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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 Ti2Si6W by Materials Project

Ti2WSi6 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 2.56–2.79 Å. W2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of W–Si bond distances ranging from 2.59–2.74 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 W2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.74 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Ti3+, one W2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VGe2 by Materials Project

VGe2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. V is bonded in a distorted q6 geometry to ten equivalent Ge atoms. There are a spread of V–Ge bond distances ranging from 2.62–2.79 Å. Ge is bonded in a 10-coordinate geometry to five equivalent V and five equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.61–2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ge2W3 by Materials Project

W3Al4Ge2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to six Al and four equivalent Ge atoms. There are a spread of W–Al bond distances ranging from 2.64–2.87 Å. There are a spread of W–Ge bond distances ranging from 2.63–2.81 Å. In the second W site, W is bonded in a distorted q6 geometry to eight Al and two equivalent Ge atoms. There are a spread of W–Al bond distances ranging from 2.65–2.82 Å. Both W–Ge bond lengths are 2.61 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five W and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.81 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to five W, one Al, and four equivalent Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.66–2.85 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to five W, three equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to five W and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Si6Mo by Materials Project

Ti2MoSi6 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 2.56–2.79 Å. Mo2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.73 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 Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.73 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Ti3+, one Mo2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuNi by Materials Project

TiNiCu is Titanium Disilicide-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to five equivalent Ni and five equivalent Cu atoms. There are four shorter (2.54 Å) and one longer (2.72 Å) Ti–Ni bond lengths. There are one shorter (2.58 Å) and four longer (2.61 Å) Ti–Cu bond lengths. Ni is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Cu atoms. There are four shorter (2.59 Å) and one longer (2.61 Å) Ni–Cu bond lengths. Cu is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiGe by Materials Project

NdNiGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Nd–Ni bond distances ranging from 2.95–3.45 Å. There are a spread of Nd–Ge bond distances ranging from 3.07–3.20 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.54–2.65 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(VSi3)2 by Materials Project

Mn(VSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. V3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of V–Si bond distances ranging from 2.47–2.60 Å. Mn2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Mn–Si bond distances ranging from 2.48–2.62 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 V3+, three equivalent Mn2+, 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 four equivalent V3+, one Mn2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSi4Mo by Materials Project

NbMoSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.79 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.77 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.78 Å. There are three inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.78 Å. In the second Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.79 Å. In the third Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.81 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Nb5+, three equivalent Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.80 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Nb5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.81 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Nb5+, two Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.79 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Nb5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSi4Mo by Materials Project

TaMoSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.78 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.76 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.61–2.78 Å. There are three inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.78 Å. In the second Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.80 Å. In the third Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.81 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.80 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.81 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.78 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Ru by Materials Project

RuGa2 is Titanium Disilicide structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ru is bonded in a 10-coordinate geometry to ten equivalent Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.77 Å. Ga is bonded in a 10-coordinate geometry to five equivalent Ru and five equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Sn2Sb)2 by Materials Project

Zr3(Sn2Sb)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six Sn and four equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.23 Å. There are a spread of Zr–Sb bond distances ranging from 3.01–3.24 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to eight Sn and two equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.24 Å. Both Zr–Sb bond lengths are 3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.26 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, one Sn, and four equivalent Sb atoms. There are a spread of Sn–Sb bond distances ranging from 3.05–3.24 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, three equivalent Sn, and two equivalent Sb atoms. Both Sn–Sb bond lengths are 3.05 Å. Sb is bonded in a 10-coordinate geometry to five Zr and five Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CuAg3 by Materials Project

Dy2Ag3Cu is Titanium Disilicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted q6 geometry to six Ag and four equivalent Cu atoms. There are a spread of Dy–Ag bond distances ranging from 2.86–3.07 Å. All Dy–Cu bond lengths are 2.98 Å. In the second Dy site, Dy is bonded in a distorted q6 geometry to nine Ag and one Cu atom. There are four shorter (3.03 Å) and five longer (3.08 Å) Dy–Ag bond lengths. The Dy–Cu bond length is 2.97 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to five Dy and four equivalent Ag atoms. All Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to five Dy and four equivalent Cu atoms. All Ag–Cu bond lengths are 3.00 Å. In the third Ag site, Ag is bonded in a 10-coordinate geometry to five Dy, four equivalent Ag, and one Cu atom. The Ag–Cu bond length is 3.00 Å. Cu is bonded in a 10-coordinate geometry to five Dy and five Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sb by Materials Project

Mg2Sb is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to five equivalent Mg and five equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.24 Å. There are a spread of Mg–Sb bond distances ranging from 3.10–3.37 Å. Sb is bonded in a distorted q6 geometry to ten equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSi4Mo by Materials Project

VMoSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.50–2.71 Å. In the second V2+ site, V2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.52–2.72 Å. In the third V2+ site, V2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.50–2.71 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.69 Å. In the second Mo6+ site, Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.55–2.68 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.55–2.69 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one V2+, four Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.71 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two V2+, three equivalent Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.70 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one V2+, four Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.71 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V2+, one Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.74 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent V2+, two Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.73 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V2+, one Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.82–3.05 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.11 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–3.11 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Mg and five Ga atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVSi4 by Materials Project

TaVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.62–2.76 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.73 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.76 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.76 Å. In the second V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.54–2.80 Å. In the third V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.82 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.76 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.81 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.84 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.79 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AlIn2)2 by Materials Project

Sr3(In2Al)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to seven In and five Al atoms. There are a spread of Sr–In bond distances ranging from 3.38–3.82 Å. There are a spread of Sr–Al bond distances ranging from 3.40–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to eight In and two Al atoms. There are a spread of Sr–In bond distances ranging from 3.35–3.79 Å. There are one shorter (3.30 Å) and one longer (3.50 Å) Sr–Al bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.34–3.80 Å. There are one shorter (3.29 Å) and two longer (3.83 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to six In and six Al atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.77 Å. There are a spread of Sr–Al bond distances ranging from 3.40–3.76 Å. In the fifth Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three Al atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.78 Å. There are one shorter (3.51 Å) and two longer (3.55 Å) Sr–Al bond lengths. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three Al atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.83 Å. There are one shorter (3.53 Å) and two longer (3.56 Å) Sr–Al bond lengths. There are eight inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. There are two shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. The In–Al bond length is 2.87 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. There are two shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. The In–Al bond length is 2.87 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. The In–In bond length is 2.97 Å. There are one shorter (2.96 Å) and two longer (2.99 Å) In–Al bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to six Sr, two In, and two equivalent Al atoms. The In–In bond length is 2.97 Å. Both In–Al bond lengths are 2.97 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to six Sr, two In, and two equivalent Al atoms. The In–In bond length is 2.93 Å. Both In–Al bond lengths are 2.95 Å. In the sixth In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. There are one shorter (2.97 Å) and two longer (3.00 Å) In–Al bond lengths. In the seventh In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The In–Al bond length is 2.93 Å. In the eighth In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The In–Al bond length is 2.93 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The Al–Al bond length is 2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Sr and four In atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to six Sr and four In atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom.

36 MATERIALS SCIENCE↗