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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 Sr6Yb4(CdSb2)5 by Materials Project

Sr6Yb4(CdSb2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.86 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.86 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with five YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.93 Å. In the eighth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three SrSb5 square pyramids, corners with four equivalent YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Sr–Sb bond distances ranging from 3.34–3.94 Å. In the ninth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, a cornercorner with one SrSb5 square pyramid, corners with six YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. In the twelfth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. There are eight 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 SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Yb–Sb bond distances ranging from 3.19–3.24 Å. In the third Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two SrSb5 square pyramids, edges with two equivalent YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.17–3.24 Å. In the fourth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.25 Å. In the fifth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the sixth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the seventh Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the eighth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, and edges with two equivalent YbSb5 square pyramids. The corner-sharing octahedra til

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb10Ni28As19 by Materials Project

Yb10Ni28As19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four 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 NiAs5 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 a spread of Yb–As bond distances ranging from 3.02–3.04 Å. In the second 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 NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent YbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, edges with seven NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are a spread of Yb–As bond distances ranging from 2.97–3.05 Å. In the third 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 2.96 Å. In the fourth Yb2+ site, Yb2+ is bonded to six As3- atoms to form distorted YbAs6 pentagonal pyramids that share corners with eight YbAs6 pentagonal pyramids, corners with eight NiAs4 tetrahedra, edges with four YbAs6 pentagonal pyramids, edges with four NiAs4 tetrahedra, and faces with two equivalent YbAs6 pentagonal pyramids. There are four shorter (3.02 Å) and two longer (3.04 Å) Yb–As bond lengths. There are ten inequivalent Ni+1.32+ sites. In the first Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six YbAs6 pentagonal pyramids, a cornercorner with one NiAs5 square pyramid, corners with six NiAs4 tetrahedra, edges with four YbAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.39–2.44 Å. In the second Ni+1.32+ site, Ni+1.32+ 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 2.33–2.45 Å. In the third Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with six 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 2.38–2.43 Å. In the fourth Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six YbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with five NiAs4 tetrahedra, edges with four YbAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.37–2.41 Å. In the fifth Ni+1.32+ site, Ni+1.32+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ni–As bond distances ranging from 2.27–2.31 Å. In the sixth Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with three equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, edges with three YbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.40 Å) Ni–As bond lengths. In the seventh Ni+1.32+ site, Ni+1.32+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YbAs6 pentagonal pyramids, corners with eleven 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 2.33–2.43 Å. In the eighth Ni+1.32+ site, Ni+1.32+ 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 YbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.32–2.35 Å. In the ninth Ni+1.32+ site, Ni+1.32+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.34 Å. In the tenth Ni+1.32+ site, Ni+1.32+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with six YbAs6 pentagonal pyramids, corners with ten NiAs4 tetrahedra, edges with two YbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with eight NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.39–2.70 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 3-coordinate geometry to six equivalent Yb2+ and three equivalent Ni+1.32+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.32+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.32+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.32+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.32+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to four Yb2+ and five Ni+1.32+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to four Yb2+ and five Ni+1.32+ atoms.

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 Yb5Ni19P12 by Materials Project

Yb5Ni19P12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with eight YbP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with eight NiP4 tetrahedra. There are two shorter (2.82 Å) and four longer (2.89 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 octahedra, corners with ten NiP4 tetrahedra, an edgeedge with one YbP6 octahedra, edges with six NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Yb–P bond distances ranging from 2.81–2.85 Å. In the third Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 octahedra, corners with twelve NiP4 tetrahedra, edges with eleven NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.81 Å) and four longer (2.88 Å) Yb–P bond lengths. There are ten inequivalent Ni+1.37+ sites. In the first Ni+1.37+ site, Ni+1.37+ is bonded in a distorted square co-planar geometry to four P3- atoms. There are two shorter (2.29 Å) and two longer (2.40 Å) Ni–P bond lengths. In the second Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.39 Å) Ni–P bond lengths. In the fourth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with thirteen NiP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.30 Å. In the fifth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one YbP6 octahedra, corners with two equivalent YbP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the sixth Ni+1.37+ site, Ni+1.37+ is bonded in a distorted square co-planar geometry to four P3- atoms. There are two shorter (2.27 Å) and two longer (2.39 Å) Ni–P bond lengths. In the seventh Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with nine NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, edges with three YbP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the eighth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent YbP6 octahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.37 Å. In the ninth Ni+1.37+ site, Ni+1.37+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one YbP6 octahedra, corners with two equivalent YbP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ni–P bond distances ranging from 2.23–2.34 Å. In the tenth Ni+1.37+ site, Ni+1.37+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.57 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to three Yb2+ and six Ni+1.37+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Yb2+ and five Ni+1.37+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.37+ atoms.

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 YbCO3 by Materials Project

YbCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.64 Å. In the second Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Yb2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Yb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2B6Ru by Materials Project

Yb2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 12-coordinate geometry to fourteen B1- atoms. There are a spread of Yb–B bond distances ranging from 2.72–2.88 Å. In the second Yb2+ site, Yb2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing YbB12 cuboctahedra. There are a spread of Yb–B bond distances ranging from 2.57–2.61 Å. Ru2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Ru–B bond distances ranging from 2.37–2.40 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent Yb2+, two equivalent Ru2+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Yb2+, two equivalent Ru2+, and three B1- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Yb2+, two equivalent Ru2+, and three B1- atoms. There is one shorter (1.71 Å) and one longer (1.80 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb2+, two equivalent Ru2+, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.84 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb2+, two equivalent Ru2+, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Yb2+ and three B1- atoms. The B–B bond length is 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Ni2C5 by Materials Project

Yb4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to seven C+2.40- atoms. There are a spread of Yb–C bond distances ranging from 2.49–2.71 Å. In the second Yb2+ site, Yb2+ is bonded in a square co-planar geometry to four equivalent C+2.40- atoms. All Yb–C bond lengths are 2.65 Å. In the third Yb2+ site, Yb2+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–C bond distances ranging from 2.58–2.94 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+2.40- atoms. There are a spread of Ni–C bond distances ranging from 1.91–2.02 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a 7-coordinate geometry to five Yb2+, one Ni2+, and one C+2.40- atom. The C–C bond length is 1.33 Å. In the second C+2.40- site, C+2.40- is bonded in a 7-coordinate geometry to four Yb2+, two equivalent Ni2+, and one C+2.40- atom. In the third C+2.40- site, C+2.40- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3DySb3 by Materials Project

Yb3DySb3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Yb–Sb bond distances ranging from 3.14–3.38 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.39 Å. In the third Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five equivalent DySb6 octahedra, corners with ten YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.41 Å. Dy3+ is bonded to six Sb3- atoms to form distorted DySb6 octahedra that share corners with two equivalent DySb6 octahedra, corners with thirteen YbSb6 octahedra, edges with two equivalent DySb6 octahedra, edges with four YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Dy–Sb bond distances ranging from 3.09–3.36 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids. In the third Sb3- site, Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbV4O8 by Materials Project

YbV4O8 is Ilmenite-like structured and 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 2.34–2.52 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 46–63°. There are a spread of V–O bond distances ranging from 2.00–2.11 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 49–63°. There are a spread of V–O bond distances ranging from 2.00–2.06 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 47–50°. There are a spread of V–O bond distances ranging from 1.90–2.03 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 46–58°. There are a spread of V–O bond distances ranging from 1.92–2.03 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 a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the third O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing 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 to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCo3P2 by Materials Project

YbCo3P2 crystallizes in the orthorhombic Pmmn 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 P3- atoms. There are two shorter (2.89 Å) and four longer (2.96 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.82–2.86 Å. There are six inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.25 Å) and four longer (2.53 Å) Co–P bond lengths. In the second Co+1.33+ site, Co+1.33+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.20 Å) and two longer (2.26 Å) Co–P bond lengths. In the third Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.25 Å) Co–P bond lengths. In the fourth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent YbP6 pentagonal pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.30 Å. In the fifth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.38 Å. In the sixth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eleven CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.32 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.33+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Co+1.33+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.33+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Yb2+ and five Co+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Ni20P13 by Materials Project

Yb6Ni20P13 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 P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with four equivalent YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are two shorter (2.88 Å) and four longer (2.91 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with four equivalent YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, edges with seven NiP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.84–2.92 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ 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 2.15–2.34 Å. In the second Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.23 Å. In the third Ni+1.35+ site, Ni+1.35+ 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 one shorter (2.26 Å) and four longer (2.55 Å) Ni–P bond lengths. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.22 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with five NiP4 tetrahedra, edges with four YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.30 Å) Ni–P bond lengths. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with three equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.35 Å) Ni–P bond lengths. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six YbP6 pentagonal pyramids, a cornercorner with one NiP5 square pyramid, corners with six NiP4 tetrahedra, edges with four YbP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.30 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three YbP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.32 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni+1.35+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4SmS5 by Materials Project

Yb4SmS5 is Caswellsilverite-like 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 to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.82 Å) and one longer (2.86 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one SmS6 octahedra, corners with five YbS6 octahedra, and edges with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.82 Å) and two longer (2.84 Å) Yb–S bond lengths. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.85 Å) Sm–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb2+ and one Sm2+ atom to form a mixture of edge and corner-sharing SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb2+ and four equivalent Sm2+ atoms to form SYb2Sm4 octahedra that share corners with six SYb2Sm4 octahedra and edges with twelve SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The S–Yb bond length is 2.82 Å.

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 Yb3DySb3 by Materials Project

Yb3DySb3 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 DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 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 DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are three shorter (3.16 Å) and three longer (3.34 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 DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 Å) Yb–Sb bond lengths. Dy3+ is bonded to six equivalent Sb3- atoms to form distorted DySb6 octahedra that share corners with six equivalent DySb6 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 21–47°. There are three shorter (3.10 Å) and three longer (3.36 Å) Dy–Sb bond lengths. Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗