DOI: 10.17188/1654095
title: Materials Data on Sr3TeO6 by Materials Project

description: Sr3TeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (2.00 Å) Sr–O bond length. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Sr2+ and three O2- atoms. The Sr–Sr bond length is 2.80 Å. There are a spread of Sr–O bond distances ranging from 2.18–2.57 Å. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.41–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Te6+ and three O2- atoms. The Sr–Te bond length is 2.58 Å. There are a spread of Sr–O bond distances ranging from 1.94–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.86–2.83 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.03–2.97 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to one Sr2+ and three O2- atoms. The Sr–Sr bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.00–2.96 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to three Sr2+, one Te6+, and eight O2- atoms. The Sr–Sr bond length is 2.73 Å. The Sr–Te bond length is 2.40 Å. There are a spread of Sr–O bond distances ranging from 2.59–3.06 Å. In the ninth Sr2+ site, Sr2+ is bonded in a single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.47–2.90 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to one Sr2+ and five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.99 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.00 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 2.26–2.99 Å. There are eight inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.57 Å) and two longer (1.89 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Te–O bond lengths. In the third Te6+ site, Te6+ is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four O2- atoms. There are two shorter (1.93 Å) and two longer (2.16 Å) Te–O bond lengths. In the fourth Te6+ site, Te6+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.52 Å) and two longer (2.10 Å) Te–O bond length. In the fifth Te6+ site, Te6+ is bonded in a linear geometry to two equivalent Sr2+ and four O2- atoms. There is two shorter (1.30 Å) and two longer (2.56 Å) Te–O bond length. In the sixth Te6+ site, Te6+ is bonded in a linear geometry to four O2- atoms. There is two shorter (1.22 Å) and two longer (2.44 Å) Te–O bond length. In the seventh Te6+ site, Te6+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.99 Å) Te–O bond length. In the eighth Te6+ site, Te6+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.51 Å) and two longer (2.03 Å) Te–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Te6+, and one O2- atom. The O–O bond length is 1.72 Å. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Te6+, and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te6+ atom.