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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrCrSi2 by Materials Project

ZrCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Si4- atoms to form a mixture of corner and edge-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.84 Å. In the second 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 2.77–2.91 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.53 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.51 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Zr4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr4+ and four Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr4Si5 by Materials Project

Zr2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Zr2+ is bonded to seven Si+2.40- atoms to form a mixture of edge, corner, and face-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.64–2.80 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.48 Å. There are two shorter (2.46 Å) and four longer (2.56 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.42–2.81 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Zr2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Cr2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Zr2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.34 Å) and two longer (2.72 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr3Si by Materials Project

Zr2Cr3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Cr, and three equivalent Si atoms. There are three shorter (3.08 Å) and one longer (3.13 Å) Zr–Zr bond lengths. There are six shorter (2.95 Å) and three longer (2.99 Å) Zr–Cr bond lengths. All Zr–Si bond lengths are 2.93 Å. Cr is bonded to six equivalent Zr, four equivalent Cr, and two equivalent Si atoms to form CrZr6Cr4Si2 cuboctahedra that share corners with four equivalent SiZr6Cr6 cuboctahedra, corners with fourteen equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent CrZr6Cr4Si2 cuboctahedra, faces with six equivalent SiZr6Cr6 cuboctahedra, and faces with twelve equivalent CrZr6Cr4Si2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.57 Å. Si is bonded to six equivalent Zr and six equivalent Cr atoms to form SiZr6Cr6 cuboctahedra that share corners with twelve equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent SiZr6Cr6 cuboctahedra, faces with two equivalent SiZr6Cr6 cuboctahedra, and faces with eighteen equivalent CrZr6Cr4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗