DOE OSTI2020
LiBa9Si10C(O4Cl)7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.61–3.27 Å. The Ba–Cl bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.12 Å. There are a spread of Ba–Cl bond distances ranging from 3.00–3.54 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.31–3.52 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, three Ba2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, two equivalent Ba2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form face-sharing ClBa5 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Ba2+ atoms.