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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Pursuing small-scale measures of penetration resistance in Ti-5553 alloy

This work was originally proposed to illustrate the performance of a particular set of differently processed Ti-5553 plates under dynamic threats. It became clear that the larger question, at present, is whether the small-scale shaped charge design of an RP-4 detonator can be employed to efficiently explore the dynamic penetration resistance of representative test articles. The initial penetration testing that employed three variants of thermomechanical processing of Ti-5553 plates appeared to demonstrate that there was a noticeable difference in their performance. The remaining pertinent question was regarding the variation in the shaped charge performance and how it compares to the variation from the three titanium plate tests. Based on the limited testing presented here the RP-4 shaped charge detonator appears to have an average depth of penetration in 6061 aluminum of 90mm with a 1.5CD stand off.

shaped charge penetration↗
DOE OSTI2021

Texture evolution as a function of scan strategy and build height in electron beam melted Ti-6Al-4V

Metal additive manufacturing (AM) enables customizable, on-demand parts, allowing for new designs and improved engineering performance. Yet, the ability to control AM metal alloy microstructures (i.e., grain morphology, crystallographic texture, and phase content) is lacking. Furthermore, this work performs corroborative neutron diffraction and large-scale electron backscatter diffraction (EBSD) measurements to assess crystallographic texture in electron beam melted (EBM) Ti-6Al-4V as a function of scan strategy and build height. Texture components for one raster and two spot melt scan strategies were evaluated using a triclinic specimen symmetry to capture all possible texture components, which were found to be considerably different than previously reported values from studies employing orthotropic specimen symmetry. This finding highlights the importance of a standard method and best practice for assessing textures produced by AM.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(PS3)2 by Materials Project

TiP2S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ti2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(MnP6)2 by Materials Project

TiMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight P+0.67- atoms. There are a spread of Ti–P bond distances ranging from 2.55–2.71 Å. Mn2+ is bonded to six P+0.67- atoms to form MnP6 octahedra that share corners with five PTiP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.33 Å. There are six inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.67- atoms. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the second P+0.67- site, P+0.67- is bonded to one Ti4+ and three P+0.67- atoms to form distorted PTiP3 tetrahedra that share corners with four equivalent MnP6 octahedra and corners with four PTiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of P–P bond distances ranging from 2.22–2.31 Å. In the third P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Ti4+, one Mn2+, and two P+0.67- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.67- site, P+0.67- is bonded to one Ti4+, one Mn2+, and two P+0.67- atoms to form distorted PTiMnP2 tetrahedra that share a cornercorner with one MnP6 octahedra and corners with four PTiP3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The P–P bond length is 2.28 Å. In the fifth P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Ti4+, one Mn2+, and two P+0.67- atoms. In the sixth P+0.67- site, P+0.67- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(SnO2)2 by Materials Project

Sn2TiO4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.24 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(Bi3O5)4 by Materials Project

Bi12TiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.85 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(SiO3)2 by Materials Project

TiSi2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(CuS)4 by Materials Project

Cu4(TiS4) crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. All Ti–S bond lengths are 2.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with twelve CuS4 tetrahedra, and an edgeedge with one TiS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded to one Ti4+ and four Cu1+ atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are two shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.21 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(CoO2)2 by Materials Project

Co2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.97 Å) and two longer (2.02 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(TlS)4 by Materials Project

Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.26–2.29 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.86 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing STiTl4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(GaO2)4 by Materials Project

Ga4TiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(Ag4S3)2 by Materials Project

Ag8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ti–S bond distances ranging from 2.29–2.31 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.46 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.75 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.20 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.29 Å. In the seventh Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.62–2.72 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.75 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to eight Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to one Ti4+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(SiO3)2 by Materials Project

TiSi2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 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 three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(CrSe2)2 by Materials Project

TiCr2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with two equivalent TiSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent TiSe6 octahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing SeTi2Cr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–59°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Fe–O bond distances ranging from 2.13–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OTiFe4 square pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe2+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form OTi2Fe3 square pyramids that share corners with two equivalent OTiFe4 square pyramids and edges with five OTi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NCl3)2 by Materials Project

TiCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four TiCl6 clusters. In each TiCl6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ti–Cl bond lengths are 2.34 Å. Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(FeO2)2 by Materials Project

Fe2TiO4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.72 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to six Fe2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe2+ atoms to form distorted OTi2Fe2 tetrahedra that share corners with four equivalent OTi2Fe3 square pyramids, corners with two equivalent OTi2Fe2 tetrahedra, corners with six equivalent OTiFe4 trigonal bipyramids, and edges with two equivalent OTiFe4 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with six equivalent OTi2Fe3 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with four equivalent OTiFe4 trigonal bipyramids, and edges with two equivalent OTi2Fe3 square pyramids. In the fifth O2- site, O2- is bonded to one Ti4+ and four Fe2+ atoms to form distorted OTiFe4 trigonal bipyramids that share corners with five OTi2Fe2 tetrahedra, corners with two equivalent OTiFe4 trigonal bipyramids, edges with two equivalent OTi2Fe3 square pyramids, an edgeedge with one OTi2Fe2 tetrahedra, and edges with three equivalent OTiFe4 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ti4+ and three Fe2+ atoms to form distorted OTi2Fe3 square pyramids that share corners with two equivalent OTi2Fe3 square pyramids, corners with five OTi2Fe2 tetrahedra, edges with three equivalent OTi2Fe3 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with two equivalent OTiFe4 trigonal bipyramids.

36 MATERIALS SCIENCE↗