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Materials Data on Na2Ti4O9 by Materials Project

Na2Ti4O9 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.87 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.87 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. There are twenty-four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the third Ti4+ site, Ti4+ 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 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.25 Å. In the sixth Ti4+ site, Ti4+ 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 44–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the seventh Ti4+ site, Ti4+ 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 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eighth Ti4+ site, Ti4+ 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 44–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the ninth Ti4+ site, Ti4+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the tenth Ti4+ site, Ti4+ 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 47–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the eleventh Ti4+ site, Ti4+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twelfth Ti4+ site, Ti4+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the thirteenth Ti4+ site, Ti4+ 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 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the fourteenth Ti4+ site, Ti4+ 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 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fifteenth Ti4+ site, Ti4+ 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 45–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the sixteenth Ti4+ site, Ti4+ 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 44–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the seventeenth Ti4+ site, Ti4+ 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 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. In the twentieth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted 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 1.84–2.21 Å. In the twenty-first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the twenty-second Ti4+ site, Ti4+ 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 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the twenty-third Ti4+ site, Ti4+ 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 49–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the twenty-fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Na1+ and three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Na1+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4In2CoNi by Materials Project

Ti4CoNiIn2 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent In atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. There are three shorter (2.78 Å) and one longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. In the third Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. Co is bonded in a body-centered cubic geometry to eight Ti atoms. Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 crystallizes in the orthorhombic Pmmn 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 four equivalent TiMg4Ti8 cuboctahedra, corners with five equivalent MgMg3Ti9 cuboctahedra, edges with two equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with five equivalent MgMg3Ti9 cuboctahedra. There are one shorter (2.85 Å) and two longer (2.94 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.97–3.14 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgMg3Ti9 cuboctahedra, edges with four equivalent MgMg3Ti9 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, faces with two equivalent TiMg4Ti8 cuboctahedra, and faces with eight equivalent MgMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–2.94 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and eight Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.79–3.34 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six equivalent Mg and six Ti atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) Ti–Ti bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and eight Ti atoms. There are a spread of Ti–Mg bond distances ranging from 2.97–3.10 Å. Both Ti–Ti bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5S8 by Materials Project

Ti5S8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of three Ti5S8 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.39–2.57 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi5 square pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4FeNi by Materials Project

Ti4FeNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Ti, three equivalent Fe, and three equivalent Ni atoms. All Ti–Ti bond lengths are 2.93 Å. All Ti–Fe bond lengths are 2.48 Å. All Ti–Ni bond lengths are 2.50 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.98 Å. Both Ti–Fe bond lengths are 2.85 Å. Both Ti–Ni bond lengths are 2.54 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to ten Ti, two equivalent Fe, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.94 Å. Both Ti–Fe bond lengths are 2.59 Å. Both Ti–Ni bond lengths are 2.91 Å. Fe is bonded in a 12-coordinate geometry to nine Ti atoms. Ni is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Mn2O by Materials Project

Ti4Mn2O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a bent 150 degrees geometry to two equivalent Ti, four Mn, and two equivalent O atoms. Both Ti–Ti bond lengths are 3.14 Å. There are two shorter (2.72 Å) and two longer (3.13 Å) Ti–Mn bond lengths. Both Ti–O bond lengths are 2.20 Å. In the second Ti site, Ti is bonded in a bent 150 degrees geometry to two equivalent Ti, four Mn, and two equivalent O atoms. Both Ti–Ti bond lengths are 2.76 Å. All Ti–Mn bond lengths are 3.13 Å. Both Ti–O bond lengths are 2.20 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to nine Ti and three equivalent Mn atoms. All Ti–Ti bond lengths are 2.90 Å. All Ti–Mn bond lengths are 2.59 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Ti and three equivalent Mn atoms to form distorted MnTi9Mn3 cuboctahedra that share corners with three equivalent MnTi6Mn6 cuboctahedra, edges with six equivalent OTi6 octahedra, and faces with ten MnTi9Mn3 cuboctahedra. All Mn–Mn bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to six Ti and six Mn atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with six MnTi9Mn3 cuboctahedra, corners with three equivalent OTi6 octahedra, faces with seven MnTi9Mn3 cuboctahedra, and faces with three equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mn–Mn bond lengths are 2.99 Å. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with three equivalent MnTi6Mn6 cuboctahedra, corners with six equivalent OTi6 octahedra, edges with six equivalent MnTi9Mn3 cuboctahedra, and faces with three equivalent MnTi6Mn6 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–35°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5S8 by Materials Project

Ti5S8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Ti5S8 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.57 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.52 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.35–2.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of corner and edge-sharing STi5 square pyramids. In the fifth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing STi5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5S8 by Materials Project

Ti5S8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ti5S8 sheets oriented in the (1, 0, 0) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.36–2.55 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.42–2.52 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.56 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the eighth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with six equivalent ZrNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with seven TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Zr–Ni bond distances ranging from 2.60–2.68 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with three equivalent ZrNi12 cuboctahedra, corners with six equivalent TiNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with three equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.55–2.61 Å. 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 NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZrTi3Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are three shorter (2.58 Å) and nine longer (2.60 Å) Ti–Ni bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the second Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å. In the third Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.68 Å. Both Ni–Ti bond lengths are 2.60 Å. There are two shorter (2.50 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the fifth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the sixth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å. In the seventh Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.60 Å. There are one shorter (2.55 Å) and one longer (2.60 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the tenth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.61 Å. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti13O22 by Materials Project

Ba2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with fourteen TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are five inequivalent Ti+3.08+ sites. In the first Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the second Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, edges with five TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 1.99–2.12 Å. In the third Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with five TiO6 octahedra, edges with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.18 Å. In the fourth Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with six TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are four shorter (2.05 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with seven TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with four TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.08+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti+3.08+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti+3.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti+3.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti+3.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ti+3.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Ga3Ni2 by Materials Project

Ti4Ni2Ga3 is gamma-brass-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. There are one shorter (2.69 Å) and two longer (2.82 Å) Ti–Ti bond lengths. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. The Ti–Ti bond length is 2.69 Å. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the third Ti site, Ti is bonded in a 11-coordinate geometry to five Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Ga bond lengths are 2.70 Å. Ni is bonded in a 11-coordinate geometry to six Ti, two equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded to eight Ti, two equivalent Ni, and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTi8Ga2Ni2 cuboctahedra. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13O22 by Materials Project

Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are five inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ 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 42–62°. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the second Ti+3.38+ site, Ti+3.38+ 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 13–18°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti+3.38+ site, Ti+3.38+ 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 9–19°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.38+ site, Ti+3.38+ 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 13–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.38+ atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10O13 by Materials Project

Ti10O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ti+2.60+ sites. In the first Ti+2.60+ site, Ti+2.60+ 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 2–13°. There are a spread of Ti–O bond distances ranging from 2.03–2.15 Å. In the second Ti+2.60+ site, Ti+2.60+ 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 0–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. In the third Ti+2.60+ site, Ti+2.60+ 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 0–7°. There are a spread of Ti–O bond distances ranging from 2.06–2.11 Å. In the fourth Ti+2.60+ site, Ti+2.60+ 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 0–7°. There are a spread of Ti–O bond distances ranging from 2.05–2.09 Å. In the fifth Ti+2.60+ site, Ti+2.60+ 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 0–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms. In the third O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms. In the fifth O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the sixth O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ti11O24 by Materials Project

Na7Ti11O24 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Na–O bond distances ranging from 2.19–2.22 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Na–O bond distances ranging from 2.17–2.20 Å. There are five inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are four shorter (1.97 Å) and two longer (2.03 Å) Ti–O bond lengths. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) Ti–O bond lengths. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with eleven ONaTi3 tetrahedra, a cornercorner with one ONa2Ti2 trigonal pyramid, and edges with three ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with eight ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to two Na1+ and two equivalent Ti+3.73+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with eight ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with two equivalent ONa2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two Ti+3.73+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six ONaTi3 tetrahedra, corners with five ONa2Ti2 trigonal pyramids, and edges with two ONa2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.73+ atoms to form distorted ONaTi3 tetrahedra that share corners with seven ONaTi3 tetrahedra, corners with three ONa2Ti2 trigonal pyramids, and edges with three ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti11O24 by Materials Project

Li7Ti11O24 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There is four shorter (1.98 Å) and two longer (2.01 Å) Ti–O bond length. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.73+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.73+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti13O22 by Materials Project

Li2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.80–2.90 Å. There are five inequivalent Ti+3.23+ sites. In the first Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the second Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the fourth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Ti–O bond lengths. In the fifth Ti+3.23+ site, Ti+3.23+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.23+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.23+ atoms to form distorted edge-sharing OLiTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.23+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti+3.23+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.23+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and four Ti+3.23+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5V(PO4)6 by Materials Project

Ti5V(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one VO6 octahedra. All Ti–O bond lengths are 2.14 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There is three shorter (1.95 Å) and three longer (2.04 Å) Ti–O bond length. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. There are three shorter (2.15 Å) and three longer (2.17 Å) Ti–O bond lengths. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.93 Å) and three longer (2.09 Å) Ti–O bond lengths. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.95 Å) and three longer (2.08 Å) Ti–O bond lengths. V2+ 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 three shorter (2.00 Å) and three longer (2.11 Å) V–O bond lengths. There are two 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 VO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.20+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Nb(PO4)6 by Materials Project

Ti5Nb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. There are three shorter (2.14 Å) and three longer (2.22 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. There are three shorter (2.15 Å) and three longer (2.18 Å) Ti–O bond lengths. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Ti–O bond lengths. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Ti–O bond lengths. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.08 Å) Ti–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Nb–O bond lengths. There are two 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 NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti+3.20+, one Nb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom.

36 MATERIALS SCIENCE↗