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DOE OSTI2020

Materials Data on H10C3IN by Materials Project

C3NH10I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium;hydroiodide molecules. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. 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 N3- and one I1- atom. The H–I bond length is 2.47 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. I1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10C3NClO by Materials Project

C3NH10OCl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four schembl5703402 molecules. there are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to three C+1.33- and one O2- atom. The N–O bond length is 1.43 Å. There are six 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 distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.93 Å. 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. O2- is bonded in a water-like geometry to one N3- and one H1+ atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH4N by Materials Project

BNH4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four BNH4 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. In the second B3+ site, B3+ is bonded to two N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H atoms to form corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to two B3+ and two H atoms to form distorted corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one B3+ atom. In the third H site, H is bonded in a single-bond geometry to one N3- atom. In the fourth H site, H is bonded in a single-bond geometry to one B3+ atom. In the fifth H site, H is bonded in a single-bond geometry to one N3- atom. In the sixth H site, H is bonded in a single-bond geometry to one N3- atom. In the seventh H site, H is bonded in a single-bond geometry to one B3+ atom. In the eighth H site, H is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C2S(NO2)2 by Materials Project

CH3NH3CNH6SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methylammonium molecules and eight CNH6SO4 clusters. In each CNH6SO4 cluster, C2+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one 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 N3- and one O2- atom. The H–O bond length is 1.69 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 N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- 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 distorted bent 120 degrees geometry to one H1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. In two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.61 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six 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 B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.62 Å. All B–H bond lengths are 1.22 Å. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six 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 B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH9C3Br3N by Materials Project

C3PNH9Br3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3PNH9Br3 clusters. there are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a rectangular see-saw-like geometry to one N3- and three Br1- atoms. The P–N bond length is 2.40 Å. There are a spread of P–Br bond distances ranging from 2.26–2.47 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to three C+2.67- and one P5+ atom. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH19C6I3N2 by Materials Project

MnC3NH9I3C3H7NH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylazanium molecules and four MnC3NH9I3 clusters. In each MnC3NH9I3 cluster, Mn2+ is bonded to one N3- and three I1- atoms to form MnI3N tetrahedra that share corners with three CH3N tetrahedra. The Mn–N bond length is 2.24 Å. There are a spread of Mn–I bond distances ranging from 2.66–2.70 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnI3N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Mn2+ and three C2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. 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. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSiH11C3Br3N by Materials Project

InSiC3NH11Br3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four InSiC3NH11Br3 clusters. In3+ is bonded to one N3- and three Br1- atoms to form InBr3N tetrahedra that share a cornercorner with one SiC3N tetrahedra. The In–N bond length is 2.25 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) In–Br bond lengths. Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one InBr3N tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.85 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a 2-coordinate geometry to one In3+, one Si4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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 C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH9C3N2Cl3 by Materials Project

SiC3N2H9Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-(trichlorosilyl)-1,2,2-trimethylhydrazine molecules. Si4+ is bonded to one N3- and three Cl1- atoms to form SiNCl3 tetrahedra that share a cornercorner with one CH3N tetrahedra. The Si–N bond length is 1.69 Å. All Si–Cl bond lengths are 2.06 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiNCl3 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+, one C+1.33-, and one N3- atom. The N–N bond length is 1.43 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two C+1.33- and one N3- atom. There are nine 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH21C6N2OF5 by Materials Project

C3H7NH3SiC3NH9F5H2O is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylazanium molecules, four water molecules, and four SiC3NH9F5 clusters. In each SiC3NH9F5 cluster, Si4+ is bonded to one C2- and five F1- atoms to form SiCF5 octahedra that share a cornercorner with one NHC3 tetrahedra. The Si–C bond length is 1.96 Å. There are a spread of Si–F bond distances ranging from 1.73–1.79 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one Si4+, one N3-, and two H1+ atoms to form distorted corner-sharing CSiH2N tetrahedra. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded to three C2- and one H1+ atom to form distorted NHC3 tetrahedra that share a cornercorner with one SiCF5 octahedra. The corner-sharing octahedral tilt angles are 62°. The N–H bond length is 1.04 Å. There are nine 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 C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. 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. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH18C6N2Cl3 by Materials Project

AlC6N2H18Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlC6N2H18Cl3 clusters. Al3+ is bonded to two N3- and three Cl1- atoms to form AlN2Cl3 trigonal bipyramids that share corners with six CH3N tetrahedra. There are one shorter (2.27 Å) and one longer (2.32 Å) Al–N bond lengths. All Al–Cl bond lengths are 2.17 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three C2- atoms to form corner-sharing NAlC3 tetrahedra. In the second N3- site, N3- is bonded to one Al3+ and three C2- atoms to form corner-sharing NAlC3 tetrahedra. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReH12C4O5F by Materials Project

ReC4H12O5F is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReC4H12O5F clusters. Re7+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Re–O bond distances ranging from 1.73–2.37 Å. The Re–F bond length is 1.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the fourth C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and two C2- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two C2- atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH20C7IN by Materials Project

SnC7NH20I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four SnC7NH20 clusters. In each SnC7NH20 cluster, Sn4+ is bonded to four C+2.86- atoms to form SnC4 tetrahedra that share a cornercorner with one NC4 tetrahedra. There are a spread of Sn–C bond distances ranging from 2.16–2.22 Å. There are seven inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C+2.86- site, C+2.86- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C+2.86- site, C+2.86- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C+2.86- site, C+2.86- is bonded to one Sn4+, one N3-, and two H1+ atoms to form distorted corner-sharing CSnH2N tetrahedra. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+2.86- site, C+2.86- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the sixth C+2.86- site, C+2.86- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the seventh C+2.86- site, C+2.86- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded to four C+2.86- atoms to form NC4 tetrahedra that share a cornercorner with one SnC4 tetrahedra. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H21C6N2Cl3 by Materials Project

C6N2H20ClHCl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two salzsaure salzsaure molecules and two C6N2H20Cl clusters. In each C6N2H20Cl cluster, there are six inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. 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 N3- and one Cl1- atom. The H–Cl bond length is 2.09 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.04 Å. 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. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a distorted L-shaped geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2PH20C5N by Materials Project

B2C5PNH20 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four B2C5PNH20 clusters. there are two inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to one P5+, one N3-, and two H+0.90+ atoms. The B–P bond length is 1.95 Å. The B–N bond length is 1.57 Å. Both B–H bond lengths are 1.22 Å. In the second B site, B is bonded to one N3- and three H+0.90+ atoms to form BH3N tetrahedra that share corners with two CH3N tetrahedra. The B–N bond length is 1.61 Å. All B–H bond lengths are 1.23 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.90+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.90+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H+0.90+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one N3- and three H+0.90+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C4- site, C4- is bonded to one N3- and three H+0.90+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded to one B and three C4- atoms to form PBC3 tetrahedra that share a cornercorner with one NB2C2 tetrahedra. N3- is bonded to two B and two C4- atoms to form NB2C2 tetrahedra that share a cornercorner with one PBC3 tetrahedra. There are twenty inequivalent H+0.90+ sites. In the first H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the eleventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the twelfth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the thirteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the fourteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B atom. In the fifteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSi4H38C14Cl by Materials Project

InSi4C14H38Cl is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InSi4C14H38Cl cluster. In3+ is bonded to two C4- and two equivalent Cl1- atoms to form distorted InC2Cl2 tetrahedra that share corners with four SiC4 tetrahedra and an edgeedge with one InC2Cl2 tetrahedra. Both In–C bond lengths are 2.21 Å. There are one shorter (2.65 Å) and one longer (2.67 Å) In–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one InC2Cl2 tetrahedra and a cornercorner with one SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one InC2Cl2 tetrahedra and a cornercorner with one SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one InC2Cl2 tetrahedra and a cornercorner with one SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one InC2Cl2 tetrahedra and a cornercorner with one SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. There are fourteen inequivalent C4- sites. In the first C4- site, C4- is bonded to one In3+, two Si4+, and one H1+ atom to form distorted corner-sharing CInSi2H tetrahedra. The C–H bond length is 1.11 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one In3+, two Si4+, and one H1+ atom to form distorted corner-sharing CInSi2H tetrahedra. The C–H bond length is 1.11 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are thirty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. 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. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a water-like geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Topological electronic properties of silicon

The central role that materials play in human history is exemplified by the three-age division of prehistory into the stone, bronze, and iron ages. References to our present time as the information age or silicon age epitomizes the important role that this semiconducting material came to play in the development of computers and devices that permeate our daily lives. Here we show that the electronic states in silicon have nontrivial topological structures that are captured by a network of Berry flux lines that link at points of high symmetry in the Brillouin zone. Further, This complex network has ice-nodal points where fluxes satisfy ice rules, making silicon a nodal-chain insulator. Fixing the longitudinal momentum parallel to such flux lines yields a two-dimensional Dirac Hamiltonian for the transverse degrees of freedom. Similar to nodal-chain semimetals, we find drumheadlike states in the regions that are delimited by the projections of the bulk Berry flux network on the surface Brillouin zone.

36 MATERIALS SCIENCE↗