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DOE OSTI2020

Materials Data on Yb2Ge6Pd by Materials Project

Yb2PdGe6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Yb is bonded to two equivalent Pd and ten Ge atoms to form a mixture of distorted corner, edge, and face-sharing YbGe10Pd2 cuboctahedra. There are one shorter (3.13 Å) and one longer (3.14 Å) Yb–Pd bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.06–3.41 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 2.49–2.57 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Yb and two Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.58 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb, one Pd, and two Ge atoms. The Ge–Ge bond length is 2.49 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGaGe by Materials Project

YbGaGe crystallizes in the hexagonal P6_3/mmc 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 six equivalent Ga atoms. All Yb–Ga bond lengths are 2.89 Å. In the second Yb site, Yb is bonded to six equivalent Ge atoms to form edge-sharing YbGe6 octahedra. All Yb–Ge bond lengths are 3.06 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Yb and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.57 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Yb and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYb3Se4 by Materials Project

CsYb3Se4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.63 Å. There are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.00 Å) Yb–Se bond lengths. In the second Yb+2.33+ site, Yb+2.33+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Yb+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the second Se2- site, Se2- is bonded to six Yb+2.33+ atoms to form a mixture of corner and edge-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Au3 by Materials Project

Yb5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to five Au atoms to form a mixture of distorted corner, edge, and face-sharing YbAu5 trigonal bipyramids. There are a spread of Yb–Au bond distances ranging from 3.00–3.27 Å. In the second Yb site, Yb is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.03 Å) and two longer (3.60 Å) Yb–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Au site, Au is bonded in a 10-coordinate geometry to ten Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Ag3 by Materials Project

Yb5Ag3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to five Ag atoms to form a mixture of distorted edge, corner, and face-sharing YbAg5 trigonal bipyramids. There are a spread of Yb–Ag bond distances ranging from 3.11–3.32 Å. In the second Yb site, Yb is bonded in a distorted square co-planar geometry to six Ag atoms. There are four shorter (3.10 Å) and two longer (3.68 Å) Yb–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to eight Yb and one Ag atom. The Ag–Ag bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Yb6Al13Si11N29O13 by Materials Project

Ba6Yb6Al13Si11N29O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two N3- and four O2- atoms to form distorted BaN2O4 octahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with three SiN3O tetrahedra, and corners with nine AlN2O2 tetrahedra. There are one shorter (2.63 Å) and one longer (2.77 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.53–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to two N3- and four O2- atoms to form BaN2O4 octahedra that share corners with five AlN3O tetrahedra, corners with five SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. There are one shorter (2.58 Å) and one longer (2.75 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.55–2.77 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Ba–N bond length is 2.62 Å. There are a spread of Ba–O bond distances ranging from 2.60–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to six N3- atoms to form distorted BaN6 octahedra that share corners with five SiN4 tetrahedra, corners with six AlN3O tetrahedra, a cornercorner with one AlN2O2 trigonal pyramid, and a faceface with one YbN4O2 pentagonal pyramid. There are a spread of Ba–N bond distances ranging from 2.61–2.73 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share a cornercorner with one BaN2O4 octahedra, corners with three AlN3O tetrahedra, corners with seven SiN4 tetrahedra, and edges with two AlN3O tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–N bond distances ranging from 2.63–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.63–2.70 Å. The Ba–O bond length is 3.13 Å. There are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Yb–N bond distances ranging from 2.32–2.71 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Yb–N bond distances ranging from 2.42–2.72 Å. In the third Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Yb–N bond distances ranging from 2.34–2.70 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to four N3- and four O2- atoms. There are a spread of Yb–N bond distances ranging from 2.36–3.02 Å. There are a spread of Yb–O bond distances ranging from 2.51–3.04 Å. In the fifth Yb3+ site, Yb3+ is bonded to four N3- and two O2- atoms to form distorted YbN4O2 pentagonal pyramids that share corners with two AlN3O tetrahedra, corners with four SiN4 tetrahedra, an edgeedge with one SiN4 tetrahedra, edges with two AlN3O tetrahedra, and a faceface with one BaN6 octahedra. There are a spread of Yb–N bond distances ranging from 2.44–2.53 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Yb–O bond lengths. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.41–2.76 Å. There are one shorter (2.44 Å) and one longer (2.64 Å) Yb–O bond lengths. There are thirteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, corners with two equivalent BaN7 pentagonal bipyramids, and corners with six SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Al–N bond distances ranging from 1.84–2.05 Å. The Al–O bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one YbN4O2 pentagonal pyramid, corners with two equivalent AlN3O tetrahedra, corners with four SiN4 tetrahedra, and an edgeedge with one YbN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–76°. There are a spread of Al–N bond distances ranging from 1.81–1.97 Å. The Al–O bond length is 1.97 Å. In the third Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent BaN2O4 octahedra, corners with three AlN3O tetrahedra, and corners with three SiN3O tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. There is one shorter (1.80 Å) and one longer (1.85 Å) Al–N bond length. There is one shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one YbN4O2 pentagonal pyramid, corners with two equivalent AlN3O tetrahedra, corners with four SiN4 tetrahedra, and an edgeedge with one YbN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Al–N bond distances ranging from 1.80–1.98 Å. The Al–O bond length is 1.95 Å. In the fifth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with three BaN2O4 octahedra, corners with two equivalent AlN3O tetrahedra, corners with two SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–91°. There are a spread of Al–N bond distances ranging from 1.84–1.97 Å. The Al–O bond length is 1.80 Å. In the sixth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.87 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one SiN4 tetrahedra, corners with five AlN2O2 tetrahedra, and an edgeedge with one BaN7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–86°. There are a spread of Al–N bond distances ranging from 1.85–1.99 Å. The Al–O bond length is 1.82 Å. In the eighth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.96 Å) Al–N bond length. There is one shorter (1.75 Å) and one longer (1.81 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share corners with three BaN2O4 octahedra, corners with two equivalent AlN3O tetrahedra, corners with two SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–89°. There are a spread of Al–N bond distances ranging from 1.83–2.03 Å. The Al–O bond length is 1.83 Å. In the tenth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one SiN4 tetrahedra, corners with five AlN2O2 tetrahedra, and an edgeedge with one BaN7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 60–76°. There are a spread of Al–N bond distances ranging from 1.85–2.01 Å. The Al–O bond length is 1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Al–N bond length. There is one shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 trigonal pyramids that share corners with three BaN2O4 octahedra, corners with two SiN4 tetrahedra, and corners with four AlN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–89°. There is one shorter (1.86 Å) and one longer (1.99 Å) Al–N bond length. Both Al–O bond lengths are 1.80 Å. In the thirteenth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one BaN7 pentagonal bipyramid, a cornercorner with one SiN4 tetrahedra, and corners with five AlN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. There is one shorter (1.86 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.81 Å) and one longer (1.85 Å) Al–O bond length. There are eleven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with five SiN3O tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share corners with three AlN2O2 tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.77 Å. In the third Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with three equivalent YbN4O2 pentagonal pyramids, a cornercorner with one SiN4 tetrahedra, and corners with five AlN3O tetrahedra. There is one shorter (1.67 Å) and one longer (1.80 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent BaN6 octahedra, a cornercorner with one SiN4 tetrahedra, corners with four AlN3O tetrahedra, and a cornercorner with one AlN2O2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 66–76°. There is three shorter (1.72 Å) and one longer (1.82 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with three equivalent BaN2O4 octahedra, corners with two SiN4 tetrahedra, corners with three AlN3O tetrahedra, and a cornercorner with one AlN2O2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–73°. There is one shorter (1.67 Å) and one longer (1.72 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.72 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share corners with three equivalent BaN7 pentagonal bipyramids, corners with two SiN4 tetrahedra, and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, corners with two equivalent BaN7 pentagonal bipyramids, corners with two equivalent AlN3O tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 85°. There are a spread of Si–N bond distances ranging from 1.68–1.99 Å. The Si–O bond length is 1.73 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbF by Materials Project

YbF is Wurtzite structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four F atoms to form corner-sharing YbF4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.37 Å) Yb–F bond lengths. In the second Yb site, Yb is bonded to four F atoms to form corner-sharing YbF4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Yb–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to four Yb atoms to form corner-sharing FYb4 tetrahedra. In the second F site, F is bonded to four Yb atoms to form corner-sharing FYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2ReC2 by Materials Project

Yb2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing YbC5 square pyramids. There are a spread of Yb–C bond distances ranging from 2.59–2.73 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded in a square co-planar geometry to four C4- atoms. There are a spread of Yb–C bond distances ranging from 2.59–2.89 Å. Re3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of Re–C bond distances ranging from 1.86–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Yb+2.50+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CYb4Re2 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. In the second C4- site, C4- is bonded to five Yb+2.50+ and one Re3+ atom to form a mixture of distorted edge and corner-sharing CYb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Sn3 by Materials Project

Yb5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted square co-planar geometry to six Sn atoms. There are four shorter (3.21 Å) and two longer (3.82 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to five Sn atoms to form a mixture of distorted corner, edge, and face-sharing YbSn5 trigonal bipyramids. There are a spread of Yb–Sn bond distances ranging from 3.17–3.42 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(Si3Pd10)2 by Materials Project

Yb3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Yb–Pd bond lengths are 2.83 Å. In the second Yb site, Yb is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Yb–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Yb and three equivalent Si atoms to form a mixture of edge and corner-sharing PdYbSi3 tetrahedra. All Pd–Si bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Yb and two equivalent Si atoms. Both Pd–Si bond lengths are 2.43 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7YbC4(O3F)4 by Materials Project

Na7YbC4(O3F)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.50–2.71 Å. There are one shorter (2.25 Å) and one longer (2.43 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Na–F bond lengths. In the third Na site, Na is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are one shorter (2.22 Å) and one longer (2.35 Å) Na–F bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Na–F bond lengths. In the fifth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Na–F bond lengths. In the sixth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Na–F bond lengths. In the seventh Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. Both Na–F bond lengths are 2.26 Å. Yb is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Yb–F bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.28 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Yb, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Yb, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Yb, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Yb, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the second F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the third F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Te(Mo3O23)2 by Materials Project

Yb2Te(Mo3O19)2(O2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Yb2Te(Mo3O19)2 sheet oriented in the (1, 0, 0) direction. In the Yb2Te(Mo3O19)2 sheet, Yb is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.62 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.22 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.31 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–2.14 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mo, one Te, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two Mo and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.32 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2S3O20 by Materials Project

Yb2S3O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.91 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.70 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.43 Å) and two longer (1.69 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one S atom. In the third O site, O is bonded in a linear geometry to one Yb and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one S and one O atom. The O–O bond length is 1.38 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Yb and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSi3 by Materials Project

YbSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Yb–Si bond distances ranging from 3.08–3.28 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Si atoms. All Yb–Si bond lengths are 3.07 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Yb and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.62 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Yb and five Si atoms. The Si–Si bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(B2Rh3)3 by Materials Project

Yb2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to one Yb, twelve Rh, and six equivalent B atoms. The Yb–Yb bond length is 3.47 Å. There are six shorter (3.03 Å) and six longer (3.31 Å) Yb–Rh bond lengths. All Yb–B bond lengths are 3.26 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Yb and four B atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Yb and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbRe3O16 by Materials Project

YbRe3O14O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules and one YbRe3O14 sheet oriented in the (0, 1, 1) direction. In the YbRe3O14 sheet, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.70 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.80 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.97 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a linear geometry to one Yb and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a linear geometry to one Yb and one Re atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Re and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Yb and one Re atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Mn12P7 by Materials Project

Yb2Mn12P7 crystallizes in the hexagonal P-6 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 six equivalent P atoms. All Yb–P bond lengths are 2.80 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent P atoms. All Yb–P bond lengths are 2.83 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.38 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.25–2.32 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.35 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.44–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbIO9 by Materials Project

YbO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.74 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Yb and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.28 Å. The O–I bond length is 2.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Yb and one O atom. The O–O bond length is 1.29 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a water-like geometry to one Yb and one I atom. The O–I bond length is 1.85 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the eighth O site, O is bonded in a water-like geometry to one Yb and one O atom. In the ninth O site, O is bonded in a water-like geometry to one Yb and one I atom. The O–I bond length is 1.85 Å. I is bonded in a square pyramidal geometry to five O atoms.

36 MATERIALS SCIENCE↗