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At least 757 records · Page 42
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DOE OSTI2020

Materials Data on Mg3SbN by Materials Project

SbNMg3 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 Sb3- and two equivalent N3- atoms. All Mg–Sb bond lengths are 3.10 Å. Both Mg–N bond lengths are 2.19 Å. Sb3- is bonded to twelve equivalent Mg2+ atoms to form SbMg12 cuboctahedra that share corners with twelve equivalent SbMg12 cuboctahedra, faces with six equivalent SbMg12 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 SbMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3InC by Materials Project

Lu3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Lu–In bond lengths are 3.39 Å. Both Lu–C bond lengths are 2.39 Å. In is bonded to twelve equivalent Lu atoms to form InLu12 cuboctahedra that share corners with twelve equivalent InLu12 cuboctahedra, faces with six equivalent InLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent InLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3AlC by Materials Project

Lu3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Lu–Al bond lengths are 3.36 Å. Both Lu–C bond lengths are 2.37 Å. Al is bonded to twelve equivalent Lu atoms to form AlLu12 cuboctahedra that share corners with twelve equivalent AlLu12 cuboctahedra, faces with six equivalent AlLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent AlLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaNi3C by Materials Project

GaCNi3 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 Ga and two equivalent C atoms. All Ni–Ga bond lengths are 2.67 Å. Both Ni–C bond lengths are 1.89 Å. Ga is bonded to twelve equivalent Ni atoms to form GaNi12 cuboctahedra that share corners with twelve equivalent GaNi12 cuboctahedra, faces with six equivalent GaNi12 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 GaNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAsHXeNF11 by Materials Project

XeAsNHTeF11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two XeAsNHTeF11 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.14 Å. The Xe–F bond length is 2.50 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.86 Å. N is bonded in a distorted single-bond geometry to one Xe, one H, and one Te atom. The N–H bond length is 1.04 Å. The N–Te bond length is 2.07 Å. H is bonded in a single-bond geometry to one N atom. Te is bonded in an octahedral geometry to one N and five F atoms. There are a spread of Te–F bond distances ranging from 1.86–1.89 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3AlO by Materials Project

La3AlO 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 Al and two equivalent O atoms. All La–Al bond lengths are 3.56 Å. Both La–O bond lengths are 2.52 Å. Al is bonded to twelve equivalent La atoms to form AlLa12 cuboctahedra that share corners with twelve equivalent AlLa12 cuboctahedra, faces with six equivalent AlLa12 cuboctahedra, and faces with eight equivalent OLa6 octahedra. O is bonded to six equivalent La atoms to form OLa6 octahedra that share corners with six equivalent OLa6 octahedra and faces with eight equivalent AlLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3TlC by Materials Project

Gd3TlC 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 Tl and two equivalent C atoms. All Gd–Tl bond lengths are 3.53 Å. Both Gd–C bond lengths are 2.50 Å. Tl is bonded to twelve equivalent Gd atoms to form TlGd12 cuboctahedra that share corners with twelve equivalent TlGd12 cuboctahedra, faces with six equivalent TlGd12 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 TlGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYF2 by Materials Project

LiYF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two LiYF2 frameworks. Li is bonded in a linear geometry to two equivalent F atoms. Both Li–F bond lengths are 1.90 Å. Y is bonded in a distorted rectangular see-saw-like geometry to four equivalent F atoms. All Y–F bond lengths are 2.37 Å. F is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe3N by Materials Project

GaFe3N 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 Ga and two equivalent N atoms. All Fe–Ga bond lengths are 2.64 Å. Both Fe–N bond lengths are 1.86 Å. Ga is bonded to twelve equivalent Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent GaFe12 cuboctahedra, faces with six equivalent GaFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent GaFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlFe3N by Materials Project

AlFe3N 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 N atoms. All Fe–Al bond lengths are 2.63 Å. Both Fe–N bond lengths are 1.86 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 NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3AlC by Materials Project

Yb3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Yb–Al bond lengths are 3.56 Å. Both Yb–C bond lengths are 2.52 Å. Al is bonded to twelve equivalent Yb atoms to form AlYb12 cuboctahedra that share corners with twelve equivalent AlYb12 cuboctahedra, faces with six equivalent AlYb12 cuboctahedra, and faces with eight equivalent CYb6 octahedra. C is bonded to six equivalent Yb atoms to form CYb6 octahedra that share corners with six equivalent CYb6 octahedra and faces with eight equivalent AlYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3SnN by Materials Project

Sm3SnN 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 Sn and two equivalent N atoms. All Sm–Sn bond lengths are 3.49 Å. Both Sm–N bond lengths are 2.47 Å. Sn is bonded to twelve equivalent Sm atoms to form SnSm12 cuboctahedra that share corners with twelve equivalent SnSm12 cuboctahedra, faces with six equivalent SnSm12 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 SnSm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIO2 by Materials Project

RbO2I crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of two RbO2I frameworks. Rb is bonded in a linear geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.77 Å. O is bonded in a 3-coordinate geometry to one Rb, one O, and one I atom. The O–O bond length is 1.46 Å. The O–I bond length is 2.23 Å. I is bonded in a linear geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNi3C by Materials Project

CdCNi3 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 Cd and two equivalent C atoms. All Ni–Cd bond lengths are 2.73 Å. Both Ni–C bond lengths are 1.93 Å. Cd is bonded to twelve equivalent Ni atoms to form CdNi12 cuboctahedra that share corners with twelve equivalent CdNi12 cuboctahedra, faces with six equivalent CdNi12 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 CdNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3AlN by Materials Project

Mn3AlN 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 Al and two equivalent N atoms. All Mn–Al bond lengths are 2.67 Å. Both Mn–N bond lengths are 1.88 Å. Al is bonded to twelve equivalent Mn atoms to form AlMn12 cuboctahedra that share corners with twelve equivalent AlMn12 cuboctahedra, faces with six equivalent AlMn12 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 AlMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3GaC by Materials Project

Lu3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Lu–Ga bond lengths are 3.34 Å. Both Lu–C bond lengths are 2.36 Å. Ga is bonded to twelve equivalent Lu atoms to form GaLu12 cuboctahedra that share corners with twelve equivalent GaLu12 cuboctahedra, faces with six equivalent GaLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent GaLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3SnN by Materials Project

Pr3SnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Pr–Sn bond lengths are 3.58 Å. Both Pr–N bond lengths are 2.53 Å. Sn is bonded to twelve equivalent Pr atoms to form SnPr12 cuboctahedra that share corners with twelve equivalent SnPr12 cuboctahedra, faces with six equivalent SnPr12 cuboctahedra, and faces with eight equivalent NPr6 octahedra. N is bonded to six equivalent Pr atoms to form NPr6 octahedra that share corners with six equivalent NPr6 octahedra and faces with eight equivalent SnPr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeSb by Materials Project

GeSb is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ge3+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ge–Sb bond lengths are 2.93 Å. Sb3- is bonded to two equivalent Ge3+ and four equivalent Sb3- atoms to form a mixture of edge and corner-sharing SbGe2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗