Materials Data on Ga2P4C6NO14 by Materials Project

(GaPO4)2C4P2NO4(CO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight formaldehyde molecules; four C4P2NO4 clusters; and two GaPO4 sheets oriented in the (1, 0, 0) direction. In each C4P2NO4 cluster, there are two inequivalent C+0.83+ sites. In the first C+0.83+ site, C+0.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.55 Å. In the second C+0.83+ site, C+0.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.69 Å. P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) P–O bond length. N3- is bonded in a 2-coordinate geometry to four C+0.83+ and two equivalent O2- atoms. Both N–O bond lengths are 3.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N3- atom. In each GaPO4 sheet, Ga3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.82–1.96 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom.