Materials Data on Li7Eu8Si4Cl7O16 by Materials Project

Abstract

Li7Eu8Si4O16Cl7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. The Li–Cl bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Li–O bond length. The Li–Cl bond length is 2.41 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. The Li–Cl bond length is 2.45 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. The Li–Cl bond length is 2.47 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There is two shorter (1.92 Å) and one longer (1.96 Å) Li–O bond length. The Li–Cl bond length is 2.37 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.94 Å. The Li–Cl bond length is 2.38 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. The Li–Cl bond length is 2.92 Å. There are eight inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.62 Å. There are a spread of Eu–Cl bond distances ranging from 2.91–3.43 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.61 Å. There are a spread of Eu–Cl bond distances ranging from 2.89–3.42 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.85 Å. There are a spread of Eu–Cl bond distances ranging from 3.05–3.22 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.84 Å. There are a spread of Eu–Cl bond distances ranging from 3.01–3.20 Å. In the fifth Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Eu–O bond distances ranging from 2.45–2.57 Å. The Eu–Cl bond length is 3.14 Å. In the sixth Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.45–3.20 Å. There are one shorter (3.06 Å) and two longer (3.16 Å) Eu–Cl bond lengths. In the seventh Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.80 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Eu–Cl bond lengths. In the eighth Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.76 Å. There are one shorter (3.23 Å) and one longer (3.31 Å) Eu–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Eu2+, and one Si4+ atom to form distorted OLi3EuSi trigonal bipyramids that share a cornercorner with one OLi3EuSi trigonal bipyramid and a cornercorner with one ClEu4 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+, one Eu2+, and one Si4+ atom to form distorted corner-sharing OLi3EuSi trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Eu2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Eu2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Eu2+, and one Si4+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Li1+ and three Eu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Li1+ and three Eu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Eu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Li1+ and four Eu2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 trigonal pyramids that share a cornercorner with one OLi3EuSi trigonal bipyramid. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and three Eu2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and three Eu2+ atoms.