Materials Data on CaRe2C5N10O13 by Materials Project

CaRe2C5N10O13 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaRe2C5N10O13 ribbon oriented in the (0, -1, 1) direction. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one ReO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.19–2.44 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. There are ten inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the second N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–O bond length is 3.05 Å. In the third N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.34 Å. The N–O bond length is 2.97 Å. In the fourth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the fifth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.33 Å. The N–O bond length is 2.88 Å. In the sixth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the seventh N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the eighth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the ninth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the tenth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one C4+, and one N+0.60- atom.