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DOE OSTI2020

Materials Data on KBH4(CN4)2 by Materials Project

KBH4(CN4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N2- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.89–3.31 Å. The K–H bond length is 3.04 Å. B3+ is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. Both B–N bond lengths are 1.56 Å. Both B–H bond lengths are 1.21 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two N2- atoms. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. In the second N2- site, N2- is bonded in a trigonal planar geometry to one K1+ and two N2- atoms. The N–N bond length is 1.36 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to one K1+ and two N2- atoms. There is one shorter (1.30 Å) and one longer (1.36 Å) N–N bond length. In the fourth N2- site, N2- is bonded in a 3-coordinate geometry to one B3+, one C4+, and one N2- atom. The N–N bond length is 1.35 Å. In the fifth N2- site, N2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N2- atom. In the sixth N2- site, N2- is bonded in a water-like geometry to two N2- atoms. In the seventh N2- site, N2- is bonded in a distorted single-bond geometry to one K1+, one C4+, and one N2- atom. In the eighth N2- site, N2- is bonded in a 3-coordinate geometry to one B3+, one C4+, and one N2- atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H12N8O3 by Materials Project

P2N7H12NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two P2N7H12 clusters. In each P2N7H12 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N2- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the second P5+ site, P5+ is bonded to four N2- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. There are seven inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH24C6N12(ClO6)2 by Materials Project

MgC6H24(N2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ClO3 clusters and two MgC6H24(N2O)6 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. In each MgC6H24(N2O)6 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.13 Å) Mg–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the sixth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH16C3N8O7 by Materials Project

CoC3H9(NO)6NH3NH2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, four water molecules, and four CoC3H9(NO)6 clusters. In each CoC3H9(NO)6 cluster, Co2+ is bonded in an octahedral geometry to three N2- and three O2- atoms. There are a spread of Co–N bond distances ranging from 2.14–2.18 Å. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. Both C–O bond lengths are 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.40 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Co2+, one N2-, and two H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5PbC2SN6Cl by Materials Project

PbC2N6H5SCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SCl sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 6-coordinate geometry to three N2-, one S2-, and two equivalent Cl1- atoms. There are a spread of Pb–N bond distances ranging from 2.48–2.80 Å. The Pb–S bond length is 2.85 Å. There are one shorter (3.19 Å) and one longer (3.26 Å) Pb–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.71 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. The N–N bond length is 1.39 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to two C4+ and one N2- atom. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Pb2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded in a 1-coordinate geometry to one Pb2+ and one C4+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5PbC2SIN6 by Materials Project

PbC2N6H5SI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SI sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 7-coordinate geometry to three N2-, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Pb–N bond distances ranging from 2.49–2.77 Å. There are one shorter (2.91 Å) and one longer (3.47 Å) Pb–S bond lengths. There are one shorter (3.42 Å) and one longer (3.60 Å) Pb–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Pb2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to two C4+ and one N2- atom. The N–N bond length is 1.40 Å. In the fifth N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one C4+ atom. I1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiH12Se3N4 by Materials Project

RbLiN4H12Se3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two RbLiN4H12Se3 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight Se2- atoms. There are a spread of Rb–H bond distances ranging from 3.26–3.29 Å. There are a spread of Rb–Se bond distances ranging from 3.52–3.80 Å. Li1+ is bonded in a tetrahedral geometry to four N2- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.20 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N2- site, N2- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Se2- atoms. Both Se–Se bond lengths are 2.39 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Se2- atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CN4O by Materials Project

CH6N4O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbohydrazide molecules. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two equivalent H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H17RuN6Cl3O2 by Materials Project

RuN4H7O2Cl(NH3)2H2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrochloric acid molecules, four hydrogen molecules, and four RuN4H7O2Cl clusters. In each RuN4H7O2Cl cluster, Ru2+ is bonded in a trigonal bipyramidal geometry to two N2-, two O2-, and one Cl1- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–N bond length. There is one shorter (1.90 Å) and one longer (2.06 Å) Ru–O bond length. The Ru–Cl bond length is 2.38 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.32 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one N2- and one O2- atom. The N–O bond length is 1.26 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one N2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4S(NF)6 by Materials Project

P4S(NF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P4S(NF)6 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.68 Å. The P–F bond length is 1.56 Å. In the second P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There is two shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. The P–F bond length is 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the fifth N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N2- site, N2- is bonded in a bent 150 degrees geometry to two P5+ atoms. S2- is bonded in a bent 120 degrees geometry to two N2- atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH6C2(NO)4 by Materials Project

CaC2H6(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to two N2- and five O2- atoms to form edge-sharing CaN2O5 pentagonal bipyramids. There are one shorter (2.54 Å) and one longer (2.61 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH15N6(ClO)2 by Materials Project

(CoN4H9OCl)2(H2)3(NH2NO)2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules, four hydrochloric acid molecules, eight hydrogen molecules, and four CoN4H9OCl clusters. In each CoN4H9OCl cluster, Co3+ is bonded in a 6-coordinate geometry to three N2-, two H1+, and one O2- atom. There are a spread of Co–N bond distances ranging from 1.95–2.11 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Co–H bond length. The Co–O bond length is 2.03 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.34 Å. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted L-shaped geometry to one Co3+ and one N2- atom. The N–N bond length is 1.25 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to one Co3+ and two N2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to one Co3+ and one H1+ atom. The H–H bond length is 0.78 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh 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 eighth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co3+ and one H1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 1.98 Å. O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiN2 by Materials Project

TiN2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. There are five inequivalent N2- sites. In the first N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the third N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. In the fourth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the fifth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo(N3O4)2 by Materials Project

K(NO2)4CoN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four diamino cobalt molecules and two K(NO2)4 ribbons oriented in the (1, 0, 0) direction. In each K(NO2)4 ribbon, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.11 Å. There are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.23 Å. In the second N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) N–O bond length. In the fourth N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH9CSN4Cl3O by Materials Project

CuCN4H3SClH2H2O(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two hydrogen molecules, two water molecules, and two CuCN4H3SCl clusters. In each CuCN4H3SCl cluster, Cu2+ is bonded in a distorted trigonal planar geometry to one N2-, one S2-, and one Cl1- atom. The Cu–N bond length is 1.83 Å. The Cu–S bond length is 2.22 Å. The Cu–Cl bond length is 2.44 Å. C4+ is bonded in a linear geometry to two N2- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. The N–N bond length is 1.24 Å. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the third N2- site, N2- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. In the fourth N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.34 Å. S2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S(IN)2 by Materials Project

S(NI)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one S(NI)2 sheet oriented in the (1, 1, -2) direction. there are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.11 Å) and one longer (2.83 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a 1-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.11 Å) and one longer (2.76 Å) N–I bond lengths. In the third N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.56 Å. There are one shorter (2.08 Å) and one longer (2.78 Å) N–I bond lengths. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one S2- and two I1- atoms. The N–S bond length is 1.55 Å. There are one shorter (2.08 Å) and one longer (2.75 Å) N–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two N2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S(IN)2 by Materials Project

S(NI)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one S(NI)2 sheet oriented in the (1, 1, 0) direction. there are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.12 Å) and one longer (2.73 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.56 Å. There are one shorter (2.12 Å) and one longer (2.67 Å) N–I bond lengths. In the third N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one S2- and two I1- atoms. The N–S bond length is 1.55 Å. There are one shorter (2.08 Å) and one longer (2.74 Å) N–I bond lengths. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one S2- and two I1- atoms. The N–S bond length is 1.55 Å. There are one shorter (2.08 Å) and one longer (2.74 Å) N–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two N2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2N2O3 by Materials Project

Na2N2O3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.95 Å. In the third Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. There are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.27 Å. In the third N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.27 Å. In the fourth N2+ site, N2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N2+ atom. In the second O2- site, O2- is bonded to three Na1+ and one N2+ atom to form distorted corner-sharing ONa3N tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to four Na1+ and one N2+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one N2+ atom to form distorted corner-sharing ONa3N tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N2+ atom.

36 MATERIALS SCIENCE↗