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DOE OSTI2020

Materials Data on Yb4Ge3(O3F2)3 by Materials Project

Yb4Ge3(O3F2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to two O2- and five F1- atoms to form distorted YbO2F5 pentagonal bipyramids that share a cornercorner with one YbO2F5 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent YbO2F5 pentagonal bipyramids. Both Yb–O bond lengths are 2.47 Å. There are a spread of Yb–F bond distances ranging from 2.14–2.31 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.63 Å. There are one shorter (2.15 Å) and two longer (2.25 Å) Yb–F bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent YbO2F5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.88 Å) and four longer (1.92 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+ and two Ge4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTm3 by Materials Project

YbTm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Tm atoms to form YbTm12 cuboctahedra that share corners with four equivalent YbTm12 cuboctahedra, corners with eight equivalent TmYb4Tm8 cuboctahedra, edges with eight equivalent YbTm12 cuboctahedra, edges with sixteen equivalent TmYb4Tm8 cuboctahedra, faces with four equivalent YbTm12 cuboctahedra, and faces with fourteen TmYb4Tm8 cuboctahedra. There are four shorter (3.53 Å) and eight longer (3.55 Å) Yb–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Yb and eight Tm atoms to form TmYb4Tm8 cuboctahedra that share corners with twelve equivalent TmYb4Tm8 cuboctahedra, edges with eight equivalent YbTm12 cuboctahedra, edges with sixteen TmYb4Tm8 cuboctahedra, faces with four equivalent YbTm12 cuboctahedra, and faces with fourteen TmYb4Tm8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.55 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Yb and eight equivalent Tm atoms to form TmYb4Tm8 cuboctahedra that share corners with four equivalent TmYb4Tm8 cuboctahedra, corners with eight equivalent YbTm12 cuboctahedra, edges with twenty-four TmYb4Tm8 cuboctahedra, faces with six equivalent YbTm12 cuboctahedra, and faces with twelve TmYb4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMgSn by Materials Project

YbMgSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (2.93 Å) and two longer (3.03 Å) Mg–Sn bond lengths. Yb is bonded in a 5-coordinate geometry to five Sn atoms. All Yb–Sn bond lengths are 3.28 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Yb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2S3 by Materials Project

Yb2S3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Yb–S bond lengths are 2.72 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SYb4S trigonal bipyramids, and edges with three equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.79 Å) and three longer (2.87 Å) Yb–S bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.09 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.73 Å) and three longer (2.83 Å) Yb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent SYb4S trigonal bipyramids, and edges with two equivalent SYb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Si2ClO8 by Materials Project

Yb3(SiO4)2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Yb–O bond distances ranging from 2.29–2.64 Å. The Yb–Cl bond length is 2.93 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.58 Å. There are one shorter (2.83 Å) and one longer (2.92 Å) Yb–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbBeF4 by Materials Project

BeF2YbF2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BeF2 ribbon oriented in the (1, 0, 0) direction and one YbF2 sheet oriented in the (0, 0, 1) direction. In the BeF2 ribbon, there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.43–1.69 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.43–1.69 Å. In the third Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.49 Å) and two longer (1.52 Å) Be–F bond length. In the fourth Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.49 Å) and two longer (1.52 Å) Be–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Be2+ atoms. In the YbF2 sheet, there are four inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.21–2.36 Å. In the second Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.16–2.25 Å. In the third Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.21–2.37 Å. In the fourth Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.16–2.25 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbIn5Ir by Materials Project

YbIrIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form YbIn12 cuboctahedra that share corners with four equivalent YbIn12 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra. There are eight shorter (3.25 Å) and four longer (3.33 Å) Yb–In bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Yb and eight equivalent In atoms to form distorted InYb4In8 cuboctahedra that share corners with four equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMgNiH4 by Materials Project

YbMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. All Mg–H bond lengths are 2.09 Å. Yb is bonded in a distorted hexagonal planar geometry to six H atoms. There are three shorter (2.40 Å) and three longer (2.49 Å) Yb–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.58 Å) and three longer (1.59 Å) Ni–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Yb and one Ni atom to form corner-sharing HYb3Ni trigonal pyramids. In the second H site, H is bonded in a 4-coordinate geometry to two equivalent Mg, one Yb, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbBeF4 by Materials Project

BeYbF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one YbF6 pentagonal pyramid and corners with two BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.52–1.64 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.44–1.51 Å. In the third Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one YbF6 pentagonal pyramid and a cornercorner with one BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.60 Å. In the fourth Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.64 Å. There are four inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six F1- atoms to form distorted YbF6 pentagonal pyramids that share corners with two BeF4 tetrahedra. There are a spread of Yb–F bond distances ranging from 2.18–2.35 Å. In the second Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.17–2.44 Å. In the third Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Yb–F bond distances ranging from 2.20–2.43 Å. In the fourth Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Yb–F bond distances ranging from 2.24–2.75 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Yb2+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Yb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Be2+ and one Yb2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+ and one Yb2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one Yb2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Yb2+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Yb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Yb2+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Yb2+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Yb2+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Yb2+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Zr3O12 by Materials Project

Zr3Yb4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Yb–O bond distances ranging from 2.29–2.56 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 2.25–2.45 Å. In the third Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.29–2.50 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 2.25–2.43 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with two YbO7 pentagonal bipyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with two YbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Zr–O bond distances ranging from 2.08–2.27 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr tetrahedra that share corners with six OYb2Zr2 tetrahedra, a cornercorner with one OYb3Zr trigonal pyramid, and edges with three OYb2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with five OYb2Zr2 tetrahedra, corners with three equivalent OYb3Zr trigonal pyramids, and edges with four OYb2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra, corners with two equivalent OYb3Zr trigonal pyramids, and edges with three OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Zr4+ atoms. In the ninth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form OYb3Zr tetrahedra that share corners with eight OYb2Zr2 tetrahedra, edges with two OYb3Zr tetrahedra, and an edgeedge with one OYb3Zr trigonal pyramid. In the tenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr tetrahedra that share corners with eight OYb2Zr2 tetrahedra, a cornercorner with one OYb3Zr trigonal pyramid, edges with three OYb2Zr2 tetrahedra, and an edgeedge with one OYb3Zr trigonal pyramid. In the eleventh O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr tetrahedra that share corners with seven OYb2Zr2 tetrahedra, corners with two equivalent OYb3Zr trigonal pyramids, edges with three OYb2Zr2 tetrahedra, and an edgeedge with one OYb3Zr trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr trigonal pyramids that share corners with nine OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTiCdSbO7 by Materials Project

YbTiCdSbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.64 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.61 Å. In the third Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the fourth Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.64 Å. In the second Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.62 Å. In the third Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.67 Å. In the fourth Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.63 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are four shorter (1.99 Å) and two longer (2.01 Å) Sb–O bond lengths. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbAl2Si2N5O2 by Materials Project

BaYbAl2Si2N5O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.57–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to one N3- and two O2- atoms. The Ba–N bond length is 2.84 Å. There are one shorter (2.56 Å) and one longer (2.65 Å) Ba–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.33–2.52 Å. There are one shorter (2.44 Å) and one longer (2.57 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to three N3- and three O2- atoms to form distorted YbN3O3 pentagonal pyramids that share corners with two AlN2O2 tetrahedra, corners with three SiN4 tetrahedra, and an edgeedge with one AlN2O2 tetrahedra. There are a spread of Yb–N bond distances ranging from 2.57–2.66 Å. There are two shorter (2.40 Å) and one longer (2.43 Å) Yb–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.88–2.08 Å. The Al–O bond length is 1.78 Å. In the second Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 tetrahedra that share a cornercorner with one YbN3O3 pentagonal pyramid, corners with two SiN4 tetrahedra, and an edgeedge with one YbN3O3 pentagonal pyramid. There is one shorter (1.94 Å) and one longer (1.98 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.88 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Al–N bond distances ranging from 1.97–2.01 Å. There is one shorter (1.85 Å) and one longer (1.89 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share a cornercorner with one YbN3O3 pentagonal pyramid and corners with two SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.91–1.95 Å. The Al–O bond length is 1.76 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (1.78 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.80–1.93 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one YbN3O3 pentagonal pyramid and corners with two AlN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.87 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent YbN3O3 pentagonal pyramids and corners with two AlN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, one Yb3+, two Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, two Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two Al3+ and two N3- atoms. There is one shorter (1.50 Å) and one longer (1.52 Å) N–N bond length. In the seventh N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, two Al3+, and one N3- atom. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to one Yb3+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to two Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Yb3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Yb3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Yb3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Yb2Al4Si3(N5O2)2 by Materials Project

Ba2Yb2Al4Si3(N5O2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Yb3+ and eight N+2.60- atoms. The Ba–Yb bond length is 2.87 Å. There are a spread of Ba–N bond distances ranging from 2.63–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four N+2.60- and four O2- atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.94 Å. There are a spread of Ba–O bond distances ranging from 2.59–3.05 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to one Ba2+, one N+2.60-, and three O2- atoms. The Yb–N bond length is 2.30 Å. There are a spread of Yb–O bond distances ranging from 2.22–2.43 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five N+2.60- atoms. There are a spread of Yb–N bond distances ranging from 2.31–2.62 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.60- and one O2- atom to form AlN3O tetrahedra that share corners with two SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–2.05 Å. The Al–O bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to two N+2.60- and one O2- atom. There is one shorter (1.87 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.86 Å. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of Al–N bond distances ranging from 1.84–1.94 Å. In the fourth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to three N+2.60- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.91–2.00 Å. The Al–O bond length is 1.88 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N+2.60- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. The Si–O bond length is 1.66 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three N+2.60- atoms. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. In the third Si4+ site, Si4+ is bonded to two N+2.60- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN3O tetrahedra. There is one shorter (1.69 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.68 Å) Si–O bond length. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, two Si4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the second N+2.60- site, N+2.60- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, and two Al3+ atoms. In the third N+2.60- site, N+2.60- is bonded in a 4-coordinate geometry to one Ba2+, two Yb3+, and two Al3+ atoms. In the fourth N+2.60- site, N+2.60- is bonded in a 5-coordinate geometry to one Ba2+, one Yb3+, two N+2.60-, and one O2- atom. The N–N bond length is 1.43 Å. The N–O bond length is 2.58 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N+2.60- atom. In the sixth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to two Ba2+ and two Al3+ atoms. In the seventh N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Ba2+, two Al3+, and one Si4+ atom. In the eighth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to two Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the ninth N+2.60- site, N+2.60- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the tenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to two Al3+ and one O2- atom. The N–O bond length is 1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, one Si4+, and one N+2.60- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, and one N+2.60- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3H8 by Materials Project

Yb3H8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 4-coordinate geometry to fourteen H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.24–2.42 Å. In the second Yb2+ site, Yb2+ is bonded in a 4-coordinate geometry to fourteen H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.19–2.48 Å. In the third Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to seven H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.29–2.38 Å. In the fourth Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.20–2.41 Å. There are eight inequivalent H+0.75- sites. In the first H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the second H+0.75- site, H+0.75- is bonded in a single-bond geometry to three Yb2+ and one H+0.75- atom. The H–H bond length is 0.86 Å. In the third H+0.75- site, H+0.75- is bonded in a 5-coordinate geometry to three Yb2+ atoms. In the fourth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the fifth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the sixth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the seventh H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the eighth H+0.75- site, H+0.75- is bonded in a distorted single-bond geometry to three Yb2+ and one H+0.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Sb2O by Materials Project

Yb4Sb2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Yb–Sb bond lengths are 3.24 Å. Both Yb–O bond lengths are 2.32 Å. In the second Yb2+ site, Yb2+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing YbSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (3.20 Å) and four longer (3.31 Å) Yb–Sb bond lengths. The Yb–O bond length is 2.64 Å. Sb3- is bonded in a 9-coordinate geometry to nine Yb2+ atoms. O2- is bonded to six Yb2+ atoms to form corner-sharing OYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ge5 by Materials Project

Yb3Ge5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (3.10 Å) and two longer (3.38 Å) Yb–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Yb and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Yb4O9 by Materials Project

Ba3Yb4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.79 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.72 Å) and three longer (2.78 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (3.21 Å) Ba–O bond lengths. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.34 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.31 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.39 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Yb3+ atoms to form distorted OBaYb3 tetrahedra that share corners with four equivalent OBaYb3 tetrahedra, corners with four equivalent OBa3Yb2 trigonal bipyramids, edges with two equivalent OBaYb3 tetrahedra, and an edgeedge with one OBa3Yb2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and three Yb3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Yb3+ atoms to form distorted OBa3Yb2 trigonal bipyramids that share corners with four equivalent OBaYb3 tetrahedra, corners with two equivalent OBa3Yb2 trigonal bipyramids, an edgeedge with one OBaYb3 tetrahedra, and edges with four equivalent OBa3Yb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbGe by Materials Project

LiYbGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.80 Å) Li–Ge bond lengths. Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.04 Å) and four longer (3.08 Å) Yb–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Yb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗