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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbH7C3O8 by Materials Project

YbC3H7O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two YbC3H7O8 ribbons oriented in the (1, 0, 0) direction. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.51 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.13 Å. Both C–O bond lengths are 1.25 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbH7C4O11 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 OSTI2020

Materials Data on YbH7C4O11 by Materials Project

YbC4H7O11 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two YbC4H7O11 sheets oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.51 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one C3+ atom.

36 MATERIALS SCIENCE↗