Materials Data on K2Re3Se4O7 by Materials Project

K2Re3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se2- and four O2- atoms. The K–Se bond length is 3.51 Å. There are a spread of K–O bond distances ranging from 2.64–3.12 Å. In the second 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 2.70–3.39 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to four Se2- and two O2- atoms. There are a spread of Re–Se bond distances ranging from 2.70–2.76 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are one shorter (2.48 Å) and three longer (2.49 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.52 Å. The Re–O bond length is 1.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, three Re+6.67+, and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.36 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+6.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 3.05–3.62 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Re+6.67+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and two O2- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Se2-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom.