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At least 775 records · Page 43
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DOE OSTI2020

Materials Data on HgH3CN3 by Materials Project

HgCN3H3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgCN3H3 clusters. Hg2+ is bonded in a linear geometry to one C4+ and one N3- atom. The Hg–C bond length is 2.09 Å. The Hg–N bond length is 2.14 Å. C4+ is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N3- atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3AlN by Materials Project

Sm3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Sm–Al bond lengths are 3.48 Å. Both Sm–N bond lengths are 2.46 Å. Al is bonded to twelve equivalent Sm atoms to form AlSm12 cuboctahedra that share corners with twelve equivalent AlSm12 cuboctahedra, faces with six equivalent AlSm12 cuboctahedra, and faces with eight equivalent NSm6 octahedra. N is bonded to six equivalent Sm atoms to form NSm6 octahedra that share corners with six equivalent NSm6 octahedra and faces with eight equivalent AlSm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SnC by Materials Project

La3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All La–Sn bond lengths are 3.69 Å. Both La–C bond lengths are 2.61 Å. Sn is bonded to twelve equivalent La atoms to form SnLa12 cuboctahedra that share corners with twelve equivalent SnLa12 cuboctahedra, faces with six equivalent SnLa12 cuboctahedra, and faces with eight equivalent CLa6 octahedra. C is bonded to six equivalent La atoms to form CLa6 octahedra that share corners with six equivalent CLa6 octahedra and faces with eight equivalent SnLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3AuN by Materials Project

Mn3AuN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Au and two equivalent N atoms. All Mn–Au bond lengths are 2.70 Å. Both Mn–N bond lengths are 1.91 Å. Au is bonded to twelve equivalent Mn atoms to form AuMn12 cuboctahedra that share corners with twelve equivalent AuMn12 cuboctahedra, faces with six equivalent AuMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent AuMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNi3C by Materials Project

AlCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ni–Al bond lengths are 2.66 Å. Both Ni–C bond lengths are 1.88 Å. Al is bonded to twelve equivalent Ni atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent AlNi12 cuboctahedra, faces with six equivalent AlNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent AlNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb by Materials Project

InSb is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. In3+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both In–Sb bond lengths are 3.11 Å. Sb3- is bonded to two equivalent In3+ and four equivalent Sb3- atoms to form a mixture of edge and corner-sharing SbIn2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3SnC by Materials Project

Gd3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All Gd–Sn bond lengths are 3.50 Å. Both Gd–C bond lengths are 2.48 Å. Sn is bonded to twelve equivalent Gd atoms to form SnGd12 cuboctahedra that share corners with twelve equivalent SnGd12 cuboctahedra, faces with six equivalent SnGd12 cuboctahedra, and faces with eight equivalent CGd6 octahedra. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent CGd6 octahedra and faces with eight equivalent SnGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3AsN by Materials Project

AsNMg3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Mg–As bond lengths are 3.00 Å. Both Mg–N bond lengths are 2.12 Å. As3- is bonded to twelve equivalent Mg2+ atoms to form AsMg12 cuboctahedra that share corners with twelve equivalent AsMg12 cuboctahedra, faces with six equivalent AsMg12 cuboctahedra, and faces with eight equivalent NMg6 octahedra. N3- is bonded to six equivalent Mg2+ atoms to form NMg6 octahedra that share corners with six equivalent NMg6 octahedra and faces with eight equivalent AsMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3PbN by Materials Project

Nd3PbN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a linear geometry to four equivalent Pb and two equivalent N atoms. All Nd–Pb bond lengths are 3.57 Å. Both Nd–N bond lengths are 2.52 Å. Pb is bonded to twelve equivalent Nd atoms to form PbNd12 cuboctahedra that share corners with twelve equivalent PbNd12 cuboctahedra, faces with six equivalent PbNd12 cuboctahedra, and faces with eight equivalent NNd6 octahedra. N is bonded to six equivalent Nd atoms to form NNd6 octahedra that share corners with six equivalent NNd6 octahedra and faces with eight equivalent PbNd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEuF2 by Materials Project

LiEuF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two LiEuF2 frameworks. Li is bonded in a linear geometry to two equivalent F atoms. Both Li–F bond lengths are 1.86 Å. Eu is bonded in a distorted rectangular see-saw-like geometry to four equivalent F atoms. All Eu–F bond lengths are 2.49 Å. F is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeClF11 by Materials Project

XeSb2ClF11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight XeSb2ClF11 clusters. Xe is bonded in a linear geometry to one Cl and one F atom. The Xe–Cl bond length is 2.36 Å. The Xe–F bond length is 2.67 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. Cl is bonded in a single-bond geometry to one Xe atom. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InNi3N by Materials Project

InNNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Ni–In bond lengths are 2.74 Å. Both Ni–N bond lengths are 1.94 Å. In is bonded to twelve equivalent Ni atoms to form InNi12 cuboctahedra that share corners with twelve equivalent InNi12 cuboctahedra, faces with six equivalent InNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent InNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi3N by Materials Project

ZnNNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Ni–Zn bond lengths are 2.66 Å. Both Ni–N bond lengths are 1.88 Å. Zn is bonded to twelve equivalent Ni atoms to form ZnNi12 cuboctahedra that share corners with twelve equivalent ZnNi12 cuboctahedra, faces with six equivalent ZnNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent ZnNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlFe3H by Materials Project

Fe3AlH is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Al and two equivalent H atoms. All Fe–Al bond lengths are 2.60 Å. Both Fe–H bond lengths are 1.84 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent HFe6 octahedra. H is bonded to six equivalent Fe atoms to form HFe6 octahedra that share corners with six equivalent HFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlFe3O by Materials Project

Fe3AlO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Al and two equivalent O atoms. All Fe–Al bond lengths are 2.91 Å. Both Fe–O bond lengths are 2.06 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent OFe6 octahedra. O is bonded to six equivalent Fe atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSb by Materials Project

SnSb is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Sn–Sb bond lengths are 3.13 Å. Sb2- is bonded to two equivalent Sn2+ and four equivalent Sb2- atoms to form a mixture of edge and corner-sharing SbSn2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3HgN by Materials Project

Mn3HgN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Hg and two equivalent N atoms. All Mn–Hg bond lengths are 2.86 Å. Both Mn–N bond lengths are 2.02 Å. Hg is bonded to twelve equivalent Mn atoms to form HgMn12 cuboctahedra that share corners with twelve equivalent HgMn12 cuboctahedra, faces with six equivalent HgMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent HgMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCo3N by Materials Project

InNCo3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Co–In bond lengths are 2.72 Å. Both Co–N bond lengths are 1.93 Å. In is bonded to twelve equivalent Co atoms to form InCo12 cuboctahedra that share corners with twelve equivalent InCo12 cuboctahedra, faces with six equivalent InCo12 cuboctahedra, and faces with eight equivalent NCo6 octahedra. N is bonded to six equivalent Co atoms to form NCo6 octahedra that share corners with six equivalent NCo6 octahedra and faces with eight equivalent InCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗