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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaY3(MnSi)4 by Materials Project

LaY3(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.84 Å. All La–Mn bond lengths are 3.24 Å. There are four shorter (3.04 Å) and one longer (3.51 Å) La–Si bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.07 Å. There are four shorter (2.94 Å) and one longer (3.35 Å) Y–Si bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.03 Å. All Y–Si bond lengths are 2.94 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.05 Å. There are four shorter (2.94 Å) and one longer (3.36 Å) Y–Si bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent La, two equivalent Y, and four Si atoms to form a mixture of distorted edge and face-sharing MnLa2Y2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to four Y and four Si atoms to form a mixture of distorted edge and face-sharing MnY4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY(MnSi)4 by Materials Project

LaY(MnSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.12 Å. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.06 Å. Mn+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY(MnSi)2 by Materials Project

LaY(MnSi)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.88 Å. All La–Mn bond lengths are 3.01 Å. There are four shorter (3.13 Å) and one longer (3.39 Å) La–Si bond lengths. Y is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Mn, and six Si atoms. All Y–Mn bond lengths are 2.88 Å. There are a spread of Y–Si bond distances ranging from 3.07–3.56 Å. Mn is bonded in a 4-coordinate geometry to two equivalent La, two equivalent Y, and four Si atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent La, two equivalent Y, and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Y(MnSi)4 by Materials Project

La3Y(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La3Y(MnSi)4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.88 Å. All La–Mn bond lengths are 3.23 Å. There are four shorter (3.06 Å) and one longer (3.52 Å) La–Si bond lengths. In the third La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.02 Å. All Y–Si bond lengths are 2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Y and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnY2Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to two equivalent La and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnLa2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗