Results for “Sr3Ti” | Engineering Papers

DOE OSTI2020

Materials Data on Sr3Ti by Materials Project

Sr3Ti is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with twelve equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra. There are four shorter (3.89 Å) and four longer (3.90 Å) Sr–Sr bond lengths. All Sr–Ti bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with four equivalent SrSr8Ti4 cuboctahedra, corners with eight equivalent TiSr12 cuboctahedra, edges with twenty-four SrSr8Ti4 cuboctahedra, faces with six equivalent TiSr12 cuboctahedra, and faces with twelve SrSr8Ti4 cuboctahedra. All Sr–Ti bond lengths are 3.89 Å. Ti is bonded to twelve Sr atoms to form TiSr12 cuboctahedra that share corners with four equivalent TiSr12 cuboctahedra, corners with eight equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3Ti(GaO2)10 by Materials Project

Sr3TiGa10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.51 Å) and four longer (2.75 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There is two shorter (1.94 Å) and four longer (2.01 Å) Ti–O bond length. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent GaO6 octahedra, and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are six 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 distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to one Sr2+, one Ti4+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSrTiGa2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with three OSrTiGa2 tetrahedra and an edgeedge with one OSr2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti4+, and two Ga3+ atoms.

36 MATERIALS SCIENCE↗