DOE OSTI2020
MgBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to one Bi3+ and four F1- atoms. The Mg–Bi bond length is 2.67 Å. There are a spread of Mg–F bond distances ranging from 1.42–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to one Bi3+ and four F1- atoms. The Mg–Bi bond length is 2.66 Å. There are a spread of Mg–F bond distances ranging from 1.49–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two Mg2+ and eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.17–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 1.75–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Bi3+ and one F1- atom. The F–F bond length is 2.04 Å. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to one Mg2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Bi3+ and one F1- atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and two Bi3+ atoms.