DOI: 10.17188/1699189
title: Materials Data on Na11(Ru4O9)4 by Materials Project

description: Na11(Ru4O9)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.09 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. There are sixteen inequivalent Ru+3.81+ sites. In the first Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ru–O bond distances ranging from 1.92–2.16 Å. In the second Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ru–O bond distances ranging from 1.93–2.13 Å. In the third Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ru–O bond distances ranging from 1.94–2.14 Å. In the fourth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ru–O bond distances ranging from 1.94–2.12 Å. In the fifth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.92–2.09 Å. In the sixth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Ru–O bond distances ranging from 1.91–2.07 Å. In the seventh Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.09 Å. In the eighth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Ru–O bond distances ranging from 1.92–2.08 Å. In the ninth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ru–O bond distances ranging from 2.00–2.08 Å. In the tenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the eleventh Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ru–O bond distances ranging from 1.99–2.09 Å. In the twelfth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the thirteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ru–O bond distances ranging from 1.92–2.07 Å. In the fifteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.09 Å. In the sixteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.08 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ru+3.81+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ru+3.81+ atoms. In the fifth O2- site, O2- is bonded to four Na1+ and two Ru+3.81+ atoms to form distorted ONa4Ru2 pentagonal pyramids that share corners with two equivalent ONa2Ru3 square pyramids, an edgeedge with one ONa2Ru3 square pyramid, and an edgeedge with one ONa3Ru2 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ru+3.81+ atoms. In the seventh O2- site, O2- is bonded to three Na1+ and two Ru+3.81+ atoms to form distorted ONa3Ru2 trigonal bipyramids that share corners with four ONa2Ru3 trigonal bipyramids and an edgeedge with one ONa4Ru2 pentagonal pyramid. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and three Ru+3.81+ atoms. In the tenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 trigonal bipyramids that share corners with four ONa3Ru2 trigonal bipyramids and edges with four ONa2Ru3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the thirteenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 trigonal bipyramids that share corners with three ONa3Ru2 trigonal bipyramids and an edgeedge with one ONa2Ru3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the seventeenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the twentieth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the twenty-third O2- site, O2- is bonded to three Na1+ and two Ru+3.81+ atoms to form distorted ONa3Ru2 trigonal bipyramids that share corners with six ONa3Ru2 trigonal bipyramids and edges with two ONa2Ru3 trigonal bipyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-sixth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-seventh O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-eighth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-third O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 square pyramids that share a cornercorner with one ONa2Ru3 trigonal bipyramid, an edgeedge with one ONa4Ru2 pentagonal pyramid, edges with two equivalent ONa2Ru3 square pyramids, and edges with two ONa2Ru3 trigonal bipyramids. In the thirty-fourth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 square pyramids that share corners with two equivalent ONa4Ru2 pentagonal pyramids, a cornercorner with one ONa2Ru3 trigonal bipyramid, edges with two equivalent ONa2Ru3 square pyramids, and edges with two ONa2Ru3 trigonal bipyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ru+3.81+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms.