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DOE OSTI2020

Materials Data on Hf9V4S by Materials Project

Hf9V4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted single-bond geometry to four V and one S atom. There are a spread of Hf–V bond distances ranging from 2.86–3.03 Å. The Hf–S bond length is 2.64 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent V and one S atom. Both Hf–V bond lengths are 2.92 Å. The Hf–S bond length is 3.13 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Hf and six equivalent V atoms to form face-sharing VHf6V6 cuboctahedra. All V–V bond lengths are 2.64 Å. In the second V site, V is bonded to eight Hf and four V atoms to form distorted VHf8V4 cuboctahedra that share corners with four equivalent VHf8V4 cuboctahedra and faces with eight VHf6V6 cuboctahedra. Both V–V bond lengths are 2.75 Å. S is bonded in a 6-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf5Si4 by Materials Project

Hf5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.61–2.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hf9BMo4 by Materials Project

BHf9Mo4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one B atom. There are a spread of Hf–Mo bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Hf–Mo bond lengths are 2.86 Å. The Hf–B bond length is 3.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3P2 by Materials Project

Hf3P2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–3.08 Å. In the second Hf site, Hf is bonded to five P atoms to form edge-sharing HfP5 square pyramids. There are a spread of Hf–P bond distances ranging from 2.61–2.66 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded to seven Hf atoms to form a mixture of distorted edge and corner-sharing PHf7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3N2O3 by Materials Project

Hf3N2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.07 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.05–2.24 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are two shorter (2.10 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.31 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are one shorter (2.04 Å) and two longer (2.14 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.39 Å. In the fourth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. Both Hf–N bond lengths are 2.15 Å. There are a spread of Hf–O bond distances ranging from 2.10–2.12 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are two shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.42 Å. In the sixth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are one shorter (2.04 Å) and one longer (2.22 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.25 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, and edges with two equivalent NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 trigonal pyramid, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms.

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Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form distorted HfN4O2 octahedra that share corners with two equivalent HfN2O4 octahedra and edges with three HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Hf–N bond distances ranging from 2.06–2.13 Å. Both Hf–O bond lengths are 2.49 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.40 Å. There are two shorter (2.18 Å) and one longer (2.43 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.09–2.41 Å. The Hf–O bond length is 2.71 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.13–2.30 Å. There are one shorter (2.19 Å) and one longer (2.67 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.12–2.39 Å. There are one shorter (2.20 Å) and one longer (2.33 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.06 Å) and one longer (2.16 Å) Hf–N bond lengths. There are two shorter (2.05 Å) and two longer (2.27 Å) Hf–O bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two equivalent NHf4 trigonal pyramids, and edges with two equivalent OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Hf4+ atoms.

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Materials Data on Hf3N2O3 by Materials Project

Hf3N2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are one shorter (2.12 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.08–2.22 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Hf–N bond distances ranging from 2.11–2.25 Å. There are one shorter (2.08 Å) and one longer (2.18 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are one shorter (2.12 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.13 Å. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are one shorter (2.11 Å) and two longer (2.16 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.29 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are two shorter (2.12 Å) and one longer (2.16 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.32 Å. In the sixth Hf4+ site, Hf4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. Both Hf–N bond lengths are 2.13 Å. There are a spread of Hf–O bond distances ranging from 2.00–2.27 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, corners with two NHf4 trigonal pyramids, and edges with two equivalent OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with three NHf4 trigonal pyramids, edges with two equivalent NHf4 trigonal pyramids, and edges with two equivalent OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 trigonal pyramid, corners with two equivalent OHf4 trigonal pyramids, edges with two equivalent NHf4 tetrahedra, and edges with two equivalent NHf4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Si3Ni2 by Materials Project

Hf3Ni2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to four equivalent Ni and five Si atoms. All Hf–Ni bond lengths are 2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.91 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Ni and six Si atoms. There are a spread of Hf–Ni bond distances ranging from 2.84–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. Ni is bonded in a 10-coordinate geometry to six Hf and four Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Hf, three equivalent Ni, and one Si atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Hf9AsW4 by Materials Project

Hf9W4As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four W and one As atom. There are a spread of Hf–W bond distances ranging from 2.88–3.11 Å. The Hf–As bond length is 2.74 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one As atom. Both Hf–W bond lengths are 2.92 Å. The Hf–As bond length is 3.12 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.74 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. Both W–W bond lengths are 2.87 Å. As is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3Bi by Materials Project

Hf3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Bi atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with twelve equivalent HfHf8Bi4 cuboctahedra, edges with eight equivalent HfHf8Bi4 cuboctahedra, edges with eight equivalent BiHf12 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with ten equivalent HfHf8Bi4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.24 Å) Hf–Hf bond lengths. All Hf–Bi bond lengths are 3.24 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Bi atoms. All Hf–Bi bond lengths are 3.11 Å. Bi is bonded to twelve Hf atoms to form BiHf12 cuboctahedra that share corners with four equivalent BiHf12 cuboctahedra, edges with eight equivalent BiHf12 cuboctahedra, edges with sixteen equivalent HfHf8Bi4 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with eight equivalent HfHf8Bi4 cuboctahedra.

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Materials Data on Hf3C by Materials Project

Hf3C is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent C atoms to form distorted HfHf8C4 cuboctahedra that share corners with twelve equivalent HfHf8C4 cuboctahedra, edges with eight equivalent HfHf8C4 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with ten equivalent HfHf8C4 cuboctahedra. There are four shorter (2.78 Å) and four longer (3.01 Å) Hf–Hf bond lengths. All Hf–C bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent C atoms. All Hf–C bond lengths are 2.78 Å. C is bonded to twelve Hf atoms to form CHf12 cuboctahedra that share corners with four equivalent CHf12 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, edges with sixteen equivalent HfHf8C4 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with eight equivalent HfHf8C4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9Mo4As by Materials Project

Hf9Mo4As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Mo and one As atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.12 Å. The Hf–As bond length is 2.74 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one As atom. Both Hf–Mo bond lengths are 2.92 Å. The Hf–As bond length is 3.10 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.87 Å. As is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3Ge by Materials Project

Hf3Ge is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Ge atoms to form distorted HfHf8Ge4 cuboctahedra that share corners with twelve equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with ten equivalent HfHf8Ge4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.12 Å) Hf–Hf bond lengths. All Hf–Ge bond lengths are 3.12 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Ge atoms. All Hf–Ge bond lengths are 2.96 Å. Ge is bonded to twelve Hf atoms to form GeHf12 cuboctahedra that share corners with four equivalent GeHf12 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ge4 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with eight equivalent HfHf8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Hf9SiMo4 by Materials Project

Hf9Mo4Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 2.89–3.13 Å. The Hf–Si bond length is 2.71 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.91 Å. The Hf–Si bond length is 3.05 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.74 Å) and two longer (2.86 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3N2 by Materials Project

Hf3N2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Hf3N2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.26 Å. In the second Hf site, Hf is bonded to six N atoms to form distorted edge-sharing HfN6 pentagonal pyramids. There are three shorter (2.28 Å) and three longer (2.32 Å) Hf–N bond lengths. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.24 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9B2Mo3 by Materials Project

Hf9Mo3B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to three equivalent Mo and two B atoms. There are one shorter (2.90 Å) and two longer (3.02 Å) Hf–Mo bond lengths. There are one shorter (2.53 Å) and one longer (2.96 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Hf–Mo bond lengths are 2.84 Å. The Hf–B bond length is 3.02 Å. Mo is bonded in a 12-coordinate geometry to eight Hf, two equivalent Mo, and two equivalent B atoms. Both Mo–Mo bond lengths are 2.72 Å. Both Mo–B bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing BHf6Mo6 cuboctahedra. In the second B site, B is bonded in a 6-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9W4O3 by Materials Project

Hf9W4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Hf–W bond lengths are 2.89 Å. Both Hf–O bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Hf–W bond distances ranging from 3.03–3.14 Å. Both Hf–O bond lengths are 2.33 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.70 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form WHf6W6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with two equivalent WHf6W6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with six equivalent OHf6 octahedra and edges with two equivalent WHf6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9BW4 by Materials Project

Hf9W4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.87 Å. The Hf–B bond length is 3.06 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four W and one B atom. There are a spread of Hf–W bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.55 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.70 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. Both W–W bond lengths are 2.87 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.

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