DOI: 10.17188/1744161
title: Materials Data on Dy5Sc5(Si5Ir2)4 by Materials Project

description: Dy5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.16–3.22 Å. In the second Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.15–3.23 Å. In the third Dy3+ site, Dy3+ is bonded to twelve Si+2.80- atoms to form distorted DySi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight ScSi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.86–3.25 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the third Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–3.00 Å. In the fourth Sc3+ site, Sc3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.14–3.21 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.45 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.36 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, four Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.34 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Dy3+, four Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, two Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. Both Si–Si bond lengths are 2.78 Å. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.