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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrMnSi2 by Materials Project

ZrMnSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.76–2.91 Å. In the second Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form ZrSi7 pentagonal bipyramids that share corners with four equivalent MnSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, and faces with four equivalent MnSi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Si bond distances ranging from 2.72–2.85 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six Si4- atoms to form distorted MnSi6 octahedra that share corners with four equivalent MnSi6 octahedra, corners with two equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent MnSi6 octahedra, faces with two equivalent MnSi6 octahedra, and faces with two equivalent ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Mn–Si bond distances ranging from 2.45–2.50 Å. In the second Mn4+ site, Mn4+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.49 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Mn4+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+ and two equivalent Mn4+ atoms. In the third Si4- site, Si4- is bonded in a 2-coordinate geometry to six Zr4+, two equivalent Mn4+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+ and four equivalent Mn4+ atoms. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnSi by Materials Project

ZrMnSi 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 MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.73–2.82 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with eight equivalent MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.57 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Mn8Si by Materials Project

Zr3Mn8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr, twelve Mn, and three equivalent Si atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.77–2.86 Å. All Zr–Si bond lengths are 2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.03 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.92 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, twelve Mn, and one Si atom. There are a spread of Zr–Mn bond distances ranging from 2.82–3.00 Å. The Zr–Si bond length is 2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, six Mn, and three equivalent Si atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr3Mn6Si3 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.48 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.84 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn6Si3 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr, six Mn, and two equivalent Si atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.82 Å. In the fourth Mn site, Mn is bonded to five Zr, six Mn, and one Si atom to form MnZr5Mn6Si cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.54 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.82 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mn atoms.

36 MATERIALS SCIENCE↗