbS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.20 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Yb, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one Yb, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb, one Yb, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Yb atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Rb, one Yb, and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb, one Yb, and one S atom.

36 MATERIALS SCIENCE↗