Materials Data on Sr6Te6O17 by Materials Project

Abstract

Sr6Te6O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.58 Å. In the second 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 2.57–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.85 Å. In the fourth 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 2.59–3.08 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 2.44–2.95 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 2.50–3.11 Å. In the seventh 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 2.47–2.86 Å. There are six inequivalent Te+3.67+ sites. In the first Te+3.67+ site, Te+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. In the second Te+3.67+ site, Te+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the third Te+3.67+ site, Te+3.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Te–O bond length. In the fourth Te+3.67+ site, Te+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the fifth Te+3.67+ site, Te+3.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te+3.67+ site, Te+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te+3.67+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te+3.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te+3.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Te+3.67+ atom. In the fifth O2- site, O2- is bonded to three Sr2+ and one Te+3.67+ atom to form distorted edge-sharing OSr3Te tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te+3.67+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te+3.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te+3.67+ atom. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Te+3.67+ atom to form distorted edge-sharing OSr3Te tetrahedra.