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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2CoSi2 by Materials Project

Zr2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Si4- atoms to form distorted ZrSi6 pentagonal pyramids that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent ZrSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one ZrSi6 pentagonal pyramid. There are a spread of Zr–Si bond distances ranging from 2.74–2.89 Å. In the second Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.69–2.85 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ZrSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(CoSi)2 by Materials Project

ZrCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Zr–Si bond lengths are 2.90 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.25 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Co16Si7 by Materials Project

Zr6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.90 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.51 Å) Co–Si bond lengths. In the second Co1+ site, Co1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.34 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Zr2+ and eight Co1+ atoms to form a mixture of face and corner-sharing SiZr4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Co2Si3 by Materials Project

Zr3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.71–3.04 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr+2.67+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Co8Si by Materials Project

Zr3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co atoms. There are nine shorter (2.83 Å) and three longer (2.85 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and one Si atom. There are a spread of Zr–Co bond distances ranging from 2.71–3.04 Å. The Zr–Si bond length is 2.99 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and three equivalent Si atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.88 Å. All Zr–Si bond lengths are 2.85 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Zr, six Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. Both Co–Si bond lengths are 3.01 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Si atom to form a mixture of edge, face, and corner-sharing CoZr5Co6Si cuboctahedra. There are two shorter (2.40 Å) and four longer (2.43 Å) Co–Co bond lengths. The Co–Si bond length is 2.50 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Si atoms to form CoZr3Co6Si3 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr3Co6Si3 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. All Co–Si bond lengths are 2.81 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. Si is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCoSi by Materials Project

ZrCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent CoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.77–2.79 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are three shorter (2.35 Å) and one longer (2.50 Å) Co–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Co4Si7 by Materials Project

Zr4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to seven Si+1.71- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Zr–Si bond distances ranging from 2.76–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to seven Si+1.71- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Si bond distances ranging from 2.73–2.89 Å. Co1+ is bonded to six Si+1.71- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–35°. There are four shorter (2.38 Å) and two longer (2.40 Å) Co–Si bond lengths. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to one Zr2+, four equivalent Co1+, and one Si+1.71- atom. The Si–Si bond length is 2.38 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Zr2+ and two equivalent Si+1.71- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Zr2+ and four equivalent Co1+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Zr2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCo4Si by Materials Project

ZrCo4Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent Si atoms. All Zr–Co bond lengths are 2.78 Å. All Zr–Si bond lengths are 2.90 Å. Co is bonded to three equivalent Zr, six equivalent Co, and three equivalent Si atoms to form a mixture of edge, corner, and face-sharing CoZr3Co6Si3 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.40 Å) Co–Co bond lengths. All Co–Si bond lengths are 2.78 Å. Si is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Co atoms.

36 MATERIALS SCIENCE↗