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DOE OSTI2020

Materials Data on Al(IO3)3 by Materials Project

Al(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(Ni3B2)4 by Materials Project

Ni12AlB8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are eleven inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four B3- atoms. All Ni–B bond lengths are 2.01 Å. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.24 Å. In the third Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.26 Å. In the fourth Ni+1.75+ site, Ni+1.75+ is bonded in a distorted square co-planar geometry to four B3- atoms. There are two shorter (2.07 Å) and two longer (2.27 Å) Ni–B bond lengths. In the fifth Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.28 Å. In the sixth Ni+1.75+ site, Ni+1.75+ is bonded to five B3- atoms to form distorted NiB5 trigonal bipyramids that share corners with two equivalent NiB5 trigonal bipyramids, an edgeedge with one NiB7 hexagonal pyramid, and a faceface with one NiB7 hexagonal pyramid. There are a spread of Ni–B bond distances ranging from 2.03–2.18 Å. In the seventh Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.25 Å. In the eighth Ni+1.75+ site, Ni+1.75+ is bonded to seven B3- atoms to form distorted NiB7 hexagonal pyramids that share an edgeedge with one NiB5 trigonal bipyramid, faces with two equivalent NiB7 hexagonal pyramids, and a faceface with one NiB5 trigonal bipyramid. There are a spread of Ni–B bond distances ranging from 2.04–2.37 Å. In the ninth Ni+1.75+ site, Ni+1.75+ is bonded in a distorted pentagonal planar geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.20 Å. In the tenth Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.28 Å. In the eleventh Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.21 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a linear geometry to two equivalent B3- atoms. Both Al–B bond lengths are 2.40 Å. In the second Al3+ site, Al3+ is bonded in a single-bond geometry to one B3- atom. The Al–B bond length is 2.52 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.75+, one Al3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. The B–B bond length is 1.80 Å. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. The B–B bond length is 1.77 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. The B–B bond length is 1.79 Å. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.75+, one Al3+, and two B3- atoms. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to nine Ni+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(BiO3)3 by Materials Project

Al(BiO3)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Al–O bond distances ranging from 1.80–1.97 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.67 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.66 Å) Bi–O bond lengths. In the third Bi5+ site, Bi5+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing BiO12 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.69 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CuSe2)3 by Materials Project

Al(CuSe2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se1- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra and corners with four CuSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.39 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se1- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.39 Å. Al3+ is bonded to four equivalent Se1- atoms to form AlSe4 tetrahedra that share corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.41 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two equivalent Cu1+ atoms. In the second Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(MoS2)12 by Materials Project

Al(MoS2)12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.55 Å. In the fifth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the sixth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the seventh Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the eighth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the ninth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. All Al–S bond lengths are 2.26 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the twelfth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fifteenth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+3.75+ and one Al3+ atom. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CuS2)3 by Materials Project

Al(CuS2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra and corners with four CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.26 Å) Cu–S bond lengths. In the second Cu3+ site, Cu3+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.25 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with eight CuS4 tetrahedra. All Al–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SnO2)2 by Materials Project

Al(SnO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.76 Å) and three longer (1.86 Å) Al–O bond length. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+ and three Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(WO2)2 by Materials Project

Al(WO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six WO6 octahedra. There are four shorter (2.24 Å) and two longer (2.34 Å) W–O bond lengths. In the second W+2.50+ site, W+2.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent WO6 octahedra. All W–O bond lengths are 2.19 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is one shorter (1.79 Å) and three longer (1.80 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent W+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SnO2)2 by Materials Project

Al(SnO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded in a square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.85 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.22 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(PO3)3 by Materials Project

Al(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded to two equivalent Al3+ and two H1+ atoms to form distorted corner-sharing OAl2H2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(CuN)3 by Materials Project

Al(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.04 Å. Al3+ is bonded to six equivalent N3- atoms to form corner-sharing AlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–N bond lengths are 2.04 Å. N3- is bonded to four equivalent Cu2+ and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing NAl2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(Bi3O5)4 by Materials Project

Al(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Al–O bond lengths are 1.80 Å. Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(VS2)4 by Materials Project

Al(VS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. V+3.25+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six equivalent VS6 octahedra. There are three shorter (2.30 Å) and three longer (2.55 Å) V–S bond lengths. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Al–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent V+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlV3 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(Ag3Se2)3 by Materials Project

Al(Ag3Se2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.74–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.77 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–3.37 Å. Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.38 Å) and three longer (2.41 Å) Al–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to nine Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ag1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(BiO2)2 by Materials Project

Al(BiO2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Al3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.87 Å. Bi+2.50+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.70 Å. O2- is bonded in a 4-coordinate geometry to one Al3+ and three equivalent Bi+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

2 kV Al 0.64 Ga 0.36 N-channel high electron mobility transistors with passivation and field plates

Abstract High voltage (∼2 kV) Al 0.64 Ga 0.36 N-channel high electron mobility transistors were fabricated with an on-resistance of ∼75 Ω. mm (∼21 mΩ. cm 2 ). Two field plates of variable dimensions were utilized to optimize the breakdown voltage. The breakdown voltage reached >3 kV (tool limit) before passivation however it reduced to ∼2 kV after Si 3 N 4 surface passivation and field plate deposition. The breakdown voltage and on-resistance demonstrated a strong linear correlation in a scattered plot of ∼50 measured transistors. The fabricated transistors were electrically characterized and benchmarked against the state-of-the-art high-voltage (> 1 kV) Al-rich (>40%) AlGaN-channel transistors in breakdown voltage and on-resistance, indicating significant progress.

Alam, Md Tahmidul (ORCID:000900086556839X)↗