DOI: 10.17188/1283286
title: Materials Data on Mg3BH2O5F by Materials Project

description: Mg3BH2O5F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO5F octahedra and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to three O2- and three F1- atoms to form MgO3F3 octahedra that share corners with four MgO5F octahedra and edges with four MgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. There are one shorter (1.99 Å) and two longer (2.06 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with four MgO6 octahedra and edges with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. The Mg–F bond length is 2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra and edges with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra and edges with four MgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four MgO3F3 octahedra and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. Both Mg–F bond lengths are 2.06 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.40 Å) and one longer (1.41 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 1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mg2+ atoms.