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DOE OSTI2020

Materials Data on Pr3PbC by Materials Project

Pr3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one medicinal charcoal molecule and one Pr3Pb framework. In the Pr3Pb framework, Pr is bonded in a linear geometry to two equivalent Pb atoms. Both Pr–Pb bond lengths are 2.97 Å. Pb is bonded to six equivalent Pr atoms to form corner-sharing PbPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3SnC by Materials Project

Pr3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one medicinal charcoal molecule and one Pr3Sn framework. In the Pr3Sn framework, Pr is bonded in a linear geometry to two equivalent Sn atoms. Both Pr–Sn bond lengths are 2.93 Å. Sn is bonded to six equivalent Pr atoms to form corner-sharing SnPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C15S4 by Materials Project

(C)15(S)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of two hundred and forty medicinal charcoal molecules and eight octasulfur molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH21C7S4N(O3F)2 by Materials Project

(CH3)3SnC4H12(SO)2(FSO2)2N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqyjp molecules, six medicinal charcoal molecules, and two SnC4H12(SO)2 clusters. In each SnC4H12(SO)2 cluster, Sn2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Sn–O bond lengths. There are four inequivalent C+0.29+ sites. In the first C+0.29+ site, C+0.29+ 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 1.79 Å. In the second C+0.29+ site, C+0.29+ 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 1.79 Å. In the third C+0.29+ site, C+0.29+ 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 1.80 Å. In the fourth C+0.29+ site, C+0.29+ 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 1.80 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two C+0.29+ and one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two C+0.29+ and one O2- atom. The S–O bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18PbC6S4N2O9 by Materials Project

CH3PbC5N2H15S4O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two medicinal charcoal molecules and one PbC5N2H15S4O9 sheet oriented in the (0, 0, 1) direction. In the PbC5N2H15S4O9 sheet, Pb2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.58–2.88 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C2+ site, C2+ 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 1.78 Å. In the third C2+ site, C2+ is bonded in a distorted 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 1.78 Å. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are fifteen 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 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 C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. In the third S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the fourth S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of two medicinal charcoal molecules; one NaCO3 ribbon oriented in the (0, 0, 1) direction; and one Na2Li3O6 framework. In the NaCO3 ribbon, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to two equivalent Na1+ and one C4+ atom. In the Na2Li3O6 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Na–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru4C14O13 by Materials Project

(Ru)4C(CO)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-six formaldehyde molecules, two medicinal charcoal molecules, and eight rutenio molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH20C2S2NO14 by Materials Project

(CH3)2AlH12(SO7)2NH2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two ammonia molecules, four medicinal charcoal molecules, and one AlH12(SO7)2 framework. In the AlH12(SO7)2 framework, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. There are twelve 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 (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth 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 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 (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the seventh 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 (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 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 (1.66 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the twelfth 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C61O2 by Materials Project

(C)60CO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two carbon dioxide molecules and one hundred and twenty medicinal charcoal molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP3C4NO12 by Materials Project

CZn(PO4)3C3N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two medicinal charcoal molecules; and one Zn(PO4)3 cluster. In the Zn(PO4)3 cluster, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Zn–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3InC by Materials Project

Ce3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one medicinal charcoal molecule and one Ce3In framework. In the Ce3In framework, Ce is bonded in a linear geometry to two equivalent In atoms. Both Ce–In bond lengths are 2.92 Å. In is bonded to six equivalent Ce atoms to form corner-sharing InCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C5F6 by Materials Project

(C)2(CF2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty-eight difluoromethane molecules and thirty-two medicinal charcoal molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH20C8NCl4 by Materials Project

(C2H5)4NFeCl4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ethanaminium, n-ethyl-n,n-dimethyl- molecules; eight medicinal charcoal molecules; and four tetrachloroiron molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(C5N)12 by Materials Project

CdN10(C)60N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, sixty medicinal charcoal molecules, and one CdN10 cluster. In the CdN10 cluster, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cd–N bond distances ranging from 2.15–2.19 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Cd2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Cd2+ and one N3- atom. The N–N bond length is 3.27 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two N3- atoms. The N–N bond length is 3.38 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Cd2+ and two N3- atoms. The N–N bond length is 3.14 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH15C3(SO4)3 by Materials Project

Sc2C3H21(SO4)6(CH3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen medicinal charcoal molecules and one Sc2C3H21(SO4)6 framework. In the Sc2C3H21(SO4)6 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.12 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.12 Å. In the third Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.11 Å) Sc–O bond lengths. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.76 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H13C2S2NO11 by Materials Project

(CH3)2Cu2H5S2O11NH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight medicinal charcoal molecules; and two Cu2H5S2O11 sheets oriented in the (0, 1, 0) direction. In each Cu2H5S2O11 sheet, there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three SO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.96–2.70 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. There are five 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth 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 (1.67 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cu1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiC4NCl3 by Materials Project

NiCl3CC3N crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two medicinal charcoal molecules; and one NiCl3 ribbon oriented in the (0, 1, 0) direction. In the NiCl3 ribbon, Ni2+ is bonded to six Cl1- atoms to form face-sharing NiCl6 octahedra. All Ni–Cl bond lengths are 2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C15Br7 by Materials Project

(C)9(BrC)6Br crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four bromomethane molecules, two dibromine molecules, four ethyne molecules, and twenty-eight medicinal charcoal molecules.

36 MATERIALS SCIENCE↗