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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VCrSi by Materials Project

VCrSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of V–Si bond distances ranging from 2.72–2.75 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.71–2.82 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.33 Å. There are three shorter (2.36 Å) and one longer (2.41 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Cr–Cr bond lengths. There are one shorter (2.37 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Cr2+ atoms to form SiV6Cr6 cuboctahedra that share corners with fourteen SiV6Cr6 cuboctahedra, edges with six SiV6Cr6 cuboctahedra, and faces with four equivalent SiV6Cr2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with eight SiV6Cr6 cuboctahedra, edges with two equivalent SiV6Cr2Si4 cuboctahedra, and faces with ten SiV6Cr6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.30–2.49 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with six SiV6Cr6 cuboctahedra, edges with six SiV6Cr6 cuboctahedra, and faces with eight equivalent SiV6Cr2Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(CrSi3)2 by Materials Project

V(CrSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. V2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.59 Å. Cr3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.60 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 V2+, two equivalent Cr3+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one V2+, four equivalent Cr3+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrSi4 by Materials Project

VCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.63 Å. In the second V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.48–2.61 Å. In the third V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.62 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.62 Å. In the second Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.62 Å. In the third Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.61 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one V5+, four Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.63 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two V5+, three equivalent Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one V5+, four Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.62 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V5+, one Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.64 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent V5+, two Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.62 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V5+, one Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cr3Si2 by Materials Project

V3Cr3Si2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Si atoms. Both V–Cr bond lengths are 2.30 Å. There are two shorter (2.57 Å) and two longer (2.58 Å) V–Si bond lengths. Cr is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Si atoms. All Cr–Si bond lengths are 2.57 Å. Si is bonded to six equivalent V and six equivalent Cr atoms to form a mixture of edge and face-sharing SiV6Cr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2(CrSi)3 by Materials Project

V2(CrSi)3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. V2+ is bonded in a 7-coordinate geometry to one Cr+2.67+ and six Si4- atoms. The V–Cr bond length is 2.55 Å. There are a spread of V–Si bond distances ranging from 2.44–2.65 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 7-coordinate geometry to one V2+ and six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.42–2.66 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.67+ and four equivalent Si4- atoms. Both Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent V2+, four equivalent Cr+2.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.33 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent V2+ and six Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗