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DOE OSTI2020

Materials Data on V3C2 by Materials Project

V3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two V2C sheets oriented in the (0, 0, 1) direction and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V2C sheet, there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.04 Å. In the second V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.04 Å. C4- is bonded to six V+2.67+ atoms to form edge-sharing CV6 octahedra. In each V4C3 sheet, there are four inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing VC6 pentagonal pyramids. There are three shorter (2.07 Å) and three longer (2.14 Å) V–C bond lengths. In the second V+2.67+ site, V+2.67+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing VC6 pentagonal pyramids. There are three shorter (2.07 Å) and three longer (2.14 Å) V–C bond lengths. In the third V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.97 Å. In the fourth V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.97 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the third C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSiPt6 by Materials Project

Pt6SiAl crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional and consists of two aluminum molecules and one Pt6Si framework. In the Pt6Si framework, there are three inequivalent Pt+0.17+ sites. In the first Pt+0.17+ site, Pt+0.17+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.77 Å. In the second Pt+0.17+ site, Pt+0.17+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.86 Å. In the third Pt+0.17+ site, Pt+0.17+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.68 Å. Si4- is bonded to twelve Pt+0.17+ atoms to form a mixture of face and corner-sharing SiPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al20(CoB2)3 by Materials Project

Al20(CoB2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a tetrahedral geometry to four equivalent Al atoms. All Co–Al bond lengths are 2.49 Å. In the second Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Co–Al bond lengths are 2.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Co and three equivalent B atoms to form a mixture of distorted edge and corner-sharing AlCoB3 tetrahedra. All Al–B bond lengths are 2.25 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Co and two equivalent B atoms. Both Al–B bond lengths are 2.31 Å. B is bonded in a 8-coordinate geometry to eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Co11B3)2 by Materials Project

In(Co11B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded in a distorted trigonal non-coplanar geometry to one Co and three equivalent B atoms. All Co–B bond lengths are 2.08 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to one In and two equivalent B atoms. The Co–In bond length is 2.57 Å. Both Co–B bond lengths are 2.12 Å. In is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu(HO)4 by Materials Project

Li2Cu(HO)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Li–H bond length is 2.17 Å. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+, one Cu2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH8(ClO6)2 by Materials Project

SrH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH8(O6Cl)2 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH3CSCl6O by Materials Project

CH3SbSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four SbSOCl6 clusters. In each SbSOCl6 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.24 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. S2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The S–O bond length is 1.54 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(BrO6)2 by Materials Project

CaH8(O6Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Br)2 ribbon oriented in the (0, 1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the seventh O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.66 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.64 Å. In the ninth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a tetrahedral geometry to four O atoms. In the second Br site, Br is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeNO4 by Materials Project

(NO)2NO2(SeO2)2SeO4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules, four nitroxyl molecules, four SeO2 clusters, and two SeO4 clusters. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. All Se–O bond lengths are 1.69 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10SeO9 by Materials Project

CuH10SeO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2O4 by Materials Project

MgAl2O4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.11 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.27 Å) and six longer (2.67 Å) Mg–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Al3+ atoms to form distorted OMg2Al3 trigonal bipyramids that share corners with three equivalent OMgAl3 tetrahedra, corners with four equivalent OMg2Al3 trigonal bipyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with six OMg2Al3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Al3+ atoms to form distorted OMg2Al3 trigonal bipyramids that share corners with four equivalent OMgAl3 tetrahedra, corners with four equivalent OMg2Al3 trigonal bipyramids, and edges with six OMg2Al3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with four equivalent OMgAl3 tetrahedra, corners with seven OMg2Al3 trigonal bipyramids, and an edgeedge with one OMg2Al3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6ZnB by Materials Project

Mg6ZnB crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6ZnB sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.64 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.44 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Zn and one B atom. Both Mg–Zn bond lengths are 2.73 Å. The Mg–B bond length is 2.56 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.83 Å. Zn is bonded in a 10-coordinate geometry to six Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2CSNClO by Materials Project

BaCNH2SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH2SOCl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, two equivalent S2-, one O2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.95 Å. Both Ba–S bond lengths are 3.48 Å. The Ba–O bond length is 2.78 Å. There are three shorter (3.21 Å) and one longer (3.22 Å) Ba–Cl bond lengths. 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. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. 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 Ba2+ and one C4+ atom. O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb2H7O9 by Materials Project

NaNb2H7O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.46 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.85–2.29 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nb5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3O2 by Materials Project

C3O2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydroxypropinol molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one C+1.33+ and one O2- atom. The C–C bond length is 1.28 Å. The C–O bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one C+1.33+ and one O2- atom. The C–C bond length is 1.28 Å. The C–O bond length is 1.18 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to two C+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C3S2 by Materials Project

C3H8S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(methylthio)methane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CNCl by Materials Project

CNCl is Cyanogen Chloride structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two cyanogen chloride molecules. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.62 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CBrN by Materials Project

BrCN is Cyanogen Chloride structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two cyanogen bromide molecules. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.79 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗