Materials Data on BaCaBO3F by Materials Project
BaCaBO3F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. There are a spread of Ba–F bond distances ranging from 2.90–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. There are one shorter (2.90 Å) and one longer (2.99 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.98 Å. There are one shorter (2.93 Å) and two longer (3.12 Å) Ba–F bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- and two equivalent F1- atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to five O2- and two equivalent F1- atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded to five O2- and two equivalent F1- atoms to form corner-sharing CaO5F2 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.46 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Ca–F bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two Ca2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two Ca2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two Ca2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one B3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to three Ba2+ and two equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Ca2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ca2+ atoms.