Materials Data on Sr3WO6 by Materials Project

Abstract

Sr3WO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with five WO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Sr–O bond distances ranging from 2.39–2.89 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with five WO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. There are a spread of Sr–O bond distances ranging from 2.39–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.16 Å. In the fifth 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 2.57–3.11 Å. In the sixth 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 2.52–3.16 Å. In the seventh 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 2.49–2.86 Å. In the eighth 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 2.48–3.09 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.17 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SrO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two SrO7 pentagonal bipyramids and edges with two SrO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four SrO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.95–1.99 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded to five Sr2+ and one W6+ atom to form distorted corner-sharing OSr5W octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form distorted OSr3W tetrahedra that share a cornercorner with one OSr5W octahedra and corners with two equivalent OSr3W tetrahedra. The corner-sharing octahedral tilt angles are 7°. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one W6+ atom to form distorted OSr3W tetrahedra that share a cornercorner with one OSr5W octahedra and corners with two equivalent OSr3W tetrahedra. The corner-sharing octahedral tilt angles are 29°. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one W6+ atom.