Materials Data on K2Re3C2Se5N2 by Materials Project
K2Re3C2N2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- and four Se2- atoms. There are one shorter (2.71 Å) and one longer (2.88 Å) K–N bond lengths. There are a spread of K–Se bond distances ranging from 3.52–3.57 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to three N3- and five Se2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.15 Å. There are a spread of K–Se bond distances ranging from 3.62–3.80 Å. There are three inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. In the second Re+4.67+ site, Re+4.67+ is bonded to one C and four Se2- atoms to form edge-sharing ReCSe4 square pyramids. The Re–C bond length is 2.09 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. In the third Re+4.67+ site, Re+4.67+ is bonded to one C and four Se2- atoms to form edge-sharing ReCSe4 square pyramids. The Re–C bond length is 2.09 Å. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re+4.67+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C site, C is bonded in a linear geometry to one Re+4.67+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+, one C, and one Se2- atom. The N–Se bond length is 3.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and three Re+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Re+4.67+, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and three Re+4.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Re+4.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two K1+, three Re+4.67+, and one N3- atom.