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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnAu2 by Materials Project

Au2Mn is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn2+ is bonded in a distorted q6 geometry to ten equivalent Au1- atoms. There are eight shorter (2.79 Å) and two longer (3.02 Å) Mn–Au bond lengths. Au1- is bonded in a 10-coordinate geometry to five equivalent Mn2+ and five equivalent Au1- atoms. There are one shorter (2.84 Å) and four longer (2.89 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu4 by Materials Project

Au4Mn crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to twelve equivalent Au+0.50- atoms to form a mixture of face and edge-sharing MnAu12 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Mn–Au bond lengths. Au+0.50- is bonded to three equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing AuMn3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu by Materials Project

MnAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mn–Au bond lengths are 2.79 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu by Materials Project

MnAu is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mn–Au bond lengths are 2.80 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Au by Materials Project

Mn2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Mn2Au sheets oriented in the (0, 0, 1) direction. Mn is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.82 Å. Au is bonded to eight equivalent Mn atoms to form a mixture of distorted edge and face-sharing AuMn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Au5 by Materials Project

Au5Mn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn+2.50+ is bonded in a distorted q6 geometry to eleven Au1- atoms. There are a spread of Mn–Au bond distances ranging from 2.84–2.97 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted square co-planar geometry to four equivalent Mn+2.50+ atoms. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to five equivalent Mn+2.50+ atoms. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9Au31 by Materials Project

Mn9Au31 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form a mixture of edge, face, and corner-sharing MnAu12 cuboctahedra. There are a spread of Mn–Au bond distances ranging from 2.84–2.90 Å. In the second Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form MnAu12 cuboctahedra that share corners with five equivalent MnAu12 cuboctahedra, edges with two equivalent AuMn4Au8 cuboctahedra, edges with six equivalent MnAu12 cuboctahedra, a faceface with one AuMn4Au8 cuboctahedra, and faces with four equivalent MnAu12 cuboctahedra. There are a spread of Mn–Au bond distances ranging from 2.81–2.93 Å. In the third Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form a mixture of edge and face-sharing MnAu12 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.91 Å) Mn–Au bond lengths. There are nine inequivalent Au+0.58- sites. In the first Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the second Au+0.58- site, Au+0.58- is bonded in a distorted square co-planar geometry to four equivalent Mn2+ atoms. In the third Au+0.58- site, Au+0.58- is bonded to four equivalent Mn2+ and eight equivalent Au+0.58- atoms to form distorted AuMn4Au8 cuboctahedra that share corners with twelve AuMn3 cuboctahedra, edges with four equivalent AuMn4 cuboctahedra, edges with eight equivalent MnAu12 cuboctahedra, faces with two equivalent AuMn4Au8 cuboctahedra, and faces with four equivalent MnAu12 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the fourth Au+0.58- site, Au+0.58- is bonded to three Mn2+ atoms to form distorted AuMn3 cuboctahedra that share corners with nine AuMn4Au8 cuboctahedra and edges with three AuMn4 cuboctahedra. In the fifth Au+0.58- site, Au+0.58- is bonded to four Mn2+ atoms to form distorted AuMn4 cuboctahedra that share corners with twelve AuMn3 cuboctahedra and edges with four AuMn4Au8 cuboctahedra. In the sixth Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the seventh Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the eighth Au+0.58- site, Au+0.58- is bonded to four Mn2+ atoms to form distorted AuMn4 cuboctahedra that share corners with ten AuMn4Au8 cuboctahedra and edges with five AuMn3 cuboctahedra. In the ninth Au+0.58- site, Au+0.58- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mn2+ and two equivalent Au+0.58- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Au by Materials Project

Mn3Au crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to one Mn and four equivalent Au atoms. The Mn–Mn bond length is 2.99 Å. All Mn–Au bond lengths are 2.76 Å. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Mn and two equivalent Au atoms. Both Mn–Mn bond lengths are 2.69 Å. Both Mn–Au bond lengths are 2.69 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.73 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and four equivalent Au atoms. All Mn–Au bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu4 by Materials Project

Au4Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms. All Mn–Au bond lengths are 2.72 Å. There are two inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Mn2+ and three equivalent Au+0.50- atoms. All Au–Au bond lengths are 2.96 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of face, edge, and corner-sharing AuAu12 cuboctahedra. There are three shorter (2.96 Å) and six longer (3.00 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu3 by Materials Project

Au3Mn is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn3+ is bonded to twelve Au1- atoms to form a mixture of corner and face-sharing MnAu12 cuboctahedra. There are four shorter (2.88 Å) and eight longer (2.89 Å) Mn–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted square co-planar geometry to four equivalent Mn3+ atoms. In the second Au1- site, Au1- is bonded in a distorted square co-planar geometry to four equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu3 by Materials Project

Au3Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn3+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. All Mn–Au bond lengths are 2.69 Å. There are five inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Mn3+ and three equivalent Au1- atoms. All Au–Au bond lengths are 2.94 Å. In the second Au1- site, Au1- is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. All Au–Au bond lengths are 3.05 Å. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Mn3+ and three equivalent Au1- atoms. All Au–Mn bond lengths are 2.69 Å. All Au–Au bond lengths are 2.94 Å. In the fourth Au1- site, Au1- is bonded to sixteen Au1- atoms to form a mixture of edge, corner, and face-sharing AuAu16 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.94–6.10 Å. In the fifth Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Mn3+ and three equivalent Au1- atoms. All Au–Mn bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAu3 by Materials Project

Au3Mn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to twelve equivalent Au1- atoms to form a mixture of face and corner-sharing MnAu12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.92 Å) Mn–Au bond lengths. Au1- is bonded in a distorted see-saw-like geometry to four equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗