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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PNF2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–F bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.55 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PNF2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the third P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
PNF2 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNF2 clusters. P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.58 Å. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
PNF2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two PNF2 ribbons oriented in the (0, 0, 1) direction. P5+ is bonded to two equivalent N3- and two equivalent F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–F bond lengths are 1.56 Å. N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.
PNF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four PNF2 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.58 Å. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–F bond lengths are 1.56 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
N2(PF6)2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ammonia molecules and four PF6 clusters. In each PF6 cluster, P5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All P–F bond lengths are 1.63 Å. F1- is bonded in a single-bond geometry to one P5+ atom.