Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “YB2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3YbPCO7 by Materials Project

Li3YbCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.74 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Yb2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Yb2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Yb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Yb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Yb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Yb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Yb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Br6O by Materials Project

Yb4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and seven Br1- atoms. The Yb–O bond length is 2.24 Å. There are a spread of Yb–Br bond distances ranging from 2.95–3.25 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Yb–O bond length is 2.22 Å. There are three shorter (3.03 Å) and three longer (3.21 Å) Yb–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Yb2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4SmS5 by Materials Project

Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent SmS6 octahedra, and edges with nine YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.83 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYb2Cd2Sb3 by Materials Project

KYb2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to two equivalent K1+ and five Sb3- atoms. Both K–K bond lengths are 3.52 Å. There are a spread of K–Sb bond distances ranging from 3.42–3.83 Å. There are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.25–3.69 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with two equivalent YbSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent YbSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of Cd–Sb bond distances ranging from 2.88–3.02 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent YbSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.82–2.98 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Yb2+ and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent K1+, three Yb2+, and three Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent K1+, four Yb2+, and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbV4O8 by Materials Project

YbV4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.55 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted OYbV3 trigonal pyramids that share a cornercorner with one OYb2V3 trigonal bipyramid, corners with three OYbV3 trigonal pyramids, edges with two equivalent OYb2V3 trigonal bipyramids, and edges with three OYbV3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Yb2+ and three V+3.50+ atoms to form distorted OYb2V3 trigonal bipyramids that share corners with two equivalent OYb2V3 trigonal bipyramids, corners with seven OYbV3 trigonal pyramids, and edges with five OYbV3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted OYbV3 trigonal pyramids that share a cornercorner with one OYb2V3 trigonal bipyramid, corners with three OYbV3 trigonal pyramids, an edgeedge with one OYb2V3 trigonal bipyramid, and edges with three OYbV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted OYbV3 trigonal pyramids that share corners with two equivalent OYb2V3 trigonal bipyramids, corners with three OYbV3 trigonal pyramids, an edgeedge with one OYb2V3 trigonal bipyramid, and edges with three OYbV3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the eighth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted OYbV3 trigonal pyramids that share corners with three equivalent OYb2V3 trigonal bipyramids, corners with three OYbV3 trigonal pyramids, an edgeedge with one OYb2V3 trigonal bipyramid, and edges with three OYbV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3GdSb3 by Materials Project

Yb3GdSb3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent GdSb6 octahedra, a faceface with one GdSb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (3.20 Å) and three longer (3.40 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent GdSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.21 Å) and three longer (3.38 Å) Yb–Sb bond lengths. In the third Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent GdSb6 octahedra, a faceface with one GdSb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (3.20 Å) and three longer (3.39 Å) Yb–Sb bond lengths. Gd3+ is bonded to six equivalent Sb3- atoms to form distorted GdSb6 octahedra that share corners with six equivalent GdSb6 octahedra, corners with nine YbSb6 octahedra, edges with six YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.18 Å) and three longer (3.40 Å) Gd–Sb bond lengths. Sb3- is bonded to six Yb2+ and two equivalent Gd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SbYb6Gd2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Zr3(Ni4As3)4 by Materials Project

Yb5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with four equivalent YbAs6 pentagonal pyramids, corners with two equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with eight NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are two shorter (2.94 Å) and four longer (3.01 Å) Yb–As bond lengths. In the second Yb2+ site, Yb2+ is bonded to six equivalent As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with six equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent ZrAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. All Yb–As bond lengths are 2.98 Å. Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 square pyramids that share corners with six YbAs6 pentagonal pyramids, corners with ten NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with eight NiAs4 tetrahedra. There are one shorter (2.67 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with eight YbAs6 pentagonal pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with four equivalent NiAs4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–As bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with three equivalent ZrAs5 square pyramids, corners with eight NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, an edgeedge with one ZrAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.42 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent YbAs6 pentagonal pyramids, corners with two equivalent ZrAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, edges with two equivalent ZrAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.27 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, one Zr2+, and six Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, two equivalent Zr2+, and five Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2GeS4 by Materials Project

Yb2GeS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–2.95 Å. In the second Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–2.93 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Yb2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SYb4Ge square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ni12P7 by Materials Project

Yb2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.87 Å. In the second Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.84 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.16–2.30 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four YbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3SiO by Materials Project

Yb3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.10–3.52 Å. Both Yb–O bond lengths are 2.34 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.09–3.50 Å. Both Yb–O bond lengths are 2.34 Å. Si4- is bonded to twelve Yb2+ atoms to form distorted SiYb12 cuboctahedra that share corners with twelve equivalent SiYb12 cuboctahedra, faces with six equivalent SiYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O2- is bonded to six Yb2+ atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SiYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Co12P7 by Materials Project

Yb2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.82 Å. In the second Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.84 Å. There are four inequivalent Co+1.42+ sites. In the first Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one YbP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.26 Å. In the second Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three YbP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are two shorter (2.25 Å) and two longer (2.28 Å) Co–P bond lengths. In the third Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four YbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one YbP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.22–2.56 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three YbP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.24–2.31 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.42+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2CdSb2 by Materials Project

Yb2CdSb2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven equivalent YbSb6 octahedra, corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, edges with four equivalent YbSb5 square pyramids, edges with four equivalent CdSb4 tetrahedra, and a faceface with one YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.23 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with two equivalent YbSb6 octahedra, corners with seven equivalent YbSb5 square pyramids, corners with six equivalent CdSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three equivalent CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.78 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four equivalent CdSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with four equivalent YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 19–70°. There are a spread of Cd–Sb bond distances ranging from 2.85–3.01 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Yb2+ and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Ga3Te5)2 by Materials Project

YbGa6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Yb2+ is bonded to six Te2- atoms to form distorted YbTe6 octahedra that share corners with two equivalent YbTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Yb–Te bond distances ranging from 3.22–3.34 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one YbTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one YbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one YbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one YbTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Yb2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms.

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 Yb3SiO by Materials Project

Yb3SiO is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.17–3.42 Å. Both Yb–O bond lengths are 2.33 Å. In the second Yb2+ site, Yb2+ is bonded in a linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.20–3.38 Å. Both Yb–O bond lengths are 2.33 Å. Si4- is bonded to twelve Yb2+ atoms to form SiYb12 cuboctahedra that share corners with twelve equivalent SiYb12 cuboctahedra, faces with six equivalent SiYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O2- is bonded to six Yb2+ atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SiYb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ni12As7 by Materials Project

Yb2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. All Yb–As bond lengths are 2.96 Å. In the second Yb2+ site, Yb2+ is bonded to six equivalent As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. All Yb–As bond lengths are 2.95 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent YbAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.42 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.38 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four YbAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one YbAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.44–2.60 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one YbAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.28–2.39 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.42+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Nd2O5 by Materials Project

Yb2Nd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.58 Å. In the second Yb2+ site, Yb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Yb–O bond lengths are 3.06 Å. Nd3+ is bonded to five O2- atoms to form distorted corner-sharing NdO5 trigonal bipyramids. There are four shorter (2.25 Å) and one longer (2.29 Å) Nd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Nd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Yb2+ and two equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OYb4Nd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2NiSb2 by Materials Project

Yb2NiSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with three equivalent NiSb4 tetrahedra, edges with twelve YbSb6 octahedra, and faces with three equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.11 Å) and three longer (3.22 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with nine equivalent NiSb4 tetrahedra, edges with twelve YbSb6 octahedra, and a faceface with one NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.22 Å) and three longer (3.34 Å) Yb–Sb bond lengths. Ni2+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve YbSb6 octahedra, corners with six equivalent NiSb4 tetrahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are one shorter (2.60 Å) and three longer (2.78 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to six Yb2+ and three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded to six Yb2+ and one Ni2+ atom to form distorted edge-sharing SbYb6Ni pentagonal bipyramids.

36 MATERIALS SCIENCE↗