DOE OSTI2020
MgN(O2Cl)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgN(O2Cl)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.46 Å. In the second Mg site, Mg is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted L-shaped geometry to two Cl atoms. There is one shorter (1.49 Å) and one longer (2.30 Å) N–Cl bond length. In the second N site, N is bonded in a single-bond geometry to one Cl atom. The N–Cl bond length is 1.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.57 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one N and two O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to one N and two O atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two O atoms. In the sixth Cl site, Cl is bonded in a water-like geometry to two O atoms.