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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsPPb(IF3)2 by Materials Project

CsPbP(IF3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight F1- atoms to form CsF8 hexagonal bipyramids that share edges with four equivalent CsF8 hexagonal bipyramids and edges with four equivalent PF6 octahedra. All Cs–F bond lengths are 3.49 Å. Pb2+ is bonded to four equivalent I1- and two equivalent F1- atoms to form distorted PbI4F2 octahedra that share corners with two equivalent PF6 octahedra and corners with four equivalent PbI4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–I bond lengths are 3.15 Å. Both Pb–F bond lengths are 2.65 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with two equivalent PbI4F2 octahedra and edges with four equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.64 Å) and two longer (1.65 Å) P–F bond length. I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS(IF3)2 by Materials Project

AsS(IF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent As2- sites. In the first As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. In the second As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 5-coordinate geometry to one S2-, two I5+, and three F1- atoms. The S–S bond length is 1.86 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) S–I bond lengths. There are a spread of S–F bond distances ranging from 2.98–3.32 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one S2-, one I5+, and one F1- atom. The I–I bond length is 2.63 Å. The I–F bond length is 2.89 Å. In the second I5+ site, I5+ is bonded in an L-shaped geometry to one S2- and one I5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2- and one I5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As(IF3)2 by Materials Project

F(AsF3)(IF1)2 is Cubane-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight iodine monofluoride molecules and four F(AsF3) clusters. In each F(AsF3) cluster, As2+ is bonded in a trigonal pyramidal geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.78 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As(IF3)2 by Materials Project

AsF6(I)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and four AsF6 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.80 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As(IF2)3 by Materials Project

As(IF3)2I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two As(IF3)2 clusters. In each As(IF3)2 cluster, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent I1+ sites. In the first I1+ site, I1+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.66 Å. In the second I1+ site, I1+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ and one I1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As3+ and one I1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbI5F6 by Materials Project

SbF6(Sb(IF3)2)2(I)11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eleven hydriodic acid molecules, two Sb(IF3)2 clusters, and one SbF6 cluster. In each Sb(IF3)2 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent I+0.20+ sites. In the first I+0.20+ site, I+0.20+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.80 Å. In the second I+0.20+ site, I+0.20+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I+0.20+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I+0.20+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗