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DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al4C5 by Materials Project

Zr2Al4C5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.37 Å) and three longer (2.40 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.37 Å) and three longer (2.40 Å) Zr–C bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.96 Å) and one longer (2.19 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (1.95 Å) and three longer (2.14 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.18 Å) Al–C bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the third C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the fifth C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZnAgC4(SN)4 by Materials Project

CsAgZnC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two N3- and five S2- atoms. There are one shorter (3.46 Å) and one longer (3.78 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five S2- atoms to form corner-sharing AgS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.58–3.16 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Zn2+, and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAg2C4(SN)4 by Materials Project

Ag2ZnC4(NS)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.74 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.69 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.97–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PC2S2N3 by Materials Project

C2PN3S2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C2PN3S2 cluster. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is two shorter (1.58 Å) and two longer (1.66 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.66 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaCO4 by Materials Project

LaKOCO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K2O2 sheet oriented in the (0, 0, 1) direction and one LaCO3 sheet oriented in the (0, 0, 1) direction. In the K2O2 sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the second O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the third O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the fourth O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the LaCO3 sheet, there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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 (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHg3C6S6(N3Cl)2 by Materials Project

Hg3CdCl2(SCN)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–S bond lengths. There are one shorter (2.73 Å) and one longer (2.85 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Hg–S bond lengths. There are one shorter (2.79 Å) and one longer (2.84 Å) Hg–Cl bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Cd–N bond lengths. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.35 Å) and three longer (2.38 Å) Cd–N bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnC2(SN)2 by Materials Project

Zn(SCN)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn(SCN)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–N bond length. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH8C4N8F by Materials Project

(AgH8(CN2)4)2F2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrofluoric acid molecules and one AgH8(CN2)4 ribbon oriented in the (1, 0, 0) direction. In the AgH8(CN2)4 ribbon, Ag1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Ag–N bond distances ranging from 2.13–2.87 Å. There are four inequivalent C4+ sites. In the first 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 1.33–1.36 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third 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 fourth 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 1.33–1.36 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Ag1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight 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. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBH8C4(N2F)4 by Materials Project

AgH8(CN2)4BF4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two BF4 clusters and one AgH8(CN2)4 ribbon oriented in the (1, 0, 0) direction. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the AgH8(CN2)4 ribbon, Ag1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Ag–N bond distances ranging from 2.13–2.88 Å. 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 (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the fourth 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. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the second 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 third 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 fourth N3- site, N3- is bonded in a bent 120 degrees geometry to one Ag1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two C4+ atoms. In the seventh N3- site, N3- 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 eighth 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. There are eight 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. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4ZrC8O19 by Materials Project

Na4ZrC8O19 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Zr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.32 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHgC4S4N4O3 by Materials Project

CaHgC4N4S4O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaHgC4N4S4O3 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to four N+1.50- and two equivalent O2- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.56 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ca–O bond lengths. Hg2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–2.65 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a distorted linear geometry to one Ca2+ and one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, one C4+, and one O2- atom. The S–O bond length is 3.49 Å. In the third S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2C6N2O17 by Materials Project

(Sn2(C2O5)3)2N2(NO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules, four nitrous acid molecules, and one Sn2(C2O5)3 framework. In the Sn2(C2O5)3 framework, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.25 Å. In the second Sn4+ site, Sn4+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.33–2.55 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O 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 bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (2.60 Å) O–O bond length. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+, one C4+, and one O2- atom. The O–O bond length is 2.92 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZrC8O19 by Materials Project

Ba2ZrC8O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.68 Å) and four longer (2.73 Å) Ba–O bond lengths. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.25 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth 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 (1.27 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2UH4C4SNO10 by Materials Project

K2UC4NH4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (3.52 Å) and one longer (3.54 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.23 Å. U3+ is bonded in a distorted pentagonal bipyramidal geometry to one N3- and six O2- atoms. The U–N bond length is 2.37 Å. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.60 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth 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 (1.27 Å) C–O bond length. N3- is bonded in a distorted linear geometry to one U3+ and one C4+ 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 0.98 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 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3C4 by Materials Project

Zr2Al3C4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr2Al2C3 sheet oriented in the (0, 0, 1) direction and one Zr2Al4C5 sheet oriented in the (0, 0, 1) direction. In the Zr2Al2C3 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.53 Å) Zr–C bond lengths. Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the Zr2Al4C5 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.39 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.95 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six C4- atoms. There are three shorter (2.11 Å) and three longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent CZr3Al3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to six Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn(C2O5)2 by Materials Project

K2Mn(C2O5)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.41 Å. Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–2.10 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LiAl(CN2)4 by Materials Project

LiBa2Al(CN2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.92–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–3.13 Å. Al3+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. 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 (1.22 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 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 (1.22 Å) and one longer (1.26 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom.

36 MATERIALS SCIENCE↗