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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2EuCl7 by Materials Project

Ba2EuCl7 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 3.18–3.40 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 3.17–3.40 Å. Eu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.76–2.91 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Eu tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of edge and corner-sharing ClBa3Eu tetrahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Eu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Eu3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Eu3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Eu tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Eu3+ atom to form a mixture of edge and corner-sharing ClBa3Eu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Eu7Cl34 by Materials Project

Ba8Eu7Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.66 Å. There are three inequivalent Eu+2.57+ sites. In the first Eu+2.57+ site, Eu+2.57+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Eu–Cl bond lengths are 2.97 Å. In the second Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.91 Å) and four longer (2.94 Å) Eu–Cl bond lengths. In the third Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.79–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve ClBa2Eu2 tetrahedra and edges with six ClBa3Eu tetrahedra. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Eu+2.57+ atom to form distorted ClBa3Eu tetrahedra that share corners with eleven ClBa2Eu2 tetrahedra and edges with five ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Eu+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra.

36 MATERIALS SCIENCE↗