Materials Data on MnSi2Pd3 by Materials Project

Abstract

MnPd3Si2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.62–2.74 Å. In the third Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are one shorter (2.63 Å) and four longer (2.64 Å) Mn–Si bond lengths. There are nine inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.56–2.66 Å. In the second Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one PdSi5 trigonal bipyramid, corners with four equivalent MnSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.54–2.66 Å. In the third Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one MnSi5 trigonal bipyramid, corners with four equivalent PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.55–2.64 Å. In the fourth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are two shorter (2.44 Å) and two longer (2.46 Å) Pd–Si bond lengths. In the fifth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.41–2.48 Å. In the sixth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.43–2.47 Å. In the seventh Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.47 Å. In the eighth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.46 Å. In the ninth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are one shorter (2.43 Å) and three longer (2.46 Å) Pd–Si bond lengths. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to two Mn2+ and seven Pd2+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to one Mn2+ and eight Pd2+ atoms.