Materials Data on BaMgBO3F by Materials Project

Abstract

BaMgBO3F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twelve 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 2.80–3.18 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 Å. There are a spread of Ba–F bond distances ranging from 2.80–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.96 Å. There are one shorter (2.94 Å) and one longer (2.96 Å) Ba–F bond lengths. In the fourth 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 2.79–3.11 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.37 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.17 Å. In the sixth 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 2.80–3.23 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.14 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. There are one shorter (2.94 Å) and one longer (3.07 Å) Ba–F bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.90 Å. There are a spread of Ba–F bond distances ranging from 2.84–3.12 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.88 Å. There are a spread of Ba–F bond distances ranging from 2.79–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.88 Å. There are one shorter (2.86 Å) and one longer (3.00 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.71–2.85 Å. The Ba–F bond length is 2.89 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. There are one shorter (2.90 Å) and one longer (3.18 Å) Ba–F bond lengths. There are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.26 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Mg–F bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. There are one shorter (2.04 Å) and one longer (2.12 Å) Mg–F bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Mg–O bond distances ranging from 1.99–2.21 Å. There are one shorter (2.05 Å) and one longer (2.13 Å) Mg–F bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mg–O bond distances ranging from 1.96–2.25 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Mg–F bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Mg–F bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mg–O bond distances ranging from 1.96–2.24 Å. There are one shorter (2.06 Å) and one longer (2.08 Å) Mg–F bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mg–F bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mg–O bond distances ranging from 1.95–2.27 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Mg–F bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. There are one shorter (2.04 Å) and one longer (2.15 Å) Mg–F bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mg–F bond lengths. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. 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 one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the seventh 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 eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh 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 twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Mg2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+,