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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta2SnO7 by Materials Project

Ta2SnO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.22 Å. Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.94–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing OTa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Sn2O7 by Materials Project

Sn2Ta2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one Sn2O framework and one TaO3 framework. In the Sn2O framework, Sn2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Sn–O bond lengths are 2.32 Å. O2- is bonded to four equivalent Sn2+ atoms to form corner-sharing OSn4 tetrahedra. In the TaO3 framework, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2SnO6 by Materials Project

SnTa2O6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Ta–O bond distances ranging from 1.89–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Sn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Sn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSnO3 by Materials Project

SnTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one TaO3 framework. In the TaO3 framework, Ta4+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.04 Å. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗