Materials Data on Sr5W3O14 by Materials Project

Abstract

Sr5W3O14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of W–O bond distances ranging from 1.93–2.02 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OSr3W tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one W6+ atom. In the eighth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form distorted corner-sharing OSr3W tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OSr3W tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one W6+ atom.