Materials Data on Na3SrTa4O12 by Materials Project

Abstract

Na3SrTa4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.99 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms.