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DOE OSTI2020

Materials Data on EuN3O14 by Materials Project

EuN3O14 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two EuN3O14 ribbons oriented in the (1, 0, 0) direction. Eu is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Eu–O bond distances ranging from 2.46–3.18 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 (1.22 Å) and two longer (1.29 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 (1.22 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Eu and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Eu 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 water-like geometry to one Eu and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Eu 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 L-shaped geometry to one Eu and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Eu 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 bent 120 degrees geometry to one Eu and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Eu and one O atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Eu and one O atom.

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Materials Data on BaEu3 by Materials Project

BaEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (3.98 Å) and six longer (4.60 Å) Ba–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.98 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Ba and eight equivalent Eu atoms.

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Materials Data on Eu5Si3H by Materials Project

Eu5Si3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.20+ sites. In the first Eu+2.20+ site, Eu+2.20+ is bonded to six Si4- atoms to form corner-sharing EuSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are four shorter (3.13 Å) and two longer (3.61 Å) Eu–Si bond lengths. In the second Eu+2.20+ site, Eu+2.20+ is bonded in a distorted single-bond geometry to five Si4- and one H1+ atom. There are a spread of Eu–Si bond distances ranging from 3.10–3.22 Å. The Eu–H bond length is 2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Eu+2.20+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Eu+2.20+ and one Si4- atom. The Si–Si bond length is 2.40 Å. H1+ is bonded in a tetrahedral geometry to four equivalent Eu+2.20+ atoms.

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Materials Data on Eu3Ga8 by Materials Project

Eu3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Ga atoms to form a mixture of edge and face-sharing EuGa12 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.40 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to fourteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.36–3.49 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Eu and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.51 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Eu and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms.

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Materials Data on NaEu3 by Materials Project

NaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Eu atoms to form NaEu12 cuboctahedra that share corners with four equivalent NaEu12 cuboctahedra, corners with eight equivalent EuNa4Eu8 cuboctahedra, edges with eight equivalent NaEu12 cuboctahedra, edges with sixteen equivalent EuNa4Eu8 cuboctahedra, faces with four equivalent NaEu12 cuboctahedra, and faces with fourteen EuNa4Eu8 cuboctahedra. There are four shorter (3.87 Å) and eight longer (4.04 Å) Na–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Na and eight Eu atoms to form EuNa4Eu8 cuboctahedra that share corners with twelve equivalent EuNa4Eu8 cuboctahedra, edges with eight equivalent NaEu12 cuboctahedra, edges with sixteen EuNa4Eu8 cuboctahedra, faces with four equivalent NaEu12 cuboctahedra, and faces with fourteen EuNa4Eu8 cuboctahedra. There are four shorter (3.87 Å) and four longer (4.04 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Na and eight equivalent Eu atoms to form distorted EuNa4Eu8 cuboctahedra that share corners with four equivalent EuNa4Eu8 cuboctahedra, corners with eight equivalent NaEu12 cuboctahedra, edges with twenty-four EuNa4Eu8 cuboctahedra, faces with six equivalent NaEu12 cuboctahedra, and faces with twelve EuNa4Eu8 cuboctahedra.

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Materials Data on Eu3Au2 by Materials Project

Eu3Au2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in an octahedral geometry to six equivalent Au atoms. All Eu–Au bond lengths are 3.23 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are three shorter (3.11 Å) and three longer (3.30 Å) Eu–Au bond lengths. In the third Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Eu–Au bond distances ranging from 3.15–3.48 Å. Au is bonded in a 8-coordinate geometry to eight Eu atoms.

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Materials Data on CsEu3 by Materials Project

CsEu3 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 Eu atoms. There are eight shorter (4.13 Å) and six longer (4.77 Å) Cs–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent Eu atoms. All Eu–Eu bond lengths are 4.13 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Eu atoms.

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Materials Data on Eu3Mg by Materials Project

MgEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Mg–Eu bond lengths are 3.64 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.64 Å. In the second Eu site, Eu is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.

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Materials Data on Eu2BiS4 by Materials Project

Eu2BiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.94–3.43 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Eu–S bond distances ranging from 2.85–3.03 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent EuS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.67–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Eu+2.50+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to four Eu+2.50+ and one Bi3+ atom to form distorted SEu4Bi trigonal bipyramids that share corners with three equivalent SEu3Bi3 octahedra, corners with six equivalent SEu5 square pyramids, edges with three equivalent SEu3Bi3 octahedra, edges with two equivalent SEu5 square pyramids, and edges with two equivalent SEu4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–30°. In the third S2- site, S2- is bonded to five Eu+2.50+ atoms to form distorted SEu5 square pyramids that share corners with four equivalent SEu3Bi3 octahedra, corners with six equivalent SEu4Bi trigonal bipyramids, edges with four equivalent SEu5 square pyramids, edges with two equivalent SEu4Bi trigonal bipyramids, and a faceface with one SEu3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. In the fourth S2- site, S2- is bonded to three Eu+2.50+ and three equivalent Bi3+ atoms to form SEu3Bi3 octahedra that share corners with four equivalent SEu5 square pyramids, corners with three equivalent SEu4Bi trigonal bipyramids, edges with four equivalent SEu3Bi3 octahedra, edges with three equivalent SEu4Bi trigonal bipyramids, and a faceface with one SEu5 square pyramid.

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Materials Data on EuZnGe by Materials Project

EuZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing EuZn6Ge6 cuboctahedra. All Eu–Zn bond lengths are 3.27 Å. All Eu–Ge bond lengths are 3.26 Å. In the second Eu site, Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing EuZn6Ge6 cuboctahedra. All Eu–Zn bond lengths are 3.27 Å. All Eu–Ge bond lengths are 3.28 Å. Zn is bonded in a distorted trigonal planar geometry to six Eu and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.47 Å. Ge is bonded in a distorted trigonal planar geometry to six Eu and three equivalent Zn atoms.

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Materials Data on Eu3Pd2 by Materials Project

Eu3Pd2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in an octahedral geometry to six equivalent Pd atoms. All Eu–Pd bond lengths are 3.17 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are three shorter (3.05 Å) and three longer (3.22 Å) Eu–Pd bond lengths. In the third Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Eu–Pd bond distances ranging from 3.08–3.58 Å. Pd is bonded in a 9-coordinate geometry to eight Eu and one Pd atom. The Pd–Pd bond length is 2.95 Å.

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Materials Data on RbEu3 by Materials Project

RbEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (4.22 Å) and six longer (4.87 Å) Rb–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Eu atoms. All Eu–Eu bond lengths are 4.22 Å. In the second Eu site, Eu is bonded in a distorted body-centered cubic geometry to six equivalent Rb and eight equivalent Eu atoms.

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Materials Data on YbEu3 by Materials Project

YbEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (3.79 Å) and six longer (4.37 Å) Yb–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.79 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Eu atoms.

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Materials Data on CaEu3 by Materials Project

CaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Eu atoms to form CaEu12 cuboctahedra that share corners with four equivalent CaEu12 cuboctahedra, corners with eight equivalent EuCa4Eu8 cuboctahedra, edges with eight equivalent CaEu12 cuboctahedra, edges with sixteen equivalent EuCa4Eu8 cuboctahedra, faces with four equivalent CaEu12 cuboctahedra, and faces with fourteen EuCa4Eu8 cuboctahedra. There are four shorter (3.91 Å) and eight longer (3.98 Å) Ca–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ca and eight Eu atoms to form EuCa4Eu8 cuboctahedra that share corners with twelve equivalent EuCa4Eu8 cuboctahedra, edges with eight equivalent CaEu12 cuboctahedra, edges with sixteen EuCa4Eu8 cuboctahedra, faces with four equivalent CaEu12 cuboctahedra, and faces with fourteen EuCa4Eu8 cuboctahedra. There are four shorter (3.91 Å) and four longer (3.98 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ca and eight equivalent Eu atoms to form EuCa4Eu8 cuboctahedra that share corners with four equivalent EuCa4Eu8 cuboctahedra, corners with eight equivalent CaEu12 cuboctahedra, edges with twenty-four EuCa4Eu8 cuboctahedra, faces with six equivalent CaEu12 cuboctahedra, and faces with twelve EuCa4Eu8 cuboctahedra.

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Materials Data on Eu3U by Materials Project

UEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (3.82 Å) and six longer (4.41 Å) U–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.82 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent U and eight equivalent Eu atoms.

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Materials Data on Eu5Sn3H by Materials Project

Eu5Sn3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six Sn atoms to form distorted corner-sharing EuSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are four shorter (3.32 Å) and two longer (3.81 Å) Eu–Sn bond lengths. In the second Eu site, Eu is bonded in a distorted single-bond geometry to five Sn and one H atom. There are a spread of Eu–Sn bond distances ranging from 3.36–3.48 Å. The Eu–H bond length is 2.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Eu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Eu and one Sn atom. The Sn–Sn bond length is 2.95 Å. H is bonded in a tetrahedral geometry to four equivalent Eu atoms.

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Materials Data on LiEu3 by Materials Project

LiEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Eu atoms to form LiEu12 cuboctahedra that share corners with four equivalent LiEu12 cuboctahedra, corners with eight equivalent EuLi4Eu8 cuboctahedra, edges with eight equivalent LiEu12 cuboctahedra, edges with sixteen equivalent EuLi4Eu8 cuboctahedra, faces with four equivalent LiEu12 cuboctahedra, and faces with fourteen EuLi4Eu8 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.87 Å) Li–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Li and eight Eu atoms to form EuLi4Eu8 cuboctahedra that share corners with twelve equivalent EuLi4Eu8 cuboctahedra, edges with eight equivalent LiEu12 cuboctahedra, edges with sixteen EuLi4Eu8 cuboctahedra, faces with four equivalent LiEu12 cuboctahedra, and faces with fourteen EuLi4Eu8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.87 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Li and eight equivalent Eu atoms to form distorted EuLi4Eu8 cuboctahedra that share corners with four equivalent EuLi4Eu8 cuboctahedra, corners with eight equivalent LiEu12 cuboctahedra, edges with twenty-four EuLi4Eu8 cuboctahedra, faces with six equivalent LiEu12 cuboctahedra, and faces with twelve EuLi4Eu8 cuboctahedra.

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Materials Data on Li8EuSn7 by Materials Project

Li8EuSn7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to two equivalent Li, one Eu, and five Sn atoms. Both Li–Li bond lengths are 2.96 Å. The Li–Eu bond length is 3.21 Å. There are one shorter (2.78 Å) and four longer (2.97 Å) Li–Sn bond lengths. In the second Li site, Li is bonded to eight Li and four equivalent Sn atoms to form LiLi8Sn4 cuboctahedra that share corners with two equivalent LiLi8Sn4 cuboctahedra, edges with four equivalent SnLi8Eu2Sn2 cuboctahedra, faces with two equivalent LiLi8Sn4 cuboctahedra, and faces with four equivalent SnLi8Eu2Sn2 cuboctahedra. There are two shorter (2.93 Å) and four longer (2.98 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.22 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li, one Eu, and six Sn atoms. Both Li–Li bond lengths are 3.20 Å. The Li–Eu bond length is 3.27 Å. There are a spread of Li–Sn bond distances ranging from 2.86–3.30 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to one Li, one Eu, and five Sn atoms. The Li–Eu bond length is 3.23 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.04 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and five Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.88–3.31 Å. Eu is bonded in a 7-coordinate geometry to five Li and ten Sn atoms. There are four shorter (3.39 Å) and six longer (3.44 Å) Eu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Li, two equivalent Eu, and two Sn atoms to form distorted SnLi8Eu2Sn2 cuboctahedra that share corners with two equivalent SnLi8Eu2Sn2 cuboctahedra, edges with two equivalent LiLi8Sn4 cuboctahedra, edges with two equivalent SnLi8Eu2Sn2 cuboctahedra, faces with two equivalent LiLi8Sn4 cuboctahedra, and faces with four equivalent SnLi8Eu2Sn2 cuboctahedra. There are one shorter (2.96 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent Eu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.07 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Li and four Sn atoms. Both Sn–Sn bond lengths are 3.44 Å. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to five Li, two equivalent Eu, and two Sn atoms.

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