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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbF3 by Materials Project

TbF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.33–2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4F15 by Materials Project

Tb4F15 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Tb+3.75+ sites. In the first Tb+3.75+ site, Tb+3.75+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Tb–F bond lengths are 2.21 Å. In the second Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.35 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Tb+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tb+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2F15 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Tb2F15 by Materials Project

(TbF7)4F2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrofluoric acid molecules and four TbF7 ribbons oriented in the (0, 0, 1) direction. In each TbF7 ribbon, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted hexagonal bipyramidal geometry to eight F atoms. There are a spread of Tb–F bond distances ranging from 2.22–2.33 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Tb–F bond distances ranging from 2.20–2.46 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Tb atom. In the second F site, F is bonded in a single-bond geometry to one Tb atom. In the third F site, F is bonded in a linear geometry to two Tb atoms. In the fourth F site, F is bonded in a single-bond geometry to one Tb atom. In the fifth F site, F is bonded in a single-bond geometry to one Tb atom. In the sixth F site, F is bonded in a single-bond geometry to one Tb atom. In the seventh F site, F is bonded in a single-bond geometry to one Tb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbF4 by Materials Project

TbF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.20–2.53 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.22–2.36 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tb4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Tb4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tb4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Tb4+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Tb4+ atoms.

36 MATERIALS SCIENCE↗