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DOE OSTI2020

Materials Data on NaTi3P3O13 by Materials Project

NaTi3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.79 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 distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.84–2.25 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.84–2.00 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 two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 2.03–2.16 Å. There are three 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 TiO6 octahedra and corners with three equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. 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 corners with four TiO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There is three shorter (1.54 Å) and one longer (1.58 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 two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ti+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(SiO8)3 by Materials Project

Ti4Si3O16(O2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti4Si3O16 framework. In the Ti4Si3O16 framework, there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 pentagonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There is three shorter (1.84 Å) and three longer (2.11 Å) Ti–O bond length. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. All Si–O bond lengths are 1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16Ti7(SiO5)8 by Materials Project

Na16Ti7(SiO5)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO5 square pyramid, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.22–2.69 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.50 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. There are two shorter (2.51 Å) and four longer (2.57 Å) Na–O bond lengths. In the sixth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with three NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ti–O bond distances ranging from 1.72–2.02 Å. In the second Ti site, Ti is bonded to five O atoms to form distorted TiO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ti–O bond distances ranging from 1.71–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent NaO6 octahedra. There is two shorter (1.92 Å) and four longer (2.02 Å) Ti–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–74°. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–71°. All Si–O bond lengths are 1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four NaO6 octahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Na and one Ti atom. In the sixth O site, O is bonded to two Na, one Ti, and one Si atom to form distorted corner-sharing ONa2TiSi tetrahedra. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Na and one Ti atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Na and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2Na4Ti8MnSi16(W4O29)2 by Materials Project

K4Na4Ba2Ti8MnSi16(W4O29)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.26 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.27 Å. Na is bonded in a 3-coordinate geometry to one W and four O atoms. The Na–W bond length is 3.01 Å. There are a spread of Na–O bond distances ranging from 2.27–2.72 Å. Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.83 Å) and two longer (2.98 Å) Ba–O bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ti–O bond distances ranging from 1.79–2.29 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three O atoms. There are a spread of W–O bond distances ranging from 2.06–2.22 Å. In the second W site, W is bonded in a 4-coordinate geometry to one Na and three O atoms. There are a spread of W–O bond distances ranging from 2.32–2.51 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are two shorter (2.09 Å) and four longer (2.24 Å) Mn–O bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one Ti, one W, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Ti, one W, and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent W and one Mn atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Ti, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ti, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti, one W, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Ti and two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiFeO6 by Materials Project

Ba2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.86–2.96 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.88–2.95 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–3.01 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the eighth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the ninth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the tenth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the eleventh O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the twelfth O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Ni3(B4Ru9)2 by Materials Project

Ti8Ni3(Ru9B4)2 crystallizes in the tetragonal P4/mbm 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 ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.76–2.93 Å. There are a spread of Ti–B bond distances ranging from 2.60–2.90 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.82 Å) Ti–Ru bond lengths. There are two shorter (2.72 Å) and two longer (2.82 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 3.00 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.20 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.46 Å) and two longer (2.98 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg5Ti7 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.08 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.24 Å. In the second Mg site, Mg is bonded to three Mg and nine Ti atoms to form distorted MgMg3Ti9 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with six TiMg5Ti7 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ti bond distances ranging from 2.93–2.99 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg7Ti5 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg7Ti5 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Ti bond distances ranging from 2.99–3.29 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eighteen MgMg7Ti5 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are two shorter (2.90 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.08 Å. In the third Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with eight MgMg3Ti9 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.18 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. All Mg–Ti bond lengths are 3.08 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.89 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.40 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2P2O10F by Materials Project

Ti2P2O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O and one F atom to form TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. The Ti–F bond length is 1.95 Å. In the second Ti site, Ti is bonded to five O and one F atom to form TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. The Ti–F bond length is 2.07 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO5F octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO5F octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Ti atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Ti atom. F is bonded in a bent 150 degrees geometry to two Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2Na4Ti8Mn(Si8O33)2 by Materials Project

K4Na4Ba2Ti8Mn(Si8O33)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.15 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.97 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.05 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There is two shorter (1.66 Å) and four longer (2.04 Å) Mn–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Ba, and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Na atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ti, one Mn, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Ti atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Ti, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Si atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K, one Ba, and two equivalent Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Ti atoms. There are two shorter (3.00 Å) and two longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.98–3.10 Å. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form a mixture of distorted face and edge-sharing MgMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.09 Å) and two longer (3.41 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Ti atoms. There are a spread of Mg–Ti bond distances ranging from 2.92–3.12 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to five Mg and seven Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.85–3.36 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Mg and six Ti atoms. Both Ti–Ti bond lengths are 2.85 Å. In the third Ti site, Ti is bonded in a 10-coordinate geometry to ten Mg and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are a spread of Mg–Ti bond distances ranging from 3.00–3.33 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg7Ti5 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg7Ti5 cuboctahedra, faces with nine TiMg7Ti5 cuboctahedra, and faces with eleven MgMg6Ti6 cuboctahedra. There are one shorter (3.02 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.10–3.31 Å. In the third Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with eight equivalent MgMg7Ti5 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg7Ti5 cuboctahedra, edges with fourteen MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.93–3.00 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with four equivalent TiMg7Ti5 cuboctahedra, corners with fourteen MgMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.66–2.95 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg7Ti5 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.67–3.01 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with six TiMg7Ti5 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg7Ti5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2HCSe4Cl16O5 by Materials Project

Ti2Se4O5Cl14CHCl2 is alpha iridium vanadium structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.82 Å) and two longer (2.14 Å) Ti–O bond length. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are four inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the third Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. In the fourth Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti+3.50+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with six equivalent TiMg4Ti8 cuboctahedra, and faces with eight MgMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.12 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg4Ti8 cuboctahedra, edges with four equivalent TiMg4Ti8 cuboctahedra, edges with eleven MgMg4Ti8 cuboctahedra, faces with three equivalent TiMg4Ti8 cuboctahedra, and faces with nine MgMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 Å. In the third Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg4Ti8 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, a faceface with one TiMg4Ti8 cuboctahedra, and faces with eleven MgMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.34 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with ten MgMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.72–2.88 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms. The Ti–Ti bond length is 2.73 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Global Geochemical Variation on the Lunar Surface: A Three-Element Approach

We present a method for displaying the relative abundances of three important elements (Th, Fe, and Ti) on the same map projection of the lunar surface. Using Th-, Fe-, and Ti-elemental abundances from orbital geochemical data and assigning each element a primary color, a false-color map of the lunar surface was created. This approach is similar to the ternary diagram approach presented by Davis and Spudis with some important differences, discussed later. For the present maps, Th abundances were measured by the Lunar Prospector (LP) Gamma-Ray Spectrometer(GRS).The new LPGRS low-altitude dataset was used in this analysis. Iron and Ti weight percentages were based on Clementine spectral reflectance data smoothed to the LP low altitude footprint. This method of presentation was designed to aid in the location and recognition of three principal lunar compositions: ferroan anorthosite (FAN), mare basalts (MB), and the Mg suite/ KREEP-rich rocks on the lunar surface, with special emphasis on the highlands and specific impact basins. In addition to the recognition of these endmember rock compositions, this method is an attempt to examine the relationship between elemental compositions that do not conform readily to previously accepted or observed endmember rocks in various specific regions of interest, including eastern highlands regions centered on 150 deg longitude, and a northern highlands Th-rich region observed. The LP low-altitude data has full width at half-maximum spatial resolution of about 40 km. The Clementine spectral reflectance datasets were adapted using an equal-area, gaussian smoothing routine to this footprint. In addition, these datasets, reported in weight percent of FeO and of Ti02, were adjusted to Fe and Ti weight percentages. Each dataset was then assigned one of the three primary colors: blue for Th, red for Fe, and green for Ti. For each element, the data range was normalized to represent the ratio of each point to the maximum in the dataset. (To view the color table, go to http://cass.jsc.nasa.gov/meetings/moon99/pdf/8033.pdf.) The full range of lunar longitudes is represented, but due to the lack of coverage of the Clementine data for latitudes > 70 deg and <-70 deg, the data for these regions is excluded. The differences between this approach and the ternary diagram approach of Davis and Spudis eliminate some of the uncertainty and ambiguity of the ternary diagram approach. Rather than using a ratio of Th to Ti normalized to CI chondritic ratios, and a ternary diagram with ternary apexes located at specific endmember compositional values, elemental compositions were used independently, eliminating the errors resulting from dividing numbers that can have high uncertainties, especially at low concentration. The three elements used in this method of presentation were chosen for several reasons. One reason for the inclusion of Th in this study is that it is an accurate indicator of KREEP. Iron and Ti concentrations are both low in highland regolith, causing any small fluctuations in Th to stand out very well. In addition, Fe and Ti are good compositional indicators of different mare basalts. Mixed with red for Fe, the green for Ti produces a yellow signal in high-Ti basalts. While universally high in Fe relative to the surrounding highlands, mare basalts have a diverse range of Ti values, making Ti concentration a valuable asset to the classification and identification of different basalt types. Finally, an important constraint in element selection is the availability of the global data, both from LP and Clementine results. Data for Th, Fe, and Ti are among the highest quality of existing lunar remote-sensing data. In addition, LP data for Fe and Ti will become available, enabling these data to be incorporated into the analysis. Using upper-limit values for end member rock compositions calculated from Korotev et al., attempts were made to locate the different endmember compositions of terranes on this diagram. Most strikingly, ferroan anorthosite (Th < and = 0.37 micro g/g; Fe (wt%)< and =2.29; Ti (wt%) < and = 0.22), which should appear as an almost black, reddish color, does not appear on the diagram at any noticeable frequency. Based on this analysis, the suggestion of extensive FAN regions on the lunar surface is not strong, especially at the presently accepted values for Fe and Th. However, to make sure this effect is not due to systematic errors, a thorough investigation of the precision, accuracy, and uncertainties of the Fe, Ti, and Th abundances needs to be carried out, especially at low concentrations. A particular region of interest is an area of high Th concentrations relative to Fe and Ti content north and east of Humboldtianum Crater. First observed by Lawrence et al., this region does not coincide with any visible impact structure and comprises one of the closest approximations to pure blue (high Th, very low Ti and Fe) on the lunar surface. Such an elemental composition does not lend itself readily to classification, and presents something of an anomaly. More detailed analysis of this region is needed to understand its structure and origin. There seems to be a longitudinal asymmetry in the Th concentrations of the highlands regolith. High-Th, low-Ti, and Fe regions are located between 135 deg and 180 deg longitude and between -30 deg and +30 deg latitude. While the Th levels are not high enough to attract attention in a single elemental display, the variation in the abundance of Th relative to Fe and Ti abundances can be clearly seen. The composition that these data suggest is not well represented in the sample return suite. In addition, these regions were largely missed by the Apollo orbital ground tracks, which only covered the outer edge of the areas of interest. The LP orbital Th data represent the first information about the Th concentrations in these regions of the highlands. Additional information contained in original.

Thomsen, D. R.↗
DOE OSTI2020

Materials Data on Mg(TiS2)8 by Materials Project

Mg(TiS2)8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six TiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.52 Å) and four longer (2.53 Å) Mg–S bond lengths. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share an edgeedge with one MgS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.51 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ti–S bond distances ranging from 2.38–2.50 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) Ti–S bond lengths. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent MgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.43 Å) and four longer (2.44 Å) Ti–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.75+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.75+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ti5(Si2O11)2 by Materials Project

La4Ti5(Si2O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.73 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. There are four 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 SiO4 tetrahedra. There are two shorter (1.96 Å) and four longer (2.13 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–O bond lengths are 2.04 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.03 Å) and four longer (2.04 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 four TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 2.02–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti+3.20+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Ti+3.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti+3.20+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+ and two Ti+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sb by Materials Project

Ti3Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.76 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.63 Å. All Ti–Sb bond lengths are 2.77 Å. In the third Ti site, Ti is bonded in a distorted q6 geometry to ten Ti atoms. Both Ti–Ti bond lengths are 2.63 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗