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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbClO by Materials Project

YbOCl is Cotunnite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three YbOCl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.77 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl6O by Materials Project

Yb4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Yb–O bond length is 2.19 Å. There are three shorter (2.80 Å) and three longer (3.05 Å) Yb–Cl bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Yb–O bond length is 2.21 Å. There are a spread of Yb–Cl bond distances ranging from 2.78–3.12 Å. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Yb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ClO4)3 by Materials Project

Yb(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted water-like geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ClO4)3 by Materials Project

Yb(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.44 Å) and three longer (2.51 Å) Yb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl2O13 by Materials Project

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two OYb3O tetrahedra and a cornercorner with one OYb3O trigonal pyramid. There are a spread of Yb–O bond distances ranging from 2.29–2.43 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.52 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.65 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.26–3.06 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded to three Yb and one Cl atom to form OYb3Cl trigonal pyramids that share corners with two OYb3O tetrahedra, corners with three OYb3Cl trigonal pyramids, and edges with two OYb3O tetrahedra. The O–Cl bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Yb and one Cl atom. The O–Cl bond length is 1.59 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eighth O site, O is bonded to three Yb and one O atom to form distorted OYb3O trigonal pyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with four OYb3O tetrahedra, and a cornercorner with one OYb3Cl trigonal pyramid. The O–O bond length is 1.44 Å. In the ninth O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. The O–O bond length is 1.45 Å. In the tenth O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eleventh O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. In the twelfth O site, O is bonded in an L-shaped geometry to one Yb and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl2O13 by Materials Project

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.71 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.83 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.80 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a T-shaped geometry to two Yb and one Cl atom. The O–Cl bond length is 1.67 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Yb and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Yb and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded to three Yb and one Cl atom to form distorted corner-sharing OYb3Cl trigonal pyramids. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.44 Å. In the eighth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.51 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.41 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Yb and two O atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Yb and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCl3O13 by Materials Project

YbO13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Yb atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a linear geometry to one Yb and one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗