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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 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 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 YbCo5P3 by Materials Project

YbCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.76–2.83 Å. There are five inequivalent Co+1.40+ sites. In the first Co+1.40+ site, Co+1.40+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.56 Å. In the second Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.29 Å) Co–P bond lengths. In the third Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.31 Å. In the fourth Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Co–P bond lengths. In the fifth Co+1.40+ site, Co+1.40+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent YbP6 pentagonal pyramids, corners with eight 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 2.14–2.21 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+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.40+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.40+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Yb(CoP3)4 by Materials Project

Yb(CoP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent P1- atoms to form YbP12 cuboctahedra that share faces with eight equivalent CoP6 octahedra. All Yb–P bond lengths are 2.98 Å. Co+2.25+ is bonded to six equivalent P1- atoms to form CoP6 octahedra that share corners with six equivalent CoP6 octahedra and faces with two equivalent YbP12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Co–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Co+2.25+, and two equivalent P1- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗