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DOE OSTI2020

Materials Data on Sr2Ti5(Bi2O9)2 by Materials Project

Sr2Bi4Ti5O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.55–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. In the third 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 2.56–3.22 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.00 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Ti–O bond distances ranging from 1.83–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.85–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.40 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.43 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.40 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.44 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.01 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.98 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.00 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.70 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.82 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.68 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.68 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Ti4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Ti4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, two Ti4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Ti4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Ti4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ti4+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Ti4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Ti4+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ti2Co2C by Materials Project

Ti2Ta2Co2C crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Co atoms. All Ti–Co bond lengths are 2.50 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (3.00 Å) Ti–Co bond lengths. Both Ti–C bond lengths are 2.13 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.94 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.97 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.19 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Co and two equivalent C atoms. There are two shorter (2.75 Å) and two longer (2.96 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Co atoms. There are one shorter (2.70 Å) and two longer (2.73 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Co atoms. All Co–Co bond lengths are 2.74 Å. C is bonded to two equivalent Ti and four Ta atoms to form corner-sharing CTa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 37–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Ni4Ge7 by Materials Project

Ti4Ni4Ge7 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 in a 6-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.57–3.01 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.61–2.82 Å. Ni is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.42–2.50 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Ti, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Ti and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2P3H7NO13 by Materials Project

Ti2P3H3O13NH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonium molecules and one Ti2P3H3O13 framework. In the Ti2P3H3O13 framework, there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.02 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.06 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.66 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.50+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Ge by Materials Project

GeTi3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted water-like geometry to two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.80 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.68 Å. Ge is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2O4 by Materials Project

NaTi2O4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to one Na1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti+3.50+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra and edges with four equivalent ONa2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.50+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with four equivalent ONa2Ti3 trigonal bipyramids and edges with four equivalent ONa2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4H3Pd2 by Materials Project

Ti4Pd2H3 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 2.87 Å. All Ti–H bond lengths are 2.03 Å. In the second Ti site, Ti is bonded in a linear geometry to two H atoms. There are one shorter (1.89 Å) and one longer (2.20 Å) Ti–H bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Pd–H bond lengths are 2.02 Å. 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 2.86 Å. Both Pd–H bond lengths are 2.24 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ti and four equivalent Pd atoms to form HTi2Pd4 octahedra that share corners with four equivalent HTi2Pd4 octahedra, corners with two equivalent HTi5Pd square pyramids, and edges with four equivalent HTi2Pd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share a cornercorner with one HTi2Pd4 octahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti8O16 by Materials Project

Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ti2Ni2C by Materials Project

Ti2Ta2Ni2C crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ni atoms. There are three shorter (2.49 Å) and three longer (2.51 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.66 Å) and two longer (3.03 Å) Ti–Ni bond lengths. Both Ti–C bond lengths are 2.12 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.68 Å) and two longer (3.00 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent C atoms. Both Ta–Ni bond lengths are 2.77 Å. Both Ta–C bond lengths are 2.17 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent C atoms. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–C bond lengths are 2.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Ni atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to five Ti and one Ta atom. C is bonded to two equivalent Ti and four Ta atoms to form corner-sharing CTa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 35–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg3Ti9 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with six equivalent MgMg3Ti9 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with five equivalent MgMg3Ti9 cuboctahedra, and faces with fifteen TiMg4Ti8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are three shorter (2.97 Å) and six longer (3.01 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg3Ti9 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–3.05 Å. In the second Ti site, Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent MgMg3Ti9 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg3Ti9 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTi3 by Materials Project

ThTi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms. There are eight shorter (2.97 Å) and six longer (3.42 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.97 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CuNi by Materials Project

Ti2NiCu is beta-prime cadmium gold-derived structured and crystallizes in the orthorhombic Pmm2 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 Ni and four equivalent Cu atoms. There are two shorter (2.56 Å) and two longer (2.80 Å) Ti–Ni bond lengths. All Ti–Cu bond lengths are 2.60 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ti–Ni bond lengths are 2.60 Å. There are two shorter (2.56 Å) and two longer (2.80 Å) Ti–Cu bond lengths. Ni is bonded in a 12-coordinate geometry to eight Ti atoms. Cu is bonded in a 12-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Be by Materials Project

BeTi3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ti atoms to form BeTi12 cuboctahedra that share corners with four equivalent BeTi12 cuboctahedra, corners with eight equivalent TiTi8Be4 cuboctahedra, edges with eight equivalent BeTi12 cuboctahedra, edges with sixteen equivalent TiTi8Be4 cuboctahedra, faces with four equivalent BeTi12 cuboctahedra, and faces with fourteen TiTi8Be4 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.78 Å) Be–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Be and eight Ti atoms to form TiTi8Be4 cuboctahedra that share corners with twelve equivalent TiTi8Be4 cuboctahedra, edges with eight equivalent BeTi12 cuboctahedra, edges with sixteen TiTi8Be4 cuboctahedra, faces with four equivalent BeTi12 cuboctahedra, and faces with fourteen TiTi8Be4 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.78 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Be and eight equivalent Ti atoms to form TiTi8Be4 cuboctahedra that share corners with four equivalent TiTi8Be4 cuboctahedra, corners with eight equivalent BeTi12 cuboctahedra, edges with twenty-four TiTi8Be4 cuboctahedra, faces with six equivalent BeTi12 cuboctahedra, and faces with twelve TiTi8Be4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi4Be5 by Materials Project

Be5ZrTi4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. All Be–Zr bond lengths are 2.73 Å. All Be–Ti bond lengths are 2.52 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight Ti atoms. All Be–Ti bond lengths are 2.56 Å. In the third Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. All Be–Ti bond lengths are 2.55 Å. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Be atoms. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Be atoms. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti2(PO4)3 by Materials Project

Rb2Ti2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.26 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 2.00 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ti+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3As by Materials Project

Ti3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent As atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ti–As bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.62–2.65 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.56–2.70 Å. As is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with five OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with four OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTi3 by Materials Project

ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗