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DOE OSTI2020

Materials Data on TiCrSi4 by Materials Project

TiCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.70 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.70 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.69 Å. In the second Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.52–2.69 Å. In the third Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.48–2.69 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.73 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ti4+, three equivalent Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.75 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.75 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.73 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(CrSi3)2 by Materials Project

Ti(CrSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.66 Å. Cr2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.66 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one Ti4+, four equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Cr3Si by Materials Project

Ti2Cr3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to four equivalent Ti, nine equivalent Cr, and three equivalent Si atoms. There are three shorter (2.95 Å) and one longer (3.02 Å) Ti–Ti bond lengths. There are six shorter (2.84 Å) and three longer (2.85 Å) Ti–Cr bond lengths. All Ti–Si bond lengths are 2.82 Å. Cr is bonded to six equivalent Ti, four equivalent Cr, and two equivalent Si atoms to form distorted CrTi6Cr4Si2 cuboctahedra that share corners with four equivalent SiTi6Cr6 cuboctahedra, corners with fourteen equivalent CrTi6Cr4Si2 cuboctahedra, edges with six equivalent CrTi6Cr4Si2 cuboctahedra, faces with six equivalent SiTi6Cr6 cuboctahedra, and faces with twelve equivalent CrTi6Cr4Si2 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.49 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.47 Å. Si is bonded to six equivalent Ti and six equivalent Cr atoms to form SiTi6Cr6 cuboctahedra that share corners with twelve equivalent CrTi6Cr4Si2 cuboctahedra, edges with six equivalent SiTi6Cr6 cuboctahedra, faces with two equivalent SiTi6Cr6 cuboctahedra, and faces with eighteen equivalent CrTi6Cr4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Cr4Si5 by Materials Project

Ti2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.72 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 2.40 Å. There are a spread of Cr–Si bond distances ranging from 2.42–2.51 Å. 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 2.37–2.70 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Cr2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Ti2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Ti2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.37 Å) and two longer (2.68 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CrSi6 by Materials Project

Ti2CrSi6 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.73 Å. Cr2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.51–2.71 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to two equivalent Ti3+, three equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.69 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Ti3+, one Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.78 Å.

36 MATERIALS SCIENCE↗