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DOE OSTI2020

Materials Data on Lu(TiGa2)2 by Materials Project

Lu(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.86 Å) and eight longer (3.31 Å) Lu–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(TiGa2)2 by Materials Project

Tm(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.88 Å) and eight longer (3.31 Å) Tm–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Ga bond lengths are 2.79 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(TiGa2)2 by Materials Project

Tb(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.90 Å) and eight longer (3.32 Å) Tb–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Ga bond lengths are 2.80 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ti3Si2GeO15 by Materials Project

Ca3Ti3GeSi2O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.70 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.70 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.70 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-sixth O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ti by Materials Project

Mg5Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent TiMg10Ti2 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. All Mg–Ti bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ti bond lengths are 3.09 Å. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Ti–Ti bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Zn by Materials Project

Ti3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with twelve equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.87 Å) Ti–Ti bond lengths. All Ti–Zn bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with four equivalent TiTi8Zn4 cuboctahedra, corners with eight equivalent ZnTi12 cuboctahedra, edges with twenty-four TiTi8Zn4 cuboctahedra, faces with six equivalent ZnTi12 cuboctahedra, and faces with twelve TiTi8Zn4 cuboctahedra. All Ti–Zn bond lengths are 2.80 Å. Zn is bonded to twelve Ti atoms to form ZnTi12 cuboctahedra that share corners with four equivalent ZnTi12 cuboctahedra, corners with eight equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen equivalent TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaTi3O9 by Materials Project

Sr2CaTi3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.08 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.06 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Ca2+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4TiFe33 by Materials Project

Sm4TiFe33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to one Ti and eighteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.35 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.28 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.38–2.79 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the sixth Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the seventh Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the ninth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the twelfth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.82 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.54 Å) and one longer (2.82 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.76 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ni atoms to form a mixture of distorted edge and corner-sharing TiNi8 hexagonal bipyramids. There are a spread of Ti–Ni bond distances ranging from 2.33–2.62 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti and five Ni atoms. All Ti–Ti bond lengths are 2.60 Å. There are a spread of Ti–Ni bond distances ranging from 2.35–2.62 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ti atoms to form a mixture of edge and corner-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni is bonded in a 8-coordinate geometry to five Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTi3 by Materials Project

Ti3Ta is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ta atoms. All Ti–Ti bond lengths are 2.83 Å. All Ti–Ta bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Ta atoms. All Ti–Ta bond lengths are 3.27 Å. Ta is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti20(CoB2)3 by Materials Project

Ti20(CoB2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to one Co and three equivalent B atoms to form a mixture of distorted corner and edge-sharing TiCoB3 tetrahedra. The Ti–Co bond length is 2.58 Å. All Ti–B bond lengths are 2.35 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to one Co and two equivalent B atoms. The Ti–Co bond length is 2.79 Å. Both Ti–B bond lengths are 2.38 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a tetrahedral geometry to four equivalent Ti atoms. In the second Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Ti atoms. B is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr2Ti3(Si2O9)2 by Materials Project

Na3Sr2Ti3(Si2O9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.40 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NaO6 octahedra. There are two shorter (2.30 Å) and four longer (2.52 Å) Na–O bond lengths. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.72–3.20 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with three NaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ti–O bond distances ranging from 1.68–2.01 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six NaO6 octahedra. There is two shorter (1.85 Å) and four longer (2.07 Å) Ti–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ti, and one Si atom. In the second O site, O is bonded to three Na and one Ti atom to form a mixture of distorted edge and corner-sharing ONa3Ti trigonal pyramids. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Sr, and one Ti atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ti, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCoGe2 by Materials Project

TiCoGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.85 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.51 Å. In the second Co site, Co is bonded to six Ge atoms to form distorted edge-sharing CoGe6 cuboctahedra. There are a spread of Co–Ge bond distances ranging from 2.41–2.49 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ti, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Co atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Co atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2HPd by Materials Project

Ti2PdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.86 Å. All Ti–H bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a distorted single-bond geometry to four equivalent Pd and one H atom. All Ti–Pd bond lengths are 2.79 Å. The Ti–H bond length is 1.91 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Ti atoms to form distorted PdTi8 cuboctahedra that share corners with eight equivalent HTi5Pd square pyramids, edges with four equivalent PdTi8 cuboctahedra, and faces with four equivalent PdTi8 cuboctahedra. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.90 Å. Both Pd–H bond lengths are 2.15 Å. H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share corners with four equivalent PdTi8 cuboctahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O by Materials Project

Ti2O crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ti2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four O atoms. All Ti–O bond lengths are 2.06 Å. In the second Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.04 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 2.13–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of distorted corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the second O site, O is bonded to six Ti atoms to form a mixture of corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnGe2 by Materials Project

Ge2MnTi crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.64–2.92 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.68–2.83 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.40–2.56 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Ti, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ti and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Mn, and one Ge atom. The Ge–Ge bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Te by Materials Project

Ti3Te is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.01 Å. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve equivalent TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. Te is bonded to twelve Ti atoms to form TeTi12 cuboctahedra that share corners with six equivalent TeTi12 cuboctahedra, corners with twelve TiTi8Te4 cuboctahedra, edges with eighteen TiTi8Te4 cuboctahedra, faces with eight equivalent TeTi12 cuboctahedra, and faces with twelve TiTi8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Co5Ni by Materials Project

Ti4Co5Ni crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 9-coordinate geometry to eight Co and one Ni atom. There are four shorter (2.48 Å) and four longer (2.65 Å) Ti–Co bond lengths. The Ti–Ni bond length is 2.56 Å. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight Co atoms. There are four shorter (2.55 Å) and four longer (2.60 Å) Ti–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ni atoms. All Co–Ni bond lengths are 2.51 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. In the third Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Ni is bonded in a distorted q6 geometry to two equivalent Ti and eight equivalent Co atoms.

36 MATERIALS SCIENCE↗