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DOE OSTI2020

Materials Data on K2Yb2(PO4)3 by Materials Project

K2Yb2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.04 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.11–3.32 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.28 Å) Yb–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Yb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Yb, and one P atom.

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Materials Data on SrYb3 by Materials Project

SrYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Yb atoms to form SrYb12 cuboctahedra that share corners with six equivalent SrYb12 cuboctahedra, corners with twelve equivalent YbSr4Yb8 cuboctahedra, edges with eighteen YbSr4Yb8 cuboctahedra, faces with eight equivalent SrYb12 cuboctahedra, and faces with twelve YbSr4Yb8 cuboctahedra. There are six shorter (3.98 Å) and six longer (3.99 Å) Sr–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Sr and eight Yb atoms to form YbSr4Yb8 cuboctahedra that share corners with four equivalent SrYb12 cuboctahedra, corners with fourteen YbSr4Yb8 cuboctahedra, edges with six equivalent SrYb12 cuboctahedra, edges with twelve YbSr4Yb8 cuboctahedra, faces with four equivalent SrYb12 cuboctahedra, and faces with sixteen YbSr4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.92–4.04 Å. In the second Yb site, Yb is bonded to four equivalent Sr and eight equivalent Yb atoms to form YbSr4Yb8 cuboctahedra that share corners with four equivalent SrYb12 cuboctahedra, corners with fourteen YbSr4Yb8 cuboctahedra, edges with six equivalent SrYb12 cuboctahedra, edges with twelve equivalent YbSr4Yb8 cuboctahedra, faces with four equivalent SrYb12 cuboctahedra, and faces with sixteen YbSr4Yb8 cuboctahedra.

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Materials Data on Yb3(OF5)2 by Materials Project

Yb3F10O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of sixteen water molecules and one Yb3F10 framework. In the Yb3F10 framework, there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Yb–F bond distances ranging from 2.22–2.33 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.37 Å. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Yb atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Yb atoms. In the third F site, F is bonded in a trigonal planar geometry to three Yb atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two Yb atoms.

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Materials Data on LaYb3 by Materials Project

Yb3La is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent La atoms. All Yb–Yb bond lengths are 3.70 Å. All Yb–La bond lengths are 3.70 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb atoms. La is bonded in a distorted body-centered cubic geometry to eight equivalent Yb atoms.

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Materials Data on Yb5Pd2 by Materials Project

Yb5Pd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.88–3.50 Å. In the second Yb site, Yb is bonded to four equivalent Pd atoms to form distorted edge-sharing YbPd4 tetrahedra. There are two shorter (3.00 Å) and two longer (3.01 Å) Yb–Pd bond lengths. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.92–3.15 Å. Pd is bonded in a 7-coordinate geometry to eight Yb atoms.

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Materials Data on CaYb3 by Materials Project

CaYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Ca–Yb bond lengths are 3.71 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.71 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb atoms.

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Materials Data on CsYb3 by Materials Project

CsYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Yb atoms. All Yb–Yb bond lengths are 4.04 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Yb atoms.

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Materials Data on Yb4Sc4Sb4O by Materials Project

Yb4Sc4Sb4O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are four shorter (3.22 Å) and one longer (3.24 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.21 Å) and one longer (3.28 Å) Yb–Sb bond lengths. The Yb–O bond length is 2.67 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to four equivalent Sb and two equivalent O atoms. All Sc–Sb bond lengths are 3.08 Å. Both Sc–O bond lengths are 2.24 Å. In the second Sc site, Sc is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.08 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. O is bonded to two equivalent Yb and four equivalent Sc atoms to form corner-sharing OYb2Sc4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on KYb3 by Materials Project

KYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Yb atoms to form KYb12 cuboctahedra that share corners with four equivalent KYb12 cuboctahedra, corners with eight equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen equivalent YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.07 Å) K–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent K and eight Yb atoms to form YbK4Yb8 cuboctahedra that share corners with twelve equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.07 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent K and eight equivalent Yb atoms to form YbK4Yb8 cuboctahedra that share corners with four equivalent YbK4Yb8 cuboctahedra, corners with eight equivalent KYb12 cuboctahedra, edges with twenty-four YbK4Yb8 cuboctahedra, faces with six equivalent KYb12 cuboctahedra, and faces with twelve YbK4Yb8 cuboctahedra.

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Materials Data on Yb3H2Pb by Materials Project

Yb3PbH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Pb and four equivalent H atoms. Both Yb–Pb bond lengths are 3.48 Å. All Yb–H bond lengths are 2.25 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to four equivalent Pb and two equivalent H atoms. There are a spread of Yb–Pb bond distances ranging from 3.33–3.88 Å. Both Yb–H bond lengths are 2.24 Å. Pb is bonded in a 10-coordinate geometry to ten Yb atoms. H is bonded to four Yb atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra.

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Materials Data on CsYb3 by Materials Project

CsYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Yb atoms to form CsYb12 cuboctahedra that share corners with four equivalent CsYb12 cuboctahedra, corners with eight equivalent YbCs4Yb8 cuboctahedra, edges with eight equivalent CsYb12 cuboctahedra, edges with sixteen equivalent YbCs4Yb8 cuboctahedra, faces with four equivalent CsYb12 cuboctahedra, and faces with fourteen YbCs4Yb8 cuboctahedra. There are eight shorter (4.17 Å) and four longer (4.21 Å) Cs–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Cs and eight Yb atoms to form distorted YbCs4Yb8 cuboctahedra that share corners with twelve equivalent YbCs4Yb8 cuboctahedra, edges with eight equivalent CsYb12 cuboctahedra, edges with sixteen YbCs4Yb8 cuboctahedra, faces with four equivalent CsYb12 cuboctahedra, and faces with fourteen YbCs4Yb8 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.21 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent Cs and eight equivalent Yb atoms to form YbCs4Yb8 cuboctahedra that share corners with four equivalent YbCs4Yb8 cuboctahedra, corners with eight equivalent CsYb12 cuboctahedra, edges with twenty-four YbCs4Yb8 cuboctahedra, faces with six equivalent CsYb12 cuboctahedra, and faces with twelve YbCs4Yb8 cuboctahedra.

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Materials Data on YbN3O14 by Materials Project

YbN3O14 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two YbN3O14 ribbons oriented in the (1, 0, 0) direction. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.43–2.83 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the third O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one O atom.

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Materials Data on Yb3(CuGe)4 by Materials Project

Yb3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six Ge atoms to form distorted edge-sharing YbGe6 octahedra. There are four shorter (2.98 Å) and two longer (3.00 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.00 Å) and two longer (3.02 Å) Yb–Cu bond lengths. There are two shorter (2.97 Å) and four longer (3.04 Å) Yb–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Yb, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.54 Å. There are a spread of Cu–Ge bond distances ranging from 2.49–2.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Yb and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.47 Å.

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Materials Data on BaYb3 by Materials Project

BaYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Yb atoms to form BaYb12 cuboctahedra that share corners with four equivalent BaYb12 cuboctahedra, corners with eight equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen YbBa4Yb8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.08 Å) Ba–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ba and eight Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen YbBa4Yb8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.08 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent YbBa4Yb8 cuboctahedra, corners with eight equivalent BaYb12 cuboctahedra, edges with twenty-four YbBa4Yb8 cuboctahedra, faces with six equivalent BaYb12 cuboctahedra, and faces with twelve YbBa4Yb8 cuboctahedra.

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Materials Data on Yb5Si3SO12 by Materials Project

Yb5Si3SO12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with four equivalent YbO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.44 Å) Yb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YbO6 pentagonal pyramids and an edgeedge with one YbO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. S2- is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All S–O bond lengths are 2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Yb+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb+2.80+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded to three Yb+2.80+ and one Si4+ atom to form distorted edge-sharing OYb3Si tetrahedra.

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Materials Data on Yb3(SF2)2 by Materials Project

Yb3F4S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.75 Å) and four longer (3.09 Å) Yb–S bond lengths. All Yb–F bond lengths are 2.30 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Yb–F bond lengths are 2.32 Å. S2- is bonded in a 1-coordinate geometry to five equivalent Yb+2.67+ atoms. F1- is bonded to four Yb+2.67+ atoms to form a mixture of corner and edge-sharing FYb4 tetrahedra.

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Materials Data on Li(YbGe)4 by Materials Project

Yb4LiGe4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.94 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.97–3.10 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Yb, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Yb, and one Ge atom.

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Materials Data on Yb4MgGe4 by Materials Project

MgYb4Ge4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a distorted T-shaped geometry to three Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.77–2.90 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.95–3.08 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Yb, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Yb, and one Ge atom.

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