Materials Data on P3H10N3O8 by Materials Project
P3N3H10O8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four P3N3H10O8 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.69 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.49 Å) and one longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.49 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1694587
- Report Number(s):
- mp-1221131
- Country of Publication:
- United States
- Language:
- English
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