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At least 1,675 records · Page 93
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DOE OSTI2020

Materials Data on Gd2MgNi2 by Materials Project

Gd2Ni2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.94 Å. Gd is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Gd–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Gd, and one Ni atom. The Ni–Ni bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgNi2 by Materials Project

MgDy2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.92 Å. Dy is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.84 Å) and four longer (2.88 Å) Dy–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Dy, and one Ni atom. The Ni–Ni bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgNi2 by Materials Project

MgTm2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.89 Å. Tm is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.81 Å) and four longer (2.85 Å) Tm–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tm, and one Ni atom. The Ni–Ni bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgNi2 by Materials Project

MgHo2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.92 Å. Ho is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.84 Å) and four longer (2.88 Å) Ho–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ho, and one Ni atom. The Ni–Ni bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgNi2 by Materials Project

MgSm2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.96 Å. Sm is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.89 Å) and four longer (2.96 Å) Sm–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sm, and one Ni atom. The Ni–Ni bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgPd2 by Materials Project

Pr2Pd2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 3.06 Å. Pr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.99 Å) and four longer (3.13 Å) Pr–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Pd atom. The Pd–Pd bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgNi2 by Materials Project

MgEr2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.89 Å. Er is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.83 Å) and four longer (2.86 Å) Er–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Er, and one Ni atom. The Ni–Ni bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgCu2 by Materials Project

MgHo2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 3.07 Å. Ho is bonded in a 6-coordinate geometry to six equivalent Cu atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Ho–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ho, and one Cu atom. The Cu–Cu bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HAuC4(N2O)2 by Materials Project

AuC4H(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au1- is bonded in a square co-planar geometry to four C4+ atoms. All Au–C bond lengths are 2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 2.19 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to one C4+ and one O2- atom. The N–O bond length is 2.25 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two N3- and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np3H by Materials Project

Np3H crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 10-coordinate geometry to six Np and four equivalent H atoms. There are three shorter (2.46 Å) and three longer (2.80 Å) Np–Np bond lengths. There are three shorter (2.80 Å) and one longer (2.92 Å) Np–H bond lengths. In the second Np site, Np is bonded in a trigonal planar geometry to six equivalent Np and three equivalent H atoms. All Np–H bond lengths are 2.17 Å. H is bonded in a distorted trigonal planar geometry to eleven Np atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Cu3O4)2 by Materials Project

Cd(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Cu+2.33+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing OCdCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPb2Se2(ClO3)2 by Materials Project

PdPb2Se2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.03 Å. Both Pd–Cl bond lengths are 2.32 Å. Pb3+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.25–3.41 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd4+, one Pb3+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and three equivalent Pb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3N4 by Materials Project

Ge3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2O3 by Materials Project

La2O3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing LaO6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.47 Å) La–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrO2 by Materials Project

ZrO2 is Rutile structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Zr–O bond lengths are 2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3N4 by Materials Project

Si3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3P by Materials Project

Sn3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sn is bonded in a 12-coordinate geometry to eight equivalent Sn and two equivalent P atoms. There are a spread of Sn–Sn bond distances ranging from 3.15–3.36 Å. Both Sn–P bond lengths are 3.21 Å. P is bonded in a distorted hexagonal planar geometry to six equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(MgSi)2 by Materials Project

La(MgSi)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.78 Å. La is bonded to eight equivalent Si atoms to form a mixture of distorted face and edge-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.26 Å. Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. The Si–Si bond length is 2.31 Å.

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