DOI: 10.17188/1276837
title: Materials Data on Ba3La2C5O15F2 by Materials Project

description: Ba3La2C5O15F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are one shorter (2.76 Å) and two longer (2.92 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- and six F1- atoms to form edge-sharing BaO6F6 cuboctahedra. There are four shorter (2.89 Å) and two longer (2.96 Å) Ba–O bond lengths. There are two shorter (3.01 Å) and four longer (3.05 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.03 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.52–2.76 Å. The La–F bond length is 2.41 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.49–2.70 Å. The La–F bond length is 2.38 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two La3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom.