Materials Data on K2OsO5 by Materials Project

Abstract

K2OsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.89 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.33 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.40 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.23 Å. In the seventh K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three OsO5 trigonal bipyramids and edges with two OsO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.65–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the tenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.31 Å. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.15 Å. There are six inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the third Os8+ site, Os8+ is bonded to five O2- atoms to form distorted OsO5 trigonal bipyramids that share a cornercorner with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.76–1.83 Å. In the fourth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the fifth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the sixth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the eighth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the thirtieth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra.