DOI: 10.17188/1291112
title: Materials Data on Sr5(ReO3)12 by Materials Project

description: Sr5(ReO3)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.55–2.98 Å. In the second 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 2.56–2.95 Å. In the third 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 2.56–3.03 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 2.57–3.05 Å. In the fifth 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 2.55–2.97 Å. There are twelve inequivalent Re+5.17+ sites. In the first Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. In the second Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.84–2.06 Å. In the third Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.89–2.03 Å. In the fourth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Re–O bond distances ranging from 1.91–2.03 Å. In the fifth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.86–2.03 Å. In the sixth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.90–2.04 Å. In the seventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.90–2.01 Å. In the eighth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Re–O bond distances ranging from 1.91–1.99 Å. In the ninth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Re–O bond distances ranging from 1.90–2.05 Å. In the tenth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Re–O bond distances ranging from 1.92–2.03 Å. In the eleventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.92–1.99 Å. In the twelfth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Re+5.17+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms.