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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2Co4P3 by Materials Project

Zr2Co4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five P3- atoms to form distorted ZrP5 trigonal bipyramids that share corners with six ZrP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and edges with two equivalent ZrP5 trigonal bipyramids. There are one shorter (2.55 Å) and four longer (2.65 Å) Zr–P bond lengths. In the second Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent ZrP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent ZrP5 trigonal bipyramids, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.79 Å. In the third Zr2+ site, Zr2+ is bonded to six P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with four equivalent ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent ZrP5 trigonal bipyramids, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are two shorter (2.75 Å) and four longer (2.82 Å) Zr–P bond lengths. 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 four ZrP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with three equivalent ZrP5 trigonal bipyramids, edges with three ZrP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one ZrP5 trigonal bipyramid. There are one shorter (2.20 Å) and three longer (2.28 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 ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent ZrP5 trigonal bipyramids, edges with three ZrP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent ZrP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.20–2.42 Å. In the third Co+1.25+ site, Co+1.25+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.13 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight ZrP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with two equivalent ZrP5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.31 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Zr2+ and six Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Zr2+ and five Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CoP by Materials Project

Zr2CoP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent P atoms. There are a spread of Zr–Co bond distances ranging from 2.65–2.86 Å. There are two shorter (2.76 Å) and one longer (2.81 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.69 Å) and one longer (2.88 Å) Zr–Co bond lengths. There are a spread of Zr–P bond distances ranging from 2.74–2.80 Å. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Co12P7 by Materials Project

Zr2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.80 Å. In the second Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with six equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent CoP5 square pyramids, edges with nine CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.78 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 two equivalent ZrP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with twelve CoP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, edges with two equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.18–2.31 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 ZrP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, an edgeedge with one CoP5 square pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.20–2.28 Å. In the third Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with two equivalent CoP5 square pyramids, corners with ten CoP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.25 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 square pyramids that share corners with four ZrP6 pentagonal pyramids, corners with four equivalent CoP5 square pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent CoP5 square pyramids, and edges with seven CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.51 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Co+1.42+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Co+1.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4CoP by Materials Project

Zr4CoP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent P atoms. Both Zr–Co bond lengths are 2.74 Å. Both Zr–P bond lengths are 2.78 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Zr atoms. P is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(CoP2)2 by Materials Project

Zr9(CoP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Co and four equivalent P atoms. Both Zr–Co bond lengths are 2.68 Å. There are two shorter (2.74 Å) and two longer (2.78 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Co and four equivalent P atoms. Both Zr–Co bond lengths are 2.86 Å. All Zr–P bond lengths are 2.73 Å. In the third Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.81 Å. In the fourth Zr site, Zr is bonded in a T-shaped geometry to one Co and two equivalent P atoms. The Zr–Co bond length is 2.65 Å. Both Zr–P bond lengths are 2.86 Å. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Co–P bond lengths are 2.35 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Co19P12 by Materials Project

Zr5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.76 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with four equivalent ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are a spread of Zr–P bond distances ranging from 2.76–2.80 Å. There are five inequivalent Co+1.37+ sites. In the first Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.26 Å. In the second Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight ZrP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.21 Å. In the third Co+1.37+ site, Co+1.37+ 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 fourth Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.18–2.33 Å. In the fifth Co+1.37+ site, Co+1.37+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.10 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Co+1.37+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Co+1.37+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Co+1.37+ atoms.

36 MATERIALS SCIENCE↗