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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg2Au by Materials Project

Mg2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.75–3.29 Å. In the second Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are a spread of Mg–Au bond distances ranging from 2.74–2.77 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.05 Å. In the fourth Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are a spread of Mg–Au bond distances ranging from 2.76–2.81 Å. In the fifth Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.75 Å) Mg–Au bond lengths. In the sixth Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are a spread of Mg–Au bond distances ranging from 2.74–2.84 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.84–3.04 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.84–3.12 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.16 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.85–3.03 Å. In the eleventh Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Mg–Au bond lengths. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.87–3.15 Å. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the fourth Au site, Au is bonded in a 10-coordinate geometry to ten Mg atoms. In the fifth Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Au by Materials Project

Mg3Au crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Mg3Au sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Au atoms. All Mg–Au bond lengths are 3.08 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.68 Å. Au is bonded in a 3-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Au by Materials Project

Mg3Au crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are two shorter (2.85 Å) and one longer (3.02 Å) Mg–Au bond lengths. In the second Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.76 Å. Au is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Au by Materials Project

Mg3Au crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Au atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.23 Å. In the second Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.76 Å. In the fourth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Au atoms. There are one shorter (2.84 Å) and two longer (2.90 Å) Mg–Au bond lengths. Au is bonded in a 10-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg13Au41 by Materials Project

Mg13Au41 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner and face-sharing MgAu12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.93 Å) Mg–Au bond lengths. In the second Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the third Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. There are eight inequivalent Au+0.63- sites. In the first Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the third Au+0.63- site, Au+0.63- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the fourth Au+0.63- site, Au+0.63- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the fifth Au+0.63- site, Au+0.63- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms. In the sixth Au+0.63- site, Au+0.63- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms. In the seventh Au+0.63- site, Au+0.63- is bonded in a 12-coordinate geometry to three Mg2+ atoms. In the eighth Au+0.63- site, Au+0.63- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded in a 12-coordinate geometry to four Mg atoms. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu by Materials Project

AuMg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 2.86 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.98 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the fifth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–3.00 Å. In the sixth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the seventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the eighth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the ninth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.97 Å. In the tenth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.98 Å. In the eleventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the twelfth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. There are twenty-four inequivalent Au sites. In the first Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the seventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the ninth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the tenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eleventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twelfth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the thirteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fourteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fifteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the sixteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventeenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the nineteenth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twentieth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the twenty-first Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twenty-second Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the twenty-third Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twenty-fourth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Au atoms to form a mixture of corner and face-sharing MgAu12 cuboctahedra. All Mg–Au bond lengths are 2.93 Å. Au is bonded in a distorted see-saw-like geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu5 by Materials Project

MgAu5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg2+ is bonded to twelve Au+0.40- atoms to form a mixture of edge and face-sharing MgAu12 cuboctahedra. All Mg–Au bond lengths are 2.94 Å. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms. In the second Au+0.40- site, Au+0.40- is bonded in a distorted water-like geometry to two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Au13 by Materials Project

Mg3Au13 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.93–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form MgAu12 cuboctahedra that share corners with four equivalent AuAu12 cuboctahedra, corners with eight MgAu12 cuboctahedra, edges with four equivalent AuAu12 cuboctahedra, a faceface with one AuAu12 cuboctahedra, and faces with five MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.94 Å. In the third Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form MgAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, edges with four equivalent AuAu12 cuboctahedra, a faceface with one AuAu12 cuboctahedra, and faces with four equivalent MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. There are nine inequivalent Au+0.46- sites. In the first Au+0.46- site, Au+0.46- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second Au+0.46- site, Au+0.46- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and four Au+0.46- atoms. There are two shorter (2.97 Å) and two longer (3.00 Å) Au–Au bond lengths. In the third Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the fourth Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the fifth Au+0.46- site, Au+0.46- is bonded to twelve Au+0.46- atoms to form AuAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, a faceface with one MgAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra. There are four shorter (2.93 Å) and four longer (2.99 Å) Au–Au bond lengths. In the sixth Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the seventh Au+0.46- site, Au+0.46- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and four Au+0.46- atoms. Both Au–Au bond lengths are 2.95 Å. In the eighth Au+0.46- site, Au+0.46- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the ninth Au+0.46- site, Au+0.46- is bonded to twelve Au+0.46- atoms to form AuAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, a faceface with one MgAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu2 by Materials Project

Au2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a distorted q6 geometry to ten equivalent Au1- atoms. There are a spread of Mg–Au bond distances ranging from 2.85–3.00 Å. Au1- is bonded in a 12-coordinate geometry to five equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu2 by Materials Project

Au2Mg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to nine Au1- atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.03 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to five equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Au by Materials Project

Mg3Au is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.72 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Au atoms. There are one shorter (2.81 Å) and three longer (3.09 Å) Mg–Au bond lengths. Au is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu5 by Materials Project

MgAu5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg2+ is bonded to twelve Au+0.40- atoms to form a mixture of edge and corner-sharing MgAu12 cuboctahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Mg–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a distorted bent 150 degrees geometry to two equivalent Mg2+ atoms. In the second Au+0.40- site, Au+0.40- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu2 by Materials Project

Au2Mg is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a distorted q6 geometry to ten Au1- atoms. There are a spread of Mg–Au bond distances ranging from 2.87–2.94 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms. In the second Au1- site, Au1- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are four shorter (2.88 Å) and eight longer (2.96 Å) Mg–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a square co-planar geometry to four equivalent Mg atoms. In the second Au site, Au is bonded to four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Au atoms to form a mixture of face and corner-sharing MgAu12 cuboctahedra. All Mg–Au bond lengths are 2.93 Å. Au is bonded in a distorted square co-planar geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗