Materials Data on Mn23As16 by Materials Project

Abstract

Mn23As16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with seven 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 51–55°. There are a spread of Mn–As bond distances ranging from 2.43–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with three MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–As bond distances ranging from 2.41–2.45 Å. In the third Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven 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 50–54°. There are a spread of Mn–As bond distances ranging from 2.40–2.47 Å. In the fourth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with seven 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 52–54°. There are a spread of Mn–As bond distances ranging from 2.40–2.48 Å. In the fifth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Mn–As bond distances ranging from 2.45–2.60 Å. In the sixth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mn–As bond distances ranging from 2.44–2.60 Å. In the seventh Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Mn–As bond distances ranging from 2.52–2.69 Å. In the eighth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 trigonal bipyramids that share corners with three MnAs6 octahedra, corners with seven MnAs5 square pyramids, a cornercorner with one MnAs4 tetrahedra, corners with three MnAs5 trigonal bipyramids, edges with two MnAs6 octahedra, edges with three MnAs5 square pyramids, edges with two MnAs4 tetrahedra, and edges with two MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Mn–As bond distances ranging from 2.53–2.69 Å. In the ninth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form 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 MnAs6 octahedra, edges with two MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–As bond distances ranging from 2.46–2.52 Å. In the tenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form 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 MnAs6 octahedra, edges with two MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, and edges with four MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Mn–As bond distances ranging from 2.47–2.53 Å. In the eleventh Mn2+ site, Mn2+ is bonded to five As+2.88- 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 MnAs6 octahedra, edges with two MnAs5 square pyramids, edges with two 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 2.48–2.57 Å. In the twelfth Mn2+ site, Mn2+ is bonded to five As+2.88- 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 MnAs6 octahedra, edges with two MnAs5 square pyramids, edges with two 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 thirteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with two equivalent MnAs4 tetrahedra, corners with six MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with two MnAs4 tetrahedra, edges with four MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.49–2.62 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with four MnAs4 tetrahedra, corners with six MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, edges with four MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.49–2.57 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–As bond distances ranging from 2.45–2.57 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, an edgeedge with one MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–As bond distances ranging from 2.45–2.59 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with two MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–As bond distances ranging from 2.43–2.54 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to five As+2.88- atoms to form distorted MnAs5 square pyramids that share corners with four MnAs6 octahedra, a cornercorner with one MnAs4 tetrahedra, corners with eight MnAs5 trigonal bipyramids, edges with four MnAs5 square pyramids, edges with two MnAs4 tetrahedra, edges with two MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Mn–As bond distances ranging from 2.40–2.54 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with four MnAs4 tetrahedra, corners with four MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.50–2.59 Å. In the twentieth Mn2+ site, Mn2+ is bonded to six As+2.88- atoms to form MnAs6 octahedra that share corners with eight MnAs5 square pyramids, corners with five MnAs4 tetrahedra, corners with four MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with six MnAs5 trigonal bipyramids, and faces with two MnAs5 square pyramids. There are a spread of Mn–As bond distances ranging from 2.48–2.58 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three MnAs5 square pyramids, 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 20–50°. There are a spread of Mn–As bond distances ranging from 2.35–2.46 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three 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 23–51°. There are a spread of Mn–As bond distances ranging from 2.40–2.45 Å. In the twenty-third Mn2+ site, Mn2+ is bonded to four As+2.88- atoms to form distorted MnAs4 tetrahedra that share corners with five MnAs6 octahedra, corners with three 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 21–51°. There are a spread of Mn–As bond distances ranging from 2.39–2.45 Å. There are sixteen inequivalent As+2.88- sites. In the first As+2.88- site, As+2.88- is bonded in