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At least 1,225 records · Page 68
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DOE OSTI2020

Materials Data on Lu2MgGe2 by Materials Project

Lu2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.82 Å. Lu is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.89 Å) and four longer (3.02 Å) Lu–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Lu, and one Ge atom. The Ge–Ge bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgGe2 by Materials Project

Tm2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.85 Å. Tm is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.91 Å) and four longer (3.04 Å) Tm–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tm, and one Ge atom. The Ge–Ge bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgGe2 by Materials Project

Y2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.88 Å. Y is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.96 Å) and four longer (3.09 Å) Y–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Y, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2MgGe2 by Materials Project

MgTb2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.89 Å. Tb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.96 Å) and four longer (3.09 Å) Tb–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tb, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgGe2 by Materials Project

Sm2MgGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.93 Å. Sm is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.02 Å) and four longer (3.14 Å) Sm–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sm, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2MgGe2 by Materials Project

MgNd2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.97 Å. Nd is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.05 Å) and four longer (3.17 Å) Nd–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Nd, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgGe2 by Materials Project

MgDy2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.88 Å. Dy is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.95 Å) and four longer (3.07 Å) Dy–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Dy, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAuO2 by Materials Project

AuAgO2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.05 Å. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.34 Å. O2- is bonded to two equivalent Au3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing OAg2Au2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgGa2 by Materials Project

MgY2Ga2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ga atoms. All Mg–Ga bond lengths are 2.95 Å. Y is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Y–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Y, and one Ga atom. The Ga–Ga bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Fe17C3 by Materials Project

Lu2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.30 Å) Lu–Fe bond lengths. All Lu–C bond lengths are 2.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.71 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu and ten Fe atoms to form distorted FeLu2Fe10 cuboctahedra that share corners with four equivalent FeLu2Fe10 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, faces with four equivalent FeLu2Fe10 cuboctahedra, and faces with four equivalent CLu2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Lu and four Fe atoms to form CLu2Fe4 octahedra that share corners with two equivalent FeLu2Fe10 cuboctahedra, corners with four equivalent CLu2Fe4 octahedra, and faces with four equivalent FeLu2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Fe17H3 by Materials Project

Pr2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.03 Å) and three longer (3.33 Å) Pr–Fe bond lengths. All Pr–H bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with four equivalent FePr2Fe10 cuboctahedra, corners with two equivalent HPr2Fe4 octahedra, faces with four equivalent FePr2Fe10 cuboctahedra, and faces with four equivalent HPr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.74 Å. The Fe–H bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. H is bonded to two equivalent Pr and four Fe atoms to form HPr2Fe4 octahedra that share corners with two equivalent FePr2Fe10 cuboctahedra, corners with four equivalent HPr2Fe4 octahedra, and faces with four equivalent FePr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Fe17H3 by Materials Project

Th2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.03 Å) and three longer (3.29 Å) Th–Fe bond lengths. All Th–H bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form FeTh2Fe10 cuboctahedra that share corners with four equivalent FeTh2Fe10 cuboctahedra, corners with two equivalent HTh2Fe4 octahedra, faces with four equivalent FeTh2Fe10 cuboctahedra, and faces with four equivalent HTh2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–H bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.94 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. The Fe–Fe bond length is 2.34 Å. H is bonded to two equivalent Th and four Fe atoms to form HTh2Fe4 octahedra that share corners with two equivalent FeTh2Fe10 cuboctahedra, corners with four equivalent HTh2Fe4 octahedra, and faces with four equivalent FeTh2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe17H3 by Materials Project

Gd2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (2.98 Å) and three longer (3.28 Å) Gd–Fe bond lengths. All Gd–H bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent HGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent HGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–H bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.64 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. H is bonded to two equivalent Gd and four Fe atoms to form HGd2Fe4 octahedra that share corners with two equivalent FeGd2Fe10 cuboctahedra, corners with four equivalent HGd2Fe4 octahedra, and faces with four equivalent FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17H3 by Materials Project

Sm2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.00 Å) and three longer (3.30 Å) Sm–Fe bond lengths. All Sm–H bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent HSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent HSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.64 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. H is bonded to two equivalent Sm and four Fe atoms to form HSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent HSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe17H3 by Materials Project

Nd2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.03 Å) and three longer (3.32 Å) Nd–Fe bond lengths. All Nd–H bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, faces with four equivalent FeNd2Fe10 cuboctahedra, and faces with four equivalent HNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.65 Å. The Fe–H bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, corners with four equivalent HNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe17C3 by Materials Project

Er2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.09 Å) and three longer (3.31 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with four equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.65 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent FeEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, and faces with four equivalent FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C3 by Materials Project

Ho2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.07 Å) and three longer (3.31 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with four equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17C3 by Materials Project

Dy2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.32 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with four equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗