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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg3As2F12 by Materials Project

Hg3(AsF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3(AsF6)2 sheet oriented in the (1, 0, 2) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two F1- atoms. There are one shorter (2.40 Å) and one longer (2.85 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.94 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ 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 Hg2AsF6 by Materials Project

Hg2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg2AsF6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.78 Å) and one longer (2.93 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.69 Å. There are one shorter (2.98 Å) and one longer (3.07 Å) Hg–F bond lengths. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. 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 Hg2+ and one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2AsF6 by Materials Project

Hg2AsF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four F1- atoms. All Hg–F bond lengths are 2.81 Å. In the second Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Hg–F bond lengths. As2+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.76 Å) and four longer (1.78 Å) As–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one As2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Hg2+ and 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 distorted single-bond geometry to two equivalent Hg2+ and one As2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one As2+ atom. Both F–Hg bond lengths are 2.82 Å. The F–As bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgAsF7 by Materials Project

HgFAsF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to eight F1- atoms. There are a spread of Hg–F bond distances ranging from 2.13–2.93 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗