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DOE OSTI2020

Materials Data on ScH3(CO2)3 by Materials Project

Sc(OOCH)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.13 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.12 Å) Sc–O bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ 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 (1.27 Å) C–O bond length. In the third C2+ site, C2+ 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 (1.27 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCdH3(CO2)3 by Materials Project

NaCd(HCO2)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent CdO6 octahedra and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.35–2.37 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH6C4NO9 by Materials Project

GdC4H2O9NH4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two ammonium molecules and one GdC4H2O9 sheet oriented in the (0, 1, 0) direction. In the GdC4H2O9 sheet, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.48 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8CN2(ClO5)2 by Materials Project

CH8(NO)2(ClO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four [methanediylbis(oxy)]diammonium molecules and eight ClO4 clusters. In each ClO4 cluster, there are four 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 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH3(CO2)3 by Materials Project

Y(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.54 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiAlH6 by Materials Project

K2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent H1- atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, faces with four equivalent LiH6 octahedra, and faces with four equivalent AlH6 octahedra. All K–H bond lengths are 2.77 Å. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.12 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.79 Å. H1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaAlH6 by Materials Project

K2NaAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded to twelve H1- atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, faces with four equivalent NaH6 octahedra, and faces with four equivalent AlH6 octahedra. There are a spread of K–H bond distances ranging from 2.86–2.91 Å. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.28 Å) and four longer (2.29 Å) Na–H bond lengths. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Al–H bond lengths are 1.78 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(CO2)2 by Materials Project

KH3(CO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.14 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ 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 (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C2+ site, C2+ 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH6(CO3)3 by Materials Project

InH6(CO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.33 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ 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 C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In2+, one C+3.33+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbO3 by Materials Project

LiNbO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra, corners with three equivalent LiO6 pentagonal pyramids, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa3 by Materials Project

HoGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twenty-four equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, and faces with twelve equivalent GaHo4Ga8 cuboctahedra. All Ho–Ga bond lengths are 3.01 Å. Ga is bonded to four equivalent Ho and eight equivalent Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with twelve equivalent GaHo4Ga8 cuboctahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with sixteen equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with fourteen equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo3H2 by Materials Project

YCo3H2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine equivalent H atoms. There are three shorter (2.42 Å) and six longer (2.48 Å) Y–H bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.85 Å) and twelve longer (3.16 Å) Y–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to two equivalent Y, two equivalent Co, and one H atom. There are one shorter (2.40 Å) and one longer (2.45 Å) Co–Co bond lengths. The Co–H bond length is 1.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third Co site, Co is bonded in an octahedral geometry to six equivalent H atoms. All Co–H bond lengths are 1.65 Å. H is bonded to three equivalent Y and two Co atoms to form a mixture of distorted corner, edge, and face-sharing HY3Co2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH6(CO2)4 by Materials Project

CuH6(CO2)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C4(NO3)2 by Materials Project

CuC4H8(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC4H8(NO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the second C2+ site, C2+ 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. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(CO)2 by Materials Project

AgO2C2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four AgO2C2 clusters and two AgO2C2 ribbons oriented in the (0, 0, 1) direction. In each AgO2C2 cluster, Ag2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.55 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one C1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and one C1+ atom. In each AgO2C2 ribbon, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.58 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one C1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H9C5NO5 by Materials Project

(CH3)3CC(O)OONO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,9-tetraoxazecan-8-one molecules. there are five inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.41 Å) and one longer (1.44 Å) C–O bond length. In the second C+0.80+ site, C+0.80+ is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There is one shorter (1.41 Å) and one longer (1.45 Å) C–O bond length. In the third C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.24 Å) and one longer (1.37 Å) C–O bond length. In the fourth C+0.80+ site, C+0.80+ is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.40 Å) and one longer (1.45 Å) C–O bond length. In the fifth C+0.80+ site, C+0.80+ is bonded to one N3-, two H1+, and one O2- atom to form corner-sharing CH2NO tetrahedra. The C–N bond length is 1.45 Å. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. N3- is bonded in a trigonal planar geometry to two C+0.80+ and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH8C4(N4Cl)2 by Materials Project

ZnC4H8(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4H8(N4Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- 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 N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- 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 sixth N3- site, N3- 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 seventh N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AlH6 by Materials Project

Na3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Na–H bond distances ranging from 2.23–2.28 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.27–2.66 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Al–H bond distances ranging from 1.76–1.78 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to four Na1+ and one Al3+ atom. In the third H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form distorted corner-sharing HNa3Al tetrahedra.

36 MATERIALS SCIENCE↗