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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgAs4 by Materials Project

MgAs4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded to six As+0.50- atoms to form MgAs6 octahedra that share corners with four equivalent MgAs6 octahedra and corners with fourteen AsMgAs3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–As bond distances ranging from 2.75–2.97 Å. There are two inequivalent As+0.50- sites. In the first As+0.50- site, As+0.50- is bonded to one Mg2+ and three As+0.50- atoms to form distorted AsMgAs3 tetrahedra that share corners with five equivalent MgAs6 octahedra and corners with nine AsMgAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–78°. There are a spread of As–As bond distances ranging from 2.46–2.51 Å. In the second As+0.50- site, As+0.50- is bonded to two equivalent Mg2+ and two equivalent As+0.50- atoms to form distorted AsMg2As2 tetrahedra that share corners with two equivalent MgAs6 octahedra and corners with fourteen AsMgAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Zn3As4 by Materials Project

Mg3Zn3As4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with six MgAs4 tetrahedra, edges with three ZnAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and edges with two equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of Mg–As bond distances ranging from 2.60–2.74 Å. In the second Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with six MgAs4 tetrahedra, edges with three ZnAs6 octahedra, an edgeedge with one MgAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–58°. There are a spread of Mg–As bond distances ranging from 2.61–2.73 Å. In the third Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with two equivalent MgAs4 tetrahedra, corners with four equivalent ZnAs4 tetrahedra, edges with three ZnAs6 octahedra, and edges with three MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Mg–As bond distances ranging from 2.63–2.85 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with two equivalent ZnAs4 tetrahedra, corners with four equivalent MgAs4 tetrahedra, edges with three ZnAs6 octahedra, and edges with three MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Zn–As bond distances ranging from 2.54–2.73 Å. In the second Zn2+ site, Zn2+ is bonded to six As3- atoms to form distorted ZnAs6 octahedra that share corners with five equivalent ZnAs4 tetrahedra, corners with seven MgAs4 tetrahedra, edges with six ZnAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and edges with five MgAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.71–3.09 Å. In the third Zn2+ site, Zn2+ is bonded to six As3- atoms to form ZnAs6 octahedra that share a cornercorner with one ZnAs4 tetrahedra, corners with eleven MgAs4 tetrahedra, edges with six ZnAs6 octahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with four MgAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.67–2.97 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two Mg2+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three Mg2+ and four Zn2+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three Mg2+ and four Zn2+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to four Mg2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3As2 by Materials Project

Mg3As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–58°. There are three shorter (2.63 Å) and one longer (2.78 Å) Mg–As bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent As3- atoms to form MgAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent MgAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Mg–As bond lengths are 2.93 Å. As3- is bonded to seven Mg2+ atoms to form a mixture of distorted corner and edge-sharing AsMg7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(MgAs)2 by Materials Project

Ba(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ba–As bond lengths are 3.37 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°. All Mg–As bond lengths are 2.73 Å. As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(MgAs)2 by Materials Project

Ca(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.66 Å) and one longer (2.75 Å) Mg–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Mg4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(MgAs)2 by Materials Project

Eu(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent EuAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are three shorter (2.68 Å) and one longer (2.74 Å) Mg–As bond lengths. Eu2+ is bonded to six equivalent As3- atoms to form EuAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Eu–As bond lengths are 3.17 Å. As3- is bonded to four equivalent Mg2+ and three equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing AsEu3Mg4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2MnAs2 by Materials Project

Mg2MnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six As3- atoms to form MgAs6 octahedra that share corners with six equivalent MgAs4 tetrahedra, corners with six equivalent MnAs4 tetrahedra, edges with six equivalent MgAs6 octahedra, edges with three equivalent MgAs4 tetrahedra, and edges with three equivalent MnAs4 tetrahedra. There are three shorter (2.90 Å) and three longer (2.91 Å) Mg–As bond lengths. In the second Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.60 Å) and one longer (2.70 Å) Mg–As bond lengths. Mn2+ is bonded to four As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.59 Å) and one longer (2.70 Å) Mn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Mg2+ and three equivalent Mn2+ atoms to form distorted AsMg4Mn3 pentagonal bipyramids that share corners with three equivalent AsMg6Mn pentagonal bipyramids and edges with twelve AsMg4Mn3 pentagonal bipyramids. In the second As3- site, As3- is bonded to six Mg2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing AsMg6Mn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgAs by Materials Project

LiMgAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, and edges with six equivalent MgAs4 tetrahedra. All Li–As bond lengths are 2.69 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent MgAs4 tetrahedra, and edges with six equivalent LiAs4 tetrahedra. All Mg–As bond lengths are 2.69 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnAs2 by Materials Project

MgSnAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Mg–As bond lengths are 2.65 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent MgAs4 tetrahedra. All Sn–As bond lengths are 2.65 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form corner-sharing AsMg2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSiAs2 by Materials Project

MgSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Mg–As bond lengths are 2.64 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent MgAs4 tetrahedra. All Si–As bond lengths are 2.38 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing AsMg2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGeAs2 by Materials Project

MgGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Mg–As bond lengths are 2.64 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent MgAs4 tetrahedra. All Ge–As bond lengths are 2.48 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form corner-sharing AsMg2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3As2 by Materials Project

Mg3As2 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. There are a spread of Mg–As bond distances ranging from 2.63–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMgAs by Materials Project

NaMgAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are one shorter (3.00 Å) and four longer (3.31 Å) Na–As bond lengths. Mg2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. All Mg–As bond lengths are 2.71 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3As2 by Materials Project

Mg3As2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing MgAs4 tetrahedra. All Mg–As bond lengths are 2.69 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2As by Materials Project

Mg2As crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2As sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a water-like geometry to two equivalent As atoms. Both Mg–As bond lengths are 2.69 Å. In the second Mg site, Mg is bonded to four equivalent As atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.73 Å) Mg–As bond lengths. As is bonded to six Mg atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgAs by Materials Project

KMgAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are four shorter (3.48 Å) and one longer (3.54 Å) K–As bond lengths. Mg2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. All Mg–As bond lengths are 2.74 Å. As3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2As by Materials Project

Mg2As crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing MgAs4 trigonal pyramids. There are two shorter (2.69 Å) and two longer (2.88 Å) Mg–As bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent As atoms. All Mg–As bond lengths are 2.92 Å. As is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗