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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.70 Å. Y3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.74–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.39 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.69–2.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing ClBa3Y tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.29 Å. Y3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.66–3.07 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.45 Å. Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.65–2.72 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.93–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with two equivalent YCl6 pentagonal pyramids and edges with two equivalent YCl6 pentagonal pyramids. There are a spread of Ba–Cl bond distances ranging from 2.93–3.23 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 pentagonal pyramids that share corners with two equivalent BaCl7 pentagonal bipyramids and edges with two equivalent BaCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.66–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗