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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(NO4)2 by Materials Project

Mg(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mg(NO4)2 sheet oriented in the (1, 0, 0) direction. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH4(NO4)2 by Materials Project

MgH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH4(NO4)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP2H10(NO4)2 by Materials Project

MgP2N2H8O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one MgP2N2H8O7 sheet oriented in the (1, 0, 0) direction. In the MgP2N2H8O7 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is one shorter (1.66 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. Both P–O bond lengths are 1.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗