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Materials Data on Y2Sc2TiCo10 by Materials Project

Y2Sc2TiCo10 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. There are one shorter (3.04 Å) and three longer (3.05 Å) Y–Ti bond lengths. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Co atoms. The Y–Sc bond length is 3.07 Å. All Y–Ti bond lengths are 3.02 Å. All Y–Co bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.06 Å) Y–Sc bond lengths. There are nine shorter (2.90 Å) and three longer (2.96 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.08 Å) Y–Sc bond lengths. There are a spread of Y–Co bond distances ranging from 2.90–2.94 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are three shorter (2.89 Å) and nine longer (2.92 Å) Sc–Co bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are a spread of Sc–Co bond distances ranging from 2.89–2.95 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to one Y, three equivalent Sc, and twelve Co atoms. All Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Co bond distances ranging from 2.86–2.90 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Co atoms. The Sc–Ti bond length is 2.96 Å. There are a spread of Sc–Co bond distances ranging from 2.87–2.90 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Y, one Sc, and twelve Co atoms. There are a spread of Ti–Co bond distances ranging from 2.86–2.96 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are six shorter (2.89 Å) and six longer (2.90 Å) Ti–Co bond lengths. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three Y, three Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.51 Å. In the second Co site, Co is bonded to one Y, three Sc, two equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoYSc3Ti2Co6 cuboctahedra. There are one shorter (2.46 Å) and five longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three Y, three Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six CoYSc3Ti2Co6 cuboctahedra, and faces with eighteen CoY3Ti3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.49 Å. In the fourth Co site, Co is bonded to six Sc and six Co atoms to form CoSc6Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoSc6Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the sixth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the seventh Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoY3Ti3Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. In the eighth Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Ti3Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the ninth Co site, Co is bonded to two equivalent Y, four Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY2Sc4Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Y, two equivalent Sc, one Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc2TiCo6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.50 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form distorted MgMg2Ti10 cuboctahedra that share corners with six MgMg2Ti10 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ti bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.05 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eight TiMg4Ti8 cuboctahedra, corners with ten MgMg2Ti10 cuboctahedra, edges with six MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six TiMg4Ti8 cuboctahedra, and faces with fourteen MgMg2Ti10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.04 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.28 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight MgMg2Ti10 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with six MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–3.11 Å. In the second Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. In the third Ti site, Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5S8 by Materials Project

Ti5S8 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ti3S4 sheets oriented in the (0, 0, 1) direction and six TiS2 sheets oriented in the (0, 0, 1) direction. In each Ti3S4 sheet, there are three 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 edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.41 Å) and three longer (2.54 Å) Ti–S bond lengths. 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 3°. There are three shorter (2.42 Å) and three longer (2.47 Å) Ti–S bond lengths. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–45°. There are three shorter (2.38 Å) and three longer (2.58 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 6°. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded to six Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi6 octahedra. In each TiS2 sheet, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Ti4Si16O61 by Materials Project

Sr12Ti4Si16O61 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.90 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.90 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fourth Sr site, Sr is bonded to eight O atoms to form distorted SrO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. In the fifth Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. In the sixth Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.42–2.82 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.80 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.82 Å. In the ninth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. There are two 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 octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second 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 13–14°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are eight 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 octahedra, corners with two SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 a cornercorner with one TiO6 octahedra, corners with two SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr and two Ti atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Ti, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sr atoms. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Sr and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Sr and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Sr and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Sr and two equivalent Si atoms. In the twenty-first O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-second O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-third O site, O is bonded in an L-shaped geometry to two Sr atoms. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Sr and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded in a single-bond geometry to one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Ti atoms to form MgMg5Ti7 cuboctahedra that share corners with eight MgMg5Ti7 cuboctahedra, corners with ten TiMg7Ti5 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.37 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six MgMg5Ti7 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.21 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 two equivalent TiMg6Ti6 cuboctahedra, corners with sixteen MgMg5Ti7 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.93 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with eight TiMg7Ti5 cuboctahedra, corners with ten MgMg5Ti7 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with nine TiMg6Ti6 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.58–3.16 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2P2O11 by Materials Project

Ti2P2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.82–2.11 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.83–2.03 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear 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 bent 150 degrees 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 bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a distorted 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 two Ti atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ti atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10(GaSb)3 by Materials Project

Ti10(GaSb)3 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 8-coordinate geometry to two equivalent Ti, three equivalent Ga, and three equivalent Sb atoms. There are one shorter (2.56 Å) and one longer (2.76 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.75 Å. All Ti–Sb bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to three equivalent Ga and two equivalent Sb atoms. There are two shorter (2.67 Å) and one longer (2.87 Å) Ti–Ga bond lengths. Both Ti–Sb bond lengths are 2.90 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Ga and three equivalent Sb atoms. Both Ti–Ga bond lengths are 2.89 Å. There are two shorter (2.71 Å) and one longer (2.85 Å) Ti–Sb bond lengths. Ga is bonded in a 11-coordinate geometry to nine Ti atoms. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTi4Cl11 by Materials Project

KTi4Cl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.47–3.83 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.58 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.38–2.59 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.40–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Ti+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Ti+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Ti+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ti3FeO14 by Materials Project

Sr6Ti3FeO14 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 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 five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (2.00 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 five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr5Ti octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Ti atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to four Sr and two equivalent Ti atoms to form distorted OSr4Ti2 octahedra that share corners with eighteen OSr5Ti octahedra, edges with three OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four equivalent Sr and two Ti atoms to form distorted OSr4Ti2 octahedra that share corners with twenty-two OSr5Ti octahedra, edges with four equivalent OSr4Ti2 octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Sr, one Ti, and one Fe atom to form distorted OSr4TiFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4TiFe octahedra, and faces with eight OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi18Mn3O38 by Materials Project

BaTi18Mn3O38 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and faces with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six shorter (2.85 Å) and six longer (2.90 Å) Ba–O bond lengths. There are three inequivalent Ti+3.78+ sites. In the first Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one MnO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent MnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the second Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, edges with three equivalent TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the third Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Mn–O bond lengths are 2.23 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.03 Å) and one longer (2.09 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti+3.78+ and one Mn2+ atom to form distorted corner-sharing OTi3Mn tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti+3.78+ atoms. In the third O2- site, O2- is bonded to three Ti+3.78+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Mn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.78+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti+3.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3In4 by Materials Project

Ti3In4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four Ti and eight In atoms to form a mixture of face, edge, and corner-sharing TiTi4In8 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.99 Å) Ti–Ti bond lengths. There are four shorter (3.00 Å) and four longer (3.06 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to six Ti and four In atoms. Both Ti–Ti bond lengths are 2.99 Å. All Ti–In bond lengths are 2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to five Ti and five In atoms. There are a spread of In–In bond distances ranging from 2.99–3.24 Å. In the second In site, In is bonded in a 10-coordinate geometry to five Ti and five In atoms. There are two shorter (3.00 Å) and two longer (3.06 Å) In–Ti bond lengths. There are a spread of In–In bond distances ranging from 2.99–3.24 Å. In the third In site, In is bonded in a 10-coordinate geometry to five Ti and five In atoms. There are two shorter (2.99 Å) and one longer (3.24 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti6O13 by Materials Project

Sr2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.14 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ 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 0–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. In the third Ti+3.67+ site, Ti+3.67+ 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 15–17°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti4O8 by Materials Project

Li3Ti4O8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with eight LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Li–O bond distances ranging from 1.94–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Li–O bond distances ranging from 1.93–2.24 Å. There are four inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–O bond distances ranging from 2.05–2.09 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ti–O bond distances ranging from 2.05–2.08 Å. In the third Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 2.00–2.12 Å. In the fourth Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Ti+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ti+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ti5O13 by Materials Project

Sr5Ti5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. There are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four TiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi4O8 by Materials Project

LiTi4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.19–2.23 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Ti–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti6O13 by Materials Project

Li3Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. There are three inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.49 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.40 Å. In the third Ti+3.83+ site, Ti+3.83+ 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 0–9°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three equivalent Ti+3.83+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiTi4 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiTi2(AsO5)2 by Materials Project

K2LiTi2(AsO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.79 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.29 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.50+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti+3.50+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti+3.50+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti6O13 by Materials Project

Ba2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti+3.67+ site, Ti+3.67+ 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 14–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti+3.67+ site, Ti+3.67+ 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 0–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti+3.67+ atoms.

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