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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb2Co12P7 by Materials Project

Tb2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.86 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.84 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.29 Å) Co–P bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.32 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.13–2.27 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.22–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCo5P3 by Materials Project

TbCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are a spread of Tb–P bond distances ranging from 2.79–2.86 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) Co–P bond lengths. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.33 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Co–P bond lengths. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent TbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.23 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Co19P12 by Materials Project

Tb5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.82 Å. In the second Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with four equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are a spread of Tb–P bond distances ranging from 2.84–2.88 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.35 Å) Co–P bond lengths. In the second Co+1.11+ site, Co+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.20 Å) and four longer (2.59 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.34 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight TbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Co–P bond lengths. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.17 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Tb3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCo3P2 by Materials Project

TbCo3P2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with four equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are two shorter (2.86 Å) and four longer (2.95 Å) Tb–P bond lengths. In the second Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with four TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two TbP6 pentagonal pyramids, edges with seven CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are a spread of Tb–P bond distances ranging from 2.81–2.89 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ 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 Co1+ site, Co1+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.19 Å) and two longer (2.27 Å) Co–P bond lengths. In the third Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent TbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.24 Å) Co–P bond lengths. In the fourth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent TbP6 pentagonal pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.31 Å. In the fifth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six TbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with four TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.39 Å. In the sixth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent TbP6 pentagonal pyramids, corners with eleven CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.27–2.33 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Tb3+ and five Co1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Tb3+ and five Co1+ atoms.

36 MATERIALS SCIENCE↗