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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnAs by Materials Project

MnAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Mn–As bond distances ranging from 2.36–2.59 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3As by Materials Project

Mn3As crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mn3As sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted L-shaped geometry to two equivalent As atoms. Both Mn–As bond lengths are 2.45 Å. In the second Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent As atoms. Both Mn–As bond lengths are 2.49 Å. In the third Mn site, Mn is bonded to five equivalent As atoms to form a mixture of distorted edge and corner-sharing MnAs5 square pyramids. There are one shorter (2.49 Å) and four longer (2.61 Å) Mn–As bond lengths. As is bonded in a 9-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5As4 by Materials Project

Mn5As4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five As+2.50- atoms to form MnAs5 square pyramids that share corners with six MnAs6 octahedra, corners with four equivalent MnAs5 square pyramids, corners with two equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Mn–As bond distances ranging from 2.44–2.49 Å. In the second Mn2+ site, Mn2+ is bonded to six As+2.50- atoms to form MnAs6 octahedra that share corners with six equivalent MnAs6 octahedra, corners with six MnAs5 square pyramids, corners with three equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with three equivalent MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, a faceface with one MnAs6 octahedra, and a faceface with one MnAs5 square pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–As bond distances ranging from 2.43–2.66 Å. In the third Mn2+ site, Mn2+ is bonded to six As+2.50- atoms to form MnAs6 octahedra that share corners with six equivalent MnAs6 octahedra, corners with six MnAs5 square pyramids, corners with five equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, a faceface with one MnAs6 octahedra, a faceface with one MnAs5 square pyramid, and a faceface with one MnAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–As bond distances ranging from 2.51–2.58 Å. In the fourth Mn2+ site, Mn2+ is bonded to five As+2.50- atoms to form MnAs5 trigonal bipyramids that share corners with eight MnAs6 octahedra, corners with three MnAs5 square pyramids, corners with two equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with four MnAs5 square pyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Mn–As bond distances ranging from 2.42–2.54 Å. In the fifth Mn2+ site, Mn2+ is bonded to five As+2.50- atoms to form MnAs5 square pyramids that share corners with six MnAs6 octahedra, corners with four equivalent MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three equivalent MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Mn–As bond distances ranging from 2.41–2.54 Å. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second As+2.50- site, As+2.50- is bonded to seven Mn2+ atoms to form distorted face-sharing AsMn7 pentagonal bipyramids. In the third As+2.50- site, As+2.50- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the fourth As+2.50- site, As+2.50- is bonded in a 7-coordinate geometry to seven Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3As2 by Materials Project

Mn3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five As3- atoms to form MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight equivalent MnAs5 square pyramids, edges with three equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, and edges with four equivalent MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mn–As bond distances ranging from 2.47–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to five As3- atoms to form MnAs5 square pyramids that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent MnAs5 trigonal bipyramids, edges with four equivalent MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–As bond distances ranging from 2.43–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with eight equivalent MnAs5 square pyramids, corners with four equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six equivalent MnAs5 trigonal bipyramids, and faces with two equivalent MnAs5 square pyramids. There are two shorter (2.49 Å) and four longer (2.61 Å) Mn–As bond lengths. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) Mn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Mn2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to seven Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3As2 by Materials Project

Mn3As2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with five equivalent MnAs4 tetrahedra, corners with five MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, edges with five MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.48–2.59 Å. In the second Mn2+ site, Mn2+ is bonded to five As3- atoms to form distorted MnAs5 trigonal bipyramids that share corners with three equivalent MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two equivalent MnAs4 tetrahedra, and edges with two equivalent MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of Mn–As bond distances ranging from 2.52–2.67 Å. In the third Mn2+ site, Mn2+ is bonded to five As3- atoms to form MnAs5 square pyramids that share corners with four equivalent MnAs6 octahedra, corners with three equivalent MnAs4 tetrahedra, corners with six MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–As bond distances ranging from 2.42–2.46 Å. In the fourth Mn2+ site, Mn2+ is bonded to five As3- atoms to form distorted MnAs5 trigonal bipyramids that share corners with two equivalent MnAs6 octahedra, corners with eight MnAs5 square pyramids, a cornercorner with one MnAs5 trigonal bipyramid, edges with three equivalent MnAs6 octahedra, edges with two MnAs5 square pyramids, edges with two equivalent MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–As bond distances ranging from 2.48–2.56 Å. In the fifth Mn2+ site, Mn2+ is bonded to five As3- atoms to form distorted MnAs5 square pyramids that share corners with four equivalent MnAs6 octahedra, corners with nine MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with two equivalent MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Mn–As bond distances ranging from 2.38–2.55 Å. In the sixth Mn2+ site, Mn2+ is bonded to four As3- atoms to form distorted MnAs4 tetrahedra that share corners with five equivalent MnAs6 octahedra, corners with three equivalent MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one MnAs5 trigonal bipyramid, an edgeedge with one MnAs6 octahedra, edges with three MnAs5 square pyramids, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Mn–As bond distances ranging from 2.39–2.47 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight Mn2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Mn2+ atoms. In the third As3- site, As3- is bonded to seven Mn2+ atoms to form distorted edge-sharing AsMn7 pentagonal bipyramids. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to seven Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAs by Materials Project

MnAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing MnAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–As bond lengths are 2.52 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2As by Materials Project

Mn2As crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (2.44 Å) and four longer (2.62 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent As atoms. All Mn–As bond lengths are 2.45 Å. As is bonded in a 9-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4As3 by Materials Project

Mn4As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with six equivalent MnAs5 square pyramids, corners with two equivalent MnAs5 trigonal bipyramids, edges with four equivalent MnAs6 octahedra, edges with three equivalent MnAs5 trigonal bipyramids, a faceface with one MnAs6 octahedra, and a faceface with one MnAs5 square pyramid. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–As bond distances ranging from 2.46–2.57 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five As3- atoms to form MnAs5 trigonal bipyramids that share corners with four MnAs6 octahedra, corners with six equivalent MnAs5 square pyramids, edges with three equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, and edges with four equivalent MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Mn–As bond distances ranging from 2.46–2.56 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five As3- atoms to form MnAs5 square pyramids that share corners with six equivalent MnAs6 octahedra, corners with six equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mn–As bond distances ranging from 2.46–2.49 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Mn–As bond lengths. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with eight equivalent MnAs6 octahedra, corners with four equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with four equivalent MnAs5 square pyramids, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.50 Å) and four longer (2.56 Å) Mn–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven Mn+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Mn+2.25+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Mn+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAs by Materials Project

MnAs is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn3+ is bonded to four equivalent As3- atoms to form corner-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.46 Å. As3- is bonded to four equivalent Mn3+ atoms to form corner-sharing AsMn4 tetrahedra.

36 MATERIALS SCIENCE↗