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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
KY2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.27–3.84 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.69–2.78 Å. In the second Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.69–2.76 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Y3+ atoms.
K3YCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.91 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.66 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.61–2.69 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom.
K2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.43 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms.