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DOE OSTI2020

Materials Data on SrCa3Yb9O18 by Materials Project

SrCa3Yb9O18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.53 Å) and three longer (2.57 Å) Sr–O bond lengths. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with ten YbO6 octahedra, edges with four YbO6 octahedra, a faceface with one YbO6 octahedra, and faces with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ca–O bond distances ranging from 2.43–2.50 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with four equivalent YbO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four YbO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Yb–O bond distances ranging from 2.23–2.39 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with four equivalent YbO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with four YbO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Yb–O bond distances ranging from 2.26–2.39 Å. In the third Yb site, Yb is bonded to six O atoms to form distorted YbO6 octahedra that share corners with four equivalent YbO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four equivalent YbO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Sr and three Yb atoms to form distorted OSrYb3 trigonal pyramids that share corners with five OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with seven OSrYb3 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSrYb3 trigonal pyramids. In the second O site, O is bonded to two equivalent Ca and three equivalent Yb atoms to form OCa2Yb3 square pyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with nine OSrYb3 trigonal pyramids, edges with five OCa2Yb3 square pyramids, an edgeedge with one OCa2Yb3 trigonal bipyramid, and an edgeedge with one OSrYb3 trigonal pyramid. In the third O site, O is bonded to one Ca and three equivalent Yb atoms to form OCaYb3 trigonal pyramids that share corners with three OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six equivalent OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three equivalent OCa2Yb3 trigonal bipyramids. In the fourth O site, O is bonded to two equivalent Ca and three Yb atoms to form distorted OCa2Yb3 square pyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with five OSrYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with three equivalent OCa2Yb3 trigonal bipyramids, and edges with three OSrYb3 trigonal pyramids. In the fifth O site, O is bonded to two equivalent Ca and three Yb atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with four OCa2Yb3 square pyramids, corners with five OSrYb3 trigonal pyramids, edges with four OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, and edges with three equivalent OCaYb3 trigonal pyramids. In the sixth O site, O is bonded to one Sr and three Yb atoms to form distorted OSrYb3 trigonal pyramids that share corners with six OCa2Yb3 square pyramids, a cornercorner with one OCa2Yb3 trigonal bipyramid, corners with seven OSrYb3 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSrYb3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.18–2.40 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 2.16–2.44 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 2.27–2.37 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 2.14–2.57 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 2.27–2.59 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 2.23–2.58 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 2.17–2.52 Å. In the eighth 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 2.12–2.69 Å. In the ninth 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 2.22–2.75 Å. In the tenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one TiO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.29–2.36 Å. In the eleventh 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 2.24–2.65 Å. In the twelfth 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, edges with two TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Yb–O bond distances ranging from 2.20–2.46 Å. In the thirteenth 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, edges with two TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Yb–O bond distances ranging from 2.20–2.43 Å. In the fourteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one YbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.54 Å. In the fifteenth 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 2.16–2.64 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.50 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 1.83–2.14 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 1.84–2.01 Å. In the third Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.48 Å. In the fourth 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 1.85–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.21 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 1.85–2.29 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, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.91–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one YbO6 octahedra, corners with two YbO7 pentagonal bipyramids, an edgeedge with one TiO6 octahedra, and edges with four YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. There are forty 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 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent OYb4 tetrahedra, corners with two OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with three OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the eighth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.43 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OYb2Ti2 tetrahedra. 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 to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, an edgeedge with one OYb2Ti2 tetrahedra, and edges with two OYb3Ti trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the nineteenth 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 twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the twenty-first O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three OYb3Ti tetrahedra, corners with two OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the twenty-fourth 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 1.48 Å. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. 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 Yb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with five OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the thirtieth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 trigonal pyramids that share corners with three OYb3Ti tetrahedra, corners with four OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three equivalent OYb3Ti tetrahedra and edges with two OYb2Ti2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OYb2Ti2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with three OYb4 tetrahedra, corners with four OYb2Ti2 trigonal pyramids, and edges with two OYb2Ti2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with six OYb3Ti tetrahedra and edges with three OYb2Ti2 trigonal pyramids. In the thirty-ninth 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 four OYb2Ti2 trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the fortieth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted corner-sharing OYb2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Sn5Pd3 by Materials Project

Yb2Pd3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to five Pd and eight Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.92–3.38 Å. There are a spread of Yb–Sn bond distances ranging from 3.20–3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Pd and six Sn atoms. Both Yb–Pd bond lengths are 3.29 Å. There are four shorter (3.24 Å) and two longer (3.27 Å) Yb–Sn bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Yb and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.94 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.83 Å. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.76–2.91 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Yb and four Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Yb, three equivalent Pd, and one Sn atom. The Sn–Sn bond length is 3.10 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Yb and four Pd atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Yb and four Pd atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Yb, three Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Sb3 by Materials Project

Yb5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to five Sb atoms to form distorted edge-sharing YbSb5 square pyramids. There are one shorter (3.20 Å) and four longer (3.27 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.08–3.43 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to six Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.76 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Yb atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(ZnGe)3 by Materials Project

Yb2(ZnGe)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to six Zn and eight Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.08–3.26 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.57 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to five Zn and six Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.28–3.49 Å. There are a spread of Yb–Ge bond distances ranging from 3.02–3.14 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to five Yb, one Zn, and four Ge atoms. The Zn–Zn bond length is 2.67 Å. There are a spread of Zn–Ge bond distances ranging from 2.51–2.69 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to five Yb and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.49–2.78 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to one Yb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.74 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Zn, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Yb and six Zn atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Bi3 by Materials Project

Yb5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.13–3.73 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.27–3.81 Å. In the third Yb site, Yb is bonded to five Bi atoms to form distorted edge-sharing YbBi5 square pyramids. There are one shorter (3.27 Å) and four longer (3.34 Å) Yb–Bi bond lengths. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.15–3.50 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Yb atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3GeO by Materials Project

Yb3GeO crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Yb–Ge bond distances ranging from 3.06–3.53 Å. Both Yb–O bond lengths are 2.34 Å. In the second Yb site, Yb is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Yb–Ge bond distances ranging from 3.11–3.48 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Yb–O bond lengths. In the third Yb site, Yb is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Yb–Ge bond distances ranging from 3.11–3.48 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Yb–O bond lengths. Ge is bonded to twelve Yb atoms to form distorted GeYb12 cuboctahedra that share corners with twelve equivalent GeYb12 cuboctahedra, faces with six equivalent GeYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O is bonded to six Yb atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent GeYb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Fe14B by Materials Project

Yb2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm 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 sixteen Fe atoms. There are a spread of Yb–Fe bond distances ranging from 3.00–3.25 Å. In the second Yb site, Yb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Yb–Fe bond distances ranging from 3.02–3.35 Å. The Yb–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two Yb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded to four Yb and eight Fe atoms to form FeYb4Fe8 cuboctahedra that share corners with twelve FeYb4Fe8 cuboctahedra and faces with four equivalent FeYb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Yb, four Fe, and two equivalent B atoms. There are two shorter (2.46 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Yb and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Yb, seven Fe, and one B atom. The Fe–Fe bond length is 2.57 Å. The Fe–B bond length is 2.05 Å. In the sixth Fe site, Fe is bonded to three Yb and nine Fe atoms to form distorted FeYb3Fe9 cuboctahedra that share corners with eight FeYb4Fe8 cuboctahedra, an edgeedge with one FeYb3Fe9 cuboctahedra, and faces with four FeYb4Fe8 cuboctahedra. The Fe–Fe bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to one Yb and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Mn25(Cl3O10)4 by Materials Project

Yb6Mn25(O10Cl3)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.43 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Yb–O bond lengths are 2.42 Å. In the third Yb site, Yb is bonded in an octahedral geometry to six O atoms. There are one shorter (2.22 Å) and five longer (2.23 Å) Yb–O bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.81 Å. In the second Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two equivalent Cl atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.97 Å. In the third Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.76 Å) and one longer (3.04 Å) Mn–Cl bond lengths. In the fourth Mn site, Mn is bonded in a distorted rectangular see-saw-like geometry to four O and two Cl atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (3.01 Å) Mn–Cl bond lengths. In the fifth Mn site, Mn is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Mn–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to one Yb and two equivalent Mn atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Yb and two equivalent Mn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Yb and two Mn atoms. In the fifth O site, O is bonded to one Yb and three Mn atoms to form a mixture of distorted edge and corner-sharing OYbMn3 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Mn atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms. In the third Cl site, Cl is bonded in a 4-coordinate geometry to four Mn atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to five Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge6Pt by Materials Project

Yb2PtGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.07–3.30 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Yb–Pt bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.50 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.44–2.57 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Pt, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.47 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Pt, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Pt, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge6Pd by Materials Project

Yb2PdGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.25 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pd and ten Ge atoms. All Yb–Pd bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 3.14–3.49 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.46–2.56 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Pd, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Pd, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Pd, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CuGe6 by Materials Project

Yb2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.25 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Yb–Cu bond lengths are 3.10 Å. There are a spread of Yb–Ge bond distances ranging from 3.09–3.34 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.35–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.86 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.86 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.49 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3S4 by Materials Project

Yb3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.18 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three SYb5S octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 22–85°. There are a spread of Yb–S bond distances ranging from 2.68–3.24 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three SYb5S octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 41–85°. There are a spread of Yb–S bond distances ranging from 2.69–3.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb+2.67+ and one S2- atom to form distorted SYb5S octahedra that share corners with two equivalent SYb5S octahedra, corners with three YbS6 octahedra, corners with six equivalent SYb5 square pyramids, corners with three equivalent SYb5 trigonal bipyramids, edges with five SYb5S octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–83°. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded to five Yb+2.67+ and one S2- atom to form distorted SYb5S octahedra that share corners with two equivalent SYb5S octahedra, corners with three YbS6 octahedra, corners with two equivalent SYb5 square pyramids, corners with seven equivalent SYb5 trigonal bipyramids, edges with five SYb5S octahedra, edges with three equivalent SYb5 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–83°. In the third S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 square pyramids that share corners with eight SYb5S octahedra, a cornercorner with one SYb5 trigonal bipyramid, edges with five SYb5S octahedra, edges with four equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–58°. In the fourth S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 trigonal bipyramids that share corners with ten SYb5S octahedra, a cornercorner with one SYb5 square pyramid, corners with two equivalent SYb5 trigonal bipyramids, edges with three SYb5S octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Se4 by Materials Project

Yb3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.90–3.22 Å. In the second Yb+2.67+ site, Yb+2.67+ 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 48–84°. There are a spread of Yb–Se bond distances ranging from 2.85–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ 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 48–84°. There are a spread of Yb–Se bond distances ranging from 2.86–3.00 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb+2.67+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one Se2- atom. In the third Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeYb5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of corner and edge-sharing SeYb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3CoSn6 by Materials Project

Yb3CoSn6 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 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Yb–Co bond lengths are 3.55 Å. There are a spread of Yb–Sn bond distances ranging from 3.22–3.64 Å. In the second Yb site, Yb is bonded in a 11-coordinate geometry to one Co and ten Sn atoms. The Yb–Co bond length is 3.15 Å. There are a spread of Yb–Sn bond distances ranging from 3.19–3.34 Å. Co is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.51–2.58 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Yb, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Yb and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Yb and two equivalent Co atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Co, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb19(Mg4H27)2 by Materials Project

Yb19Mg8H54 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.94 Å) and three longer (1.99 Å) Mg–H bond length. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Yb–H bond distances ranging from 2.23–2.45 Å. In the second Yb site, Yb is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Yb–H bond distances ranging from 2.32–2.46 Å. In the third Yb site, Yb is bonded to twelve equivalent H atoms to form YbH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Yb–H bond lengths are 2.44 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Yb atoms. In the second H site, H is bonded to four Yb atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. In the third H site, H is bonded to one Mg and three Yb atoms to form distorted HYb3Mg tetrahedra that share corners with sixteen HYb4 tetrahedra and edges with four HYb3Mg tetrahedra. In the fourth H site, H is bonded to two equivalent Mg and two Yb atoms to form distorted HYb2Mg2 tetrahedra that share corners with fourteen HYb4 tetrahedra and edges with seven HYb2Mg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Ni13C4 by Materials Project

Yb4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.66–3.02 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Yb–Ni bond distances ranging from 2.66–3.16 Å. All Yb–C bond lengths are 2.68 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form NiYb4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiYb4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.39 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Yb and two C atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a linear geometry to four Yb and two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Yb, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.41 Å. The Ni–C bond length is 1.85 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Yb and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiYb4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Yb, two equivalent Ni, and one C atom. The C–C bond length is 1.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYb2InGe2 by Materials Project

LiYb2InGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to two equivalent Yb, one In, and four Ge atoms. Both Li–Yb bond lengths are 3.39 Å. The Li–In bond length is 2.92 Å. There are a spread of Li–Ge bond distances ranging from 2.67–2.80 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to two equivalent Li, four equivalent In, and five Ge atoms. There are two shorter (3.28 Å) and two longer (3.44 Å) Yb–In bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.06–3.12 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to three equivalent In and five Ge atoms. There are two shorter (3.50 Å) and one longer (3.59 Å) Yb–In bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.06–3.13 Å. In is bonded in a 12-coordinate geometry to one Li, seven Yb, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Yb, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four Yb, and two equivalent In atoms.

36 MATERIALS SCIENCE↗