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DOE OSTI2020

Materials Data on Ti4Si4Ni by Materials Project

Ti4NiSi4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.62–2.78 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with seven TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, faces with four equivalent TiSi6 octahedra, faces with three TiSi7 pentagonal bipyramids, and faces with two equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ti–Si bond distances ranging from 2.55–2.85 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with five TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Ti–Si bond distances ranging from 2.54–2.80 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with six equivalent TiSi6 octahedra, corners with four TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with two equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, a faceface with one TiSi6 pentagonal pyramid, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Ti–Si bond distances ranging from 2.65–2.82 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six Si4- atoms to form distorted TiSi6 pentagonal pyramids that share corners with four equivalent TiSi6 octahedra, corners with five TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with two equivalent NiSi5 trigonal bipyramids, edges with three TiSi7 pentagonal bipyramids, edges with two equivalent NiSi5 trigonal bipyramids, faces with two equivalent TiSi6 octahedra, and faces with three TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Si bond distances ranging from 2.54–2.78 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with two equivalent TiSi6 octahedra, corners with six TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, an edgeedge with one TiSi6 pentagonal pyramid, faces with two equivalent TiSi6 octahedra, faces with three TiSi7 pentagonal bipyramids, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–Si bond distances ranging from 2.51–2.81 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six Si4- atoms to form distorted TiSi6 octahedra that share corners with two equivalent TiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with four equivalent NiSi5 trigonal bipyramids, an edgeedge with one TiSi6 octahedra, edges with two equivalent NiSi5 trigonal bipyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, and a faceface with one TiSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–Si bond distances ranging from 2.51–2.64 Å. Ni2+ is bonded to five Si4- atoms to form distorted NiSi5 trigonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with seven TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, edges with two equivalent TiSi6 octahedra, an edgeedge with one TiSi6 pentagonal pyramid, an edgeedge with one NiSi5 trigonal bipyramid, faces with three TiSi7 pentagonal bipyramids, and a faceface with one NiSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ni–Si bond distances ranging from 2.30–2.34 Å. There are seven inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti+3.50+, two equivalent Ni2+, and three Si4- atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti+3.50+, two equivalent Ni2+, and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Ti+3.50+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to seven Ti+3.50+ and three Si4- atoms. There are one shorter (2.50 Å) and one longer (2.60 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Ti8(PO4)12 by Materials Project

K7Ti8(PO4)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.17 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.19 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.93–2.99 Å. There are four 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 six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.05 Å) Ti–O bond lengths. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. In the fourth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, 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 18–48°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, 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 18–48°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P5+ site, 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 17–47°. All P–O bond lengths are 1.55 Å. In the fourth P5+ site, 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 18–48°. All P–O bond lengths are 1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.62+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.62+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti+3.62+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti+3.62+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5(FeSb)4 by Materials Project

Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.74 Å) Ti–Fe bond lengths. There are three shorter (2.81 Å) and one longer (2.85 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.78 Å) Ti–Fe bond lengths. There are one shorter (2.63 Å) and three longer (2.70 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are three shorter (2.67 Å) and one longer (2.74 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are three shorter (2.72 Å) and one longer (2.79 Å) Ti–Fe bond lengths. There are three shorter (2.70 Å) and one longer (2.71 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.61 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are one shorter (2.78 Å) and three longer (2.84 Å) Ti–Sb bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Fe site, Fe is bonded in a 11-coordinate geometry to five Ti and six Sb atoms. There are three shorter (2.96 Å) and three longer (3.26 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.06 Å) and three longer (3.18 Å) Fe–Sb bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.04 Å) and three longer (3.15 Å) Fe–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Ti and three equivalent Fe atoms. In the second Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb is bonded in a 10-coordinate geometry to seven Ti and three equivalent Fe atoms. In the fourth Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ti6Fe23 by Materials Project

Ce3Ti6Fe23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ti and seventeen Fe atoms. The Ce–Ti bond length is 3.16 Å. There are a spread of Ce–Fe bond distances ranging from 2.96–3.38 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four Ti and sixteen Fe atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Ce–Ti bond lengths. There are a spread of Ce–Fe bond distances ranging from 3.03–3.33 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. The Ti–Ti bond length is 2.66 Å. There are a spread of Ti–Fe bond distances ranging from 2.61–2.84 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to one Ce, one Ti, and eight Fe atoms. The Ti–Ti bond length is 2.67 Å. There are a spread of Ti–Fe bond distances ranging from 2.60–2.78 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.56–2.86 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, two Ti, and eight Fe atoms to form distorted FeCe2Ti2Fe8 cuboctahedra that share corners with fifteen FeCe2Ti2Fe8 cuboctahedra, edges with two FeCe3TiFe8 cuboctahedra, and faces with thirteen FeCe2Ti2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.49 Å. In the fourth Fe site, Fe is bonded to two Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with eighteen FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with seven FeCe2Ti2Fe8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.73 Å. In the sixth Fe site, Fe is bonded to three equivalent Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to three Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. In the eighth Fe site, Fe is bonded to two equivalent Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with twelve FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with eight FeCe2Ti2Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCr2 by Materials Project

TiCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are one shorter (2.96 Å) and three longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.85 Å) Ti–Cr bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. The Ti–Ti bond length is 2.96 Å. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.85 Å) Ti–Cr bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.38–2.48 Å. In the third Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5O9 by Materials Project

Ti5O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. In the sixth Ti+3.60+ site, Ti+3.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the third O2- site, O2- is bonded to four Ti+3.60+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti+3.60+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.60+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti3V2(PO4)6 by Materials Project

Li5Ti3V2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.77 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.76 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.32 Å. There are three inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. In the third Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are a spread of V–O bond distances ranging from 2.18–2.23 Å. In the second V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. There are a spread of V–O bond distances ranging from 2.18–2.27 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ti+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ti+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+2.67+, one V+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+2.67+, one V+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form distorted corner-sharing OLiTiVP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiTiVP trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiTiVP trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, one Ti+2.67+, one V+2.50+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiTiVP trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.67+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ti4S4O9 by Materials Project

Sm4Ti4S4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.39–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are two shorter (2.93 Å) and two longer (3.01 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.34–2.50 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.38–2.58 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to one S2- and six O2- atoms. The Sm–S bond length is 3.04 Å. There are a spread of Sm–O bond distances ranging from 2.36–2.57 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to four S2- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiS4O2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two shorter (2.55 Å) and two longer (2.58 Å) Ti–S bond lengths. There is one shorter (1.87 Å) and one longer (1.89 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to four S2- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiS4O2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two shorter (2.51 Å) and two longer (2.61 Å) Ti–S bond lengths. There is one shorter (1.87 Å) and one longer (1.90 Å) Ti–O bond length. In the third Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sm3+ and two equivalent Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sm3+ and two equivalent Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Ti+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Sm3+ and two equivalent Ti+3.50+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, corners with two equivalent OSm2Ti2 trigonal pyramids, and edges with two equivalent OSm3Ti tetrahedra. In the second O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, corners with two equivalent OSm2Ti2 trigonal pyramids, edges with two equivalent OSm3Ti tetrahedra, and an edgeedge with one OSm2Ti2 trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two Ti+3.50+ atoms to form distorted OSm2Ti2 trigonal pyramids that share corners with six OSm3Ti tetrahedra, corners with two equivalent OSm2Ti2 trigonal pyramids, and an edgeedge with one OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, a cornercorner with one OSm2Ti2 trigonal pyramid, and edges with two equivalent OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, a cornercorner with one OSm2Ti2 trigonal pyramid, and edges with two equivalent OSm3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two equivalent Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi5 by Materials Project

MgTi5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ti bond distances ranging from 2.91–3.05 Å. There are five inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.06 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg2Ti10 cuboctahedra, faces with five equivalent MgMg2Ti10 cuboctahedra, and faces with fifteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–2.99 Å. In the third Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.04 Å. In the fourth Ti site, Ti is bonded to one Mg and eleven Ti atoms to form distorted TiMgTi11 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.91 Å. In the fifth Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2NbNi9 by Materials Project

Ti2NbNi9 is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are three shorter (2.55 Å) and nine longer (2.56 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with six NbNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.60 Å. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three equivalent NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with nine NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are nine shorter (2.56 Å) and three longer (2.60 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.59 Å) Nb–Ni bond lengths. In the third Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with twelve NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Nb–Ni bond lengths. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded to two Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the fifth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.63 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the seventh Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the ninth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the eleventh Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with twelve NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with sixteen NiTi2Nb2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. In the twelfth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.58 Å. In the thirteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.58 Å. In the fourteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3NbNi8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra. In the fifteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3NbNi8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti3Fe(PO4)6 by Materials Project

Li6Ti3Fe(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.66 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.69 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.70 Å. There are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiAu by Materials Project

ZrTiAu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are a spread of Zr–Zr bond distances ranging from 3.29–3.39 Å. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. There are one shorter (3.21 Å) and two longer (3.38 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. There are two shorter (3.38 Å) and one longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. Both Zr–Zr bond lengths are 3.38 Å. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are one shorter (3.29 Å) and one longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. The Zr–Zr bond length is 3.21 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. The Zr–Zr bond length is 3.39 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Zr and six Au atoms. There are four shorter (2.67 Å) and two longer (2.81 Å) Ti–Au bond lengths. In the second Ti site, Ti is bonded in a distorted water-like geometry to six Zr and two equivalent Au atoms. Both Ti–Au bond lengths are 2.69 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to six Zr and two equivalent Au atoms. Both Ti–Au bond lengths are 2.76 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Au atoms. Both Au–Au bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Au atoms. There are one shorter (2.71 Å) and one longer (2.88 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7Co3N10 by Materials Project

Ti7Co3N10 is Tungsten Carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.10–2.13 Å. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.11–2.14 Å. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two CoN6 pentagonal pyramids, and edges with four TiN6 pentagonal pyramids. There are four shorter (2.13 Å) and two longer (2.15 Å) Ti–N bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.13 Å) Ti–N bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are four shorter (2.10 Å) and two longer (2.13 Å) Ti–N bond lengths. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.98–2.48 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.06–2.18 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.07–2.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the second N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.71+ and one Co+1.33+ atom. In the fourth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the fifth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5PO11 by Materials Project

Ti5PO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.19 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.63–1.71 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.40+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.40+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ti+3.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.40+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ti4Fe9O32 by Materials Project

Li11Ti4Fe9O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with three LiO6 octahedra, and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three LiO6 octahedra, and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.12 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.10 Å. In the ninth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the third O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the fourth O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Fe2 trigonal pyramids and edges with two OLiTiFe2 trigonal pyramids. In the fifth O site, O is bonded to two Li, one Ti, and one Fe atom to form OLi2TiFe trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the seventh O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with six OLi2TiFe trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the ninth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLi2Fe2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the tenth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the eleventh O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLiTiFe2 trigonal pyramids. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirteenth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTiFe2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Ti, and one Fe atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twentieth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-first O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with eight OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the twenty-second O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with seven OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-fourth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with six OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-fifth O site, O is bonded t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Ti3Se4)4 by Materials Project

K(Ti3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. All K–Se bond lengths are 3.41 Å. There are six inequivalent Ti+2.58+ sites. In the first Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.57–2.67 Å. In the second Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.68 Å. In the third Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fourth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fifth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. In the sixth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the seventh Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ti2Fe22H by Materials Project

Ce2Ti2Fe22H is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 3.05–3.29 Å. Both Ce–H bond lengths are 2.37 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 2.95–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–H bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. The Fe–H bond length is 1.93 Å. In the eighth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with eight FeCe2TiFe9 cuboctahedra, edges with six FeCe2Fe10 cuboctahedra, and faces with eight FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the ninth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with five FeCe2Fe10 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the tenth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with eight FeCe2Fe10 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and faces with two equivalent HCe2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ce, one Ti, and eleven Fe atoms. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with eight FeCe2TiFe9 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, and faces with eight FeCe2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti2Fe22H by Materials Project

Tb2Ti2Fe22H is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Tb–Ti bond length is 3.16 Å. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. Both Tb–H bond lengths are 2.38 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Tb–Ti bond length is 3.16 Å. There are a spread of Tb–Fe bond distances ranging from 2.97–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.91 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.91 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. The Fe–H bond length is 1.90 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. The Fe–H bond length is 1.90 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Ti, and eight Fe atoms. There are four shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–H bond length is 1.92 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.44 Å) and two longer (2.61 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.93 Å. In the eighth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb2TiFe9 cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight FeTb2TiFe9 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.62 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to two Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one HTb2Fe4 octahedra, edges with five FeTb2Fe10 cuboctahedra, faces with six FeTb2TiFe9 cuboctahedra, and a faceface with one HTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.62 Å. In the tenth Fe site, Fe is bonded to two Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one HTb2Fe4 octahedra, edges with four FeTb2TiFe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and a faceface with one HTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the twelfth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, corners with two equivalent HTb2Fe4 octahedra, edges with four FeTb2TiFe9 cuboctahedra, faces with six FeTb2TiFe9 cuboctahedra, and faces with two equivalent HTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, one Ti, and eleven Fe atoms. H is bonded to two equivalent Tb and four Fe atoms to form HTb2Fe4 octahedra that share corners with eight FeTb2TiFe9 cuboctahedra, corners with two equivalent HTb2Fe4 octahedra, and faces with eight FeTb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗