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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2Co12P7 by Materials Project

Tm2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six equivalent P3- atoms to form distorted TmP6 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 TmP6 pentagonal pyramids. All Tm–P bond lengths are 2.83 Å. In the second Tm3+ site, Tm3+ is bonded to six equivalent P3- atoms to form distorted TmP6 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 TmP6 pentagonal pyramids. All Tm–P bond lengths are 2.81 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 TmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three TmP6 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 2.23–2.30 Å. 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 TmP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three TmP6 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 2.23–2.29 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 TmP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one TmP6 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 2.14–2.26 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four TmP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one TmP6 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 2.23–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCo3P2 by Materials Project

TmCo3P2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six P3- atoms to form distorted TmP6 pentagonal pyramids that share corners with four equivalent TmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent TmP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent TmP6 pentagonal pyramids. There are two shorter (2.82 Å) and four longer (2.91 Å) Tm–P bond lengths. In the second Tm3+ site, Tm3+ is bonded to six P3- atoms to form distorted TmP6 pentagonal pyramids that share corners with four TmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two TmP6 pentagonal pyramids, edges with seven CoP4 tetrahedra, and faces with two equivalent TmP6 pentagonal pyramids. There are a spread of Tm–P bond distances ranging from 2.78–2.85 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 (2.51 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 (2.16 Å) and two longer (2.22 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 TmP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent TmP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.22 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 TmP6 pentagonal pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent TmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.21–2.29 Å. In the fifth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six TmP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with four TmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.36 Å. In the sixth Co1+ site, Co1+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent TmP6 pentagonal pyramids, corners with eleven CoP4 tetrahedra, edges with three TmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.32 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Tm3+ and five Co1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Tm3+ and five Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCo5P3 by Materials Project

TmCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six P3- atoms to form distorted TmP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent TmP6 pentagonal pyramids. There are a spread of Tm–P bond distances ranging from 2.77–2.84 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 2.21–2.58 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 TmP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent TmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.27–2.31 Å. 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 TmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent TmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.33 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 TmP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent TmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.30 Å. 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 TmP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one TmP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.16–2.22 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.20+ atoms.

36 MATERIALS SCIENCE↗