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DOE OSTI2020

Materials Data on MgBi2(IO)8 by Materials Project

Mg(O4I)2(Bi)2(I)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; twelve hydriodic acid molecules; and two Mg(O4I)2 clusters. In each Mg(O4I)2 cluster, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one I+0.50+ atom. The O–O bond length is 1.39 Å. The O–I bond length is 2.11 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one I+0.50+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one O2- atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. I+0.50+ is bonded in a distorted T-shaped geometry to three O2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Bi2Mg sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.20–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Bi2Mg ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.18–3.39 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Bi site, Bi is bonded in a 12-coordinate geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.39–3.48 Å. Bi is bonded to five equivalent Mg and seven equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing BiMg5Bi7 cuboctahedra. There are a spread of Bi–Bi bond distances ranging from 3.24–3.54 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2(PO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.13–3.55 Å. Bi is bonded in a 1-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Bi2Mg sheets oriented in the (1, 0, 0) direction. Mg is bonded in a distorted hexagonal planar geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.10–3.31 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Mg atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi2Mg sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.08–3.22 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Bi2Mg sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.32 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 10-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four Bi2Mg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a 4-coordinate geometry to four Bi atoms. There are two shorter (3.14 Å) and two longer (3.22 Å) Mg–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 12-coordinate geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgBi2 by Materials Project

Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi2Mg sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.13–3.32 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Mg atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗