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DOE OSTI2020

Materials Data on MnH30C8(N13O9)2 by Materials Project

MnH21(C2N5)3C2N5H9(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqwip molecules, twelve nitric acid molecules, and two MnH21(C2N5)3 clusters. In each MnH21(C2N5)3 cluster, Mn is bonded in an octahedral geometry to six N atoms. There are a spread of Mn–N bond distances ranging from 1.94–1.98 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. In the second C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. In the third C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.38 Å. There are fifteen inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the third N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.04 Å. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.03 Å. In the sixth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.02 Å. In the seventh N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the eighth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.04 Å. In the ninth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the tenth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the eleventh N site, N is bonded in a trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the twelfth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the thirteenth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.03 Å. In the fourteenth N site, N is bonded in a distorted trigonal planar geometry to one Mn, one C, and one H atom. The N–H bond length is 1.03 Å. In the fifteenth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. There are twenty-one inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In the thirteenth H site, H is bonded in a single-bond geometry to one N atom. In the fourteenth H site, H is bonded in a single-bond geometry to one N atom. In the fifteenth H site, H is bonded in a single-bond geometry to one N atom. In the sixteenth H site, H is bonded in a single-bond geometry to one N atom. In the seventeenth H site, H is bonded in a single-bond geometry to one N atom. In the eighteenth H site, H is bonded in a single-bond geometry to one N atom. In the nineteenth H site, H is bonded in a single-bond geometry to one N atom. In the twentieth H site, H is bonded in a single-bond geometry to one N atom. In the twenty-first H site, H is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH9C4NO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH20C22(N5O3)2 by Materials Project

MnC6H8(N4O3)2(C)4(CH)8(C2NH2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of eight methane molecules, sixteen methane molecules, four n-methyl methanimine molecules, and two MnC6H8(N4O3)2 clusters. In each MnC6H8(N4O3)2 cluster, Mn2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are a spread of Mn–N bond distances ranging from 2.20–2.38 Å. Both Mn–O bond lengths are 2.26 Å. There are three inequivalent C+0.91+ sites. In the first C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C+0.91+ site, C+0.91+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+0.91+ and one N3- atom. The N–N bond length is 1.39 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C+0.91+ atom. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH11C5NO6 by Materials Project

MnH3(CO2)3(CH3)2NH2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnHC4N3O5 by Materials Project

MnC4N3HO5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Mn2+ is bonded to two N3- and four O2- atoms to form distorted edge-sharing MnN2O4 octahedra. There are one shorter (2.12 Å) and one longer (2.35 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 1.87–2.21 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Mn2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Mn2+ and two C4+ atoms. H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH7C3NO6 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH7C4N3O7 by Materials Project

MnC4N3H7O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MnC4N3H7O7 sheet oriented in the (1, 0, 0) direction. Mn2+ is bonded in an octahedral geometry to one N3- and five O2- atoms. The Mn–N bond length is 2.28 Å. There are a spread of Mn–O bond distances ranging from 2.18–2.23 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one C+3.50+ and one N3- atom. The N–N bond length is 1.35 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Mn2+ and two C+3.50+ atoms. There are seven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one C+3.50+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one C+3.50+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH12C4(N9O2)2 by Materials Project

MnC4H12(N9O2)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MnC4H12(N9O2)2 sheets oriented in the (1, 0, 0) direction. Mn2+ is bonded in an octahedral geometry to four N+1.22- and two equivalent O2- atoms. There are two shorter (2.21 Å) and two longer (2.29 Å) Mn–N bond lengths. Both Mn–O bond lengths are 2.26 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are nine inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Mn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.36 Å. In the second N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Mn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.35 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. The N–N bond length is 1.29 Å. In the fifth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one C4+, one N+1.22-, and one H1+ atom. The N–N bond length is 1.35 Å. The N–H bond length is 1.07 Å. In the sixth N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to two N+1.22- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. The N–H bond length is 1.69 Å. In the seventh N+1.22- site, N+1.22- is bonded in a distorted single-bond geometry to one C4+ and one N+1.22- atom. In the eighth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. In the ninth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+1.22- and one O2- atom. The H–O bond length is 1.68 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. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two N+1.22- atoms. In the fourth 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 fifth 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 sixth 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020