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DOE OSTI2020

Materials Data on BaHfMg2 by Materials Project

BaMg2Hf crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to ten Mg and four equivalent Hf atoms. There are four shorter (3.35 Å) and six longer (3.87 Å) Ba–Mg bond lengths. All Ba–Hf bond lengths are 3.35 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent Ba, four equivalent Mg, and four equivalent Hf atoms. All Mg–Mg bond lengths are 3.35 Å. All Mg–Hf bond lengths are 3.35 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Mg atoms. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBe2Bi by Materials Project

Be2HfBi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Hf atoms to form corner-sharing BeHf4 tetrahedra. All Be–Hf bond lengths are 2.90 Å. In the second Be site, Be is bonded to four equivalent Bi atoms to form corner-sharing BeBi4 tetrahedra. All Be–Bi bond lengths are 2.90 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Bi atoms. All Hf–Bi bond lengths are 2.90 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHfZn by Materials Project

CaHfZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to four equivalent Hf and six equivalent Zn atoms. All Ca–Hf bond lengths are 2.95 Å. All Ca–Zn bond lengths are 3.41 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Zn atoms. All Hf–Zn bond lengths are 2.95 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNiSn by Materials Project

HfNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Hf–Ni bond lengths are 2.78 Å. All Hf–Sn bond lengths are 2.78 Å. Ni is bonded to four equivalent Hf atoms to form NiHf4 tetrahedra that share corners with four equivalent SnHf4 tetrahedra, corners with twelve equivalent NiHf4 tetrahedra, and edges with six equivalent SnHf4 tetrahedra. Sn is bonded to four equivalent Hf atoms to form SnHf4 tetrahedra that share corners with four equivalent NiHf4 tetrahedra, corners with twelve equivalent SnHf4 tetrahedra, and edges with six equivalent NiHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHf2Pb by Materials Project

YHf2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Hf and six equivalent Pb atoms. All Y–Hf bond lengths are 3.21 Å. All Y–Pb bond lengths are 3.71 Å. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Hf–Pb bond lengths are 3.21 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Y and eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfInNi2 by Materials Project

HfNi2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ni and six equivalent In atoms. All Hf–Ni bond lengths are 2.68 Å. All Hf–In bond lengths are 3.10 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Hf and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ni2Sn by Materials Project

Hf2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.68 Å) and four longer (2.69 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.13 Å. Ni is bonded in a 6-coordinate geometry to six equivalent Hf, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–Sn bond lengths are 2.79 Å. Sn is bonded to eight equivalent Hf and four equivalent Ni atoms to form a mixture of face and corner-sharing SnHf8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Nb3Ge4 by Materials Project

Hf2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.98 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.76 Å. In the second Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Ge bond distances ranging from 2.65–2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Hf, four Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Hf, six Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2FeTc by Materials Project

Hf2TcFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Fe atoms. All Hf–Tc bond lengths are 2.78 Å. All Hf–Fe bond lengths are 2.78 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. Both Hf–O bond lengths are 2.08 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. There are a spread of Hf–N bond distances ranging from 2.19–2.23 Å. Both Hf–O bond lengths are 2.10 Å. In the third Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.08 Å) and two longer (2.09 Å) Hf–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCo3B2 by Materials Project

HfCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Hf–Co bond lengths are 2.85 Å. All Hf–B bond lengths are 2.78 Å. Co is bonded in a distorted square co-planar geometry to four equivalent Hf and four equivalent B atoms. All Co–B bond lengths are 2.07 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiS by Materials Project

HfSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Si and five equivalent S atoms. All Hf–Si bond lengths are 2.79 Å. There are four shorter (2.65 Å) and one longer (2.84 Å) Hf–S bond lengths. Si is bonded to four equivalent Hf and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing SiHf4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.50 Å. S is bonded in a 5-coordinate geometry to five equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGeSe by Materials Project

HfGeSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Se atoms. All Hf–Ge bond lengths are 2.85 Å. There are four shorter (2.81 Å) and one longer (2.96 Å) Hf–Se bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.63 Å. Se is bonded in a 5-coordinate geometry to five equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGeS by Materials Project

HfGeS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent S atoms. All Hf–Ge bond lengths are 2.85 Å. There are four shorter (2.71 Å) and one longer (2.75 Å) Hf–S bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. S is bonded to five equivalent Hf atoms to form a mixture of distorted edge and corner-sharing SHf5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHf2Re by Materials Project

LiHf2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Hf and six equivalent Re atoms. All Li–Hf bond lengths are 2.84 Å. All Li–Re bond lengths are 3.28 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Re atoms. All Hf–Re bond lengths are 2.84 Å. Re is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2ReIr by Materials Project

Hf2ReIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Ir atoms. All Hf–Re bond lengths are 2.83 Å. All Hf–Ir bond lengths are 2.83 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHf2Os by Materials Project

LiHf2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Hf and six equivalent Os atoms. All Li–Hf bond lengths are 2.83 Å. All Li–Os bond lengths are 3.27 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Os atoms. All Hf–Os bond lengths are 2.83 Å. Os is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2MoIr by Materials Project

Hf2MoIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Ir atoms. All Hf–Mo bond lengths are 2.84 Å. All Hf–Ir bond lengths are 2.84 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗