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DOE OSTI2020

Materials Data on Yb2(NiB2)3 by Materials Project

Yb2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb3+ is bonded in a distorted q4 geometry to twelve B2- atoms. There are a spread of Yb–B bond distances ranging from 2.73–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six B2- atoms. There are two shorter (2.13 Å) and four longer (2.16 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.25 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Ni2+, and three B2- atoms. There is two shorter (1.71 Å) and one longer (1.74 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Yb3+, three Ni2+, and two B2- atoms. The B–B bond length is 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2 by Materials Project

YB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing YB12 cuboctahedra. All Y–B bond lengths are 2.71 Å. B is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent B atoms. All B–B bond lengths are 1.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(ZnGe)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(CN2)3 by Materials Project

Yb2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent N3- atoms to form edge-sharing YbN6 octahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Yb–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one C4+ 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 Yb5(Co2Si7)2 by Materials Project

Yb5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to twelve Si+1.14- atoms to form YbSi12 cuboctahedra that share corners with four equivalent YbSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Yb–Si bond distances ranging from 2.90–3.03 Å. In the second Yb2+ site, Yb2+ is bonded in a 10-coordinate geometry to ten Si+1.14- atoms. There are a spread of Yb–Si bond distances ranging from 2.92–3.29 Å. In the third Yb2+ site, Yb2+ is bonded in a 10-coordinate geometry to ten Si+1.14- atoms. There are a spread of Yb–Si bond distances ranging from 2.92–3.25 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to seven Si+1.14- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent YbSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent YbSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.49 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.14- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.39 Å. There are seven inequivalent Si+1.14- sites. In the first Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.58 Å. In the second Si+1.14- site, Si+1.14- is bonded in a 9-coordinate geometry to six Yb2+, one Co+1.50+, and two Si+1.14- atoms. There are one shorter (2.36 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.57 Å. In the fourth Si+1.14- site, Si+1.14- is bonded in a 5-coordinate geometry to two equivalent Yb2+, three equivalent Co+1.50+, and four Si+1.14- atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fifth Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. In the sixth Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. In the seventh Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to six Yb2+ and two Si+1.14- atoms. The Si–Si bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(GaS2)2 by Materials Project

Yb(GaS2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.97–3.07 Å. In the second Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.05 Å) Yb–S bond lengths. In the third Yb2+ site, Yb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.00 Å) and four longer (3.03 Å) Yb–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Yb2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two Yb2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing SYb2Ga2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Yb2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Co30P19 by Materials Project

Yb6Co30P19 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 P+2.58- atoms to form distorted YbP6 pentagonal pyramids that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, an edgeedge with one CoP5 trigonal bipyramid, and faces with two equivalent YbP6 pentagonal pyramids. There are two shorter (2.79 Å) and four longer (2.81 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P+2.58- atoms to form distorted YbP6 pentagonal pyramids that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with ten CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.78–2.83 Å. There are ten inequivalent Co+1.23+ sites. In the first Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.28 Å. In the second Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.24–2.28 Å. In the third Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with three 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 2.25–2.31 Å. In the fourth Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.28 Å. In the fifth Co+1.23+ site, Co+1.23+ is bonded in a 5-coordinate geometry to five P+2.58- atoms. There are one shorter (2.25 Å) and four longer (2.36 Å) Co–P bond lengths. In the sixth Co+1.23+ site, Co+1.23+ is bonded to five P+2.58- 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 2.23–2.56 Å. In the seventh Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.28 Å. In the eighth Co+1.23+ site, Co+1.23+ is bonded in a 5-coordinate geometry to five P+2.58- atoms. There are one shorter (2.24 Å) and four longer (2.36 Å) Co–P bond lengths. In the ninth Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- 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 tenth Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, a cornercorner with one CoP5 trigonal bipyramid, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.28 Å. There are seven inequivalent P+2.58- sites. In the first P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the second P+2.58- site, P+2.58- is bonded in a 8-coordinate geometry to two equivalent Yb2+ and six Co+1.23+ atoms. In the third P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the fourth P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the fifth P+2.58- site, P+2.58- is bonded in a 8-coordinate geometry to two equivalent Yb2+ and six Co+1.23+ atoms. In the sixth P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the seventh P+2.58- site, P+2.58- is bonded in a 3-coordinate geometry to nine Co+1.23+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl6O by Materials Project

Yb4OCl6 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 1-coordinate geometry to one O2- and six Cl1- atoms. The Yb–O bond length is 2.19 Å. There are three shorter (2.80 Å) and three longer (3.05 Å) Yb–Cl bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Yb–O bond length is 2.21 Å. There are a spread of Yb–Cl bond distances ranging from 2.78–3.12 Å. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Yb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Mg3H14 by Materials Project

Yb4Mg3H14 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.83–2.37 Å. There are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Yb–H bond distances ranging from 2.27–2.39 Å. In the second Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.32 Å) and six longer (2.44 Å) Yb–H bond lengths. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to one Mg2+ and three Yb2+ atoms to form distorted HYb3Mg tetrahedra that share corners with fourteen HYb4 tetrahedra, corners with two equivalent HYb2Mg3 trigonal bipyramids, edges with four HYb4 tetrahedra, and edges with two equivalent HYb2Mg3 trigonal bipyramids. In the second H1- site, H1- is bonded to four Yb2+ atoms to form HYb4 tetrahedra that share corners with ten HYb4 tetrahedra, corners with six equivalent HYb2Mg3 trigonal bipyramids, and edges with eight HYb4 tetrahedra. In the third H1- site, H1- is bonded to three equivalent Mg2+ and two equivalent Yb2+ atoms to form distorted HYb2Mg3 trigonal bipyramids that share corners with ten HYb4 tetrahedra, corners with four equivalent HYb2Mg3 trigonal bipyramids, edges with four equivalent HYb3Mg tetrahedra, and faces with two equivalent HYb2Mg3 trigonal bipyramids. In the fourth H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

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↗