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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta2Hg2F11 by Materials Project

Ta2Hg2F11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.09 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and three F1- atoms. The Hg–Hg bond length is 2.74 Å. There are a spread of Hg–F bond distances ranging from 2.81–2.96 Å. 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 2.68 Å. Both Hg–F bond lengths are 3.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaHg2F6 by Materials Project

TaHg2F6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ta–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Hg–F bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to four F1- atoms. There are two shorter (2.88 Å) and two longer (2.97 Å) Hg–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two Hg+1.50+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta3+ and two equivalent Hg+1.50+ atoms. The F–Ta bond length is 1.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaHg3F6 by Materials Project

TaHg3F6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with twelve HgHg6F6 cuboctahedra and faces with two equivalent HgHg6F6 cuboctahedra. All Ta–F bond lengths are 1.93 Å. There are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, corners with six equivalent TaF6 octahedra, edges with six equivalent HgHg6F6 cuboctahedra, and faces with six HgHg6F6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Hg–Hg bond lengths are 3.06 Å. All Hg–F bond lengths are 3.29 Å. In the second Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, corners with six equivalent TaF6 octahedra, edges with six equivalent HgHg6F6 cuboctahedra, and faces with six HgHg6F6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Hg–Hg bond lengths are 3.06 Å. All Hg–F bond lengths are 3.29 Å. In the third Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, edges with six equivalent HgHg6F6 cuboctahedra, faces with six HgHg6F6 cuboctahedra, and faces with two equivalent TaF6 octahedra. All Hg–F bond lengths are 3.11 Å. F1- is bonded in a single-bond geometry to one Ta3+ and three Hg1+ atoms.

36 MATERIALS SCIENCE↗