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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AsSe(IF2)3 by Materials Project

AsSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 3.38–3.77 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Se4+ and two F1- atoms. There are one shorter (2.84 Å) and one longer (3.70 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSe(IF2)3 by Materials Project

SbSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 2.88–3.82 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.80 Å. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Se4+ and four F1- atoms. There are a spread of I–F bond distances ranging from 3.30–3.62 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+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and four I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAs(IF2)3 by Materials Project

AsTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.92 Å) and one longer (2.93 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.10 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and two F1- atoms. There are one shorter (3.15 Å) and one longer (3.63 Å) I–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+, one Te4+, and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe(IF2)3 by Materials Project

SbTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.88 Å) and one longer (2.95 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.06 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.05 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.51–3.75 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two equivalent I1- atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- 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↗