Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic bonding”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on As4Se3 by Materials Project

As4Se3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5,7-triselena-1,2,4,6-tetrarsatricyclo[2.2.1.0^{2,6}]heptane molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All As–Se bond lengths are 2.41 Å. In the third As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuC3N2O5 by Materials Project

NNCuCO(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two NNCuCO clusters. In each NNCuCO cluster, Cu2+ is bonded in a distorted single-bond geometry to one O2- atom. The Cu–O bond length is 2.02 Å. C4+ is bonded in a 1-coordinate geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.23 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N2- site, N2- is bonded in a 1-coordinate geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BH6 by Materials Project

(Li3BH5)2H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule and one Li3BH5 sheet oriented in the (0, 1, 0) direction. In the Li3BH5 sheet, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to one B3- and one H atom. The Li–B bond length is 2.30 Å. The Li–H bond length is 1.89 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Li–H bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–H bond length. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Li–H bond length. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–1.96 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 2-coordinate geometry to one Li1+ and two H atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second H site, H is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H site, H is bonded in a single-bond geometry to one B3- atom. In the fourth H site, H is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the fifth H site, H is bonded in a single-bond geometry to one B3- atom. In the sixth H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.77 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the eighth H site, H is bonded in a single-bond geometry to one B3- atom. In the ninth H site, H is bonded in an L-shaped geometry to one Li1+ and one H atom. In the tenth H site, H is bonded in a 4-coordinate geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The overlapping fragment approach for non-orthogonal configuration interaction with fragments

The non-orthogonal configuration interaction with fragments (NOCI-F) approach is extended opening the possibility to study intramolecular processes and materials with covalent or ionic lattices. So far, NOCI-F has been applied to study intermolecular energy and electron transfer employing ensembles of fragments that do not have atoms or bonds in common. The here presented approach divides the target system into two overlapping fragments that share one or more atoms and/or one or more bonds. After the construction of a collection of (multiconfigurational) fragment wave functions in a state specific optimization procedure, the fragment wave functions are combined to form many-electron basis functions for the non-orthogonal configuration interaction of the whole system. The orbitals in the overlapping fragment are defined by a corresponding orbital transformation of the fragment orbitals through a singular value decomposition. The overlapping fragments approach is first illustrated for a model system and then used to highlight some possible applications of NOCI with overlapping fragments. In conclusion, the results of excited state diffusion in transition metal oxide, intramolecular singlet fission and magnetic interactions in organic biradicals and ionic compounds are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on C3N by Materials Project

C3N is BCT5 structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ethanamine, n-methylene- molecules. there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ atom. The C–C bond length is 1.35 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.22 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. N3- is bonded in a bent 150 degrees geometry to two C1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of eight methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.35 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb14S5 by Materials Project

Nb14S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.69 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the fourth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.51 Å. In the fifth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.48 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.77 Å. In the seventh Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Nb–S bond lengths. In the eighth Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–S bond lengths. In the ninth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.75 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Nb–S bond lengths. In the eleventh Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.70 Å. In the twelfth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.58 Å. In the thirteenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. All Nb–S bond lengths are 2.55 Å. In the fourteenth Nb site, Nb is bonded to five S atoms to form distorted edge-sharing NbS5 trigonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.59 Å. There are five inequivalent S sites. In the first S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the second S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the third S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fourth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al10(Cu2O7)3 by Materials Project

Al10(Cu2O7)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted single-bond geometry to one O2- atom. The Cu–O bond length is 2.10 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.03–2.55 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.17 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with nine AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.50 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eleven AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with eight AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.12 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Al–O bond distances ranging from 1.74–1.92 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with five AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–O bond distances ranging from 1.73–1.89 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.77 Å) and two longer (1.81 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with five AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Al–O bond distances ranging from 1.74–1.92 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with five AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two equivalent Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+ and two equivalent Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H4C4N3O by Materials Project

CuH2(C2N)2Cu3C3N4H5OCHO crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two methanol molecules; two Cu3C3N4H5O clusters; and one CuH2(C2N)2 ribbon oriented in the (0, 1, 0) direction. In each Cu3C3N4H5O cluster, there are three inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted single-bond geometry to one H1+ atom. The Cu–H bond length is 1.65 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one H1+ atom. There are one shorter (2.06 Å) and one longer (2.11 Å) Cu–N bond lengths. The Cu–H bond length is 1.66 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.91–2.26 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. In the second C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.43 Å. There is one shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu+1.50+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Cu+1.50+ and one C1+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Cu+1.50+ and one O2- atom. The N–O bond length is 1.22 Å. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one Cu+1.50+, one C1+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to two Cu+1.50+ atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. O2- is bonded in a single-bond geometry to one N3- atom. In the CuH2(C2N)2 ribbon, Cu+1.50+ is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The Cu–N bond length is 2.01 Å. There is one shorter (1.89 Å) and one longer (2.00 Å) Cu–H bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.14 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. In the third C1+ site, C1+ is bonded in a water-like geometry to one N3- and one H1+ atom. The C–N bond length is 1.37 Å. The C–H bond length is 1.12 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C1+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Cu+1.50+ and two C1+ atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cu+1.50+ and one C1+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cu+1.50+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C7I3N4 by Materials Project

C14N8I3(I)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C14N8I3 clusters and two I clusters. In each C14N8I3 cluster, there are seven inequivalent C+2.14+ sites. In the first C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.59 Å. In the second C+2.14+ site, C+2.14+ is bonded in a distorted bent 150 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the third C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.47 Å. In the fourth C+2.14+ site, C+2.14+ is bonded in a distorted bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.39 Å) C–N bond length. In the fifth C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the sixth C+2.14+ site, C+2.14+ is bonded in a distorted trigonal planar geometry to two N3- and one I1- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–I bond length is 2.11 Å. In the seventh C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+2.14+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.14+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three C+2.14+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two C+2.14+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 3.55 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one C+2.14+ and one I1- atom. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.88 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Br7 by Materials Project

Bi6Br7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are nine inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.39 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form distorted BiBr7 pentagonal bipyramids that share a cornercorner with one BiBr6 octahedra and edges with two equivalent BiBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–Br bond distances ranging from 2.78–3.29 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.24 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form edge-sharing BiBr7 pentagonal bipyramids. There are a spread of Bi–Br bond distances ranging from 2.76–3.13 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr7 pentagonal bipyramid and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.78–3.06 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.42 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Bi–Br bond lengths. In the ninth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted L-shaped geometry to two equivalent Br1- atoms. Both Bi–Br bond lengths are 3.62 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to four Bi+1.17+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Bi+1.17+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.17+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi+1.17+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS4N3 by Materials Project

N2NSAs(S)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; four NSAs clusters; and two S ribbons oriented in the (0, 1, 0) direction. In each NSAs cluster, As5+ is bonded in a distorted single-bond geometry to one N1+ atom. The As–N bond length is 1.68 Å. N1+ is bonded in a distorted linear geometry to one As5+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a single-bond geometry to one N1+ atom. In each S ribbon, there are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both S–S bond lengths are 2.04 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBiC6(N3O2)2 by Materials Project

FeBi(CN)6(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules; four iron molecules; and four Bi(CN)6 clusters. In each Bi(CN)6 cluster, there are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. Bi3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.39 Å) and two longer (2.63 Å) Bi–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one C+3.33+ and one Bi3+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C+3.33+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4N4ClOF20 by Materials Project

N4Te4OClF20 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. N3+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 2.06 Å. Te+2.75+ is bonded to six F1- atoms to form corner-sharing TeF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Te–F bond distances ranging from 1.90–2.23 Å. O2- is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both O–Cl bond lengths are 3.32 Å. There are four shorter (3.18 Å) and four longer (3.19 Å) O–F bond lengths. Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent N3+ and two equivalent O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Te+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KOsBr4NO2 by Materials Project

KOsNO2(Br)4 is Cubane-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules and four KOsNO2 clusters. In each KOsNO2 cluster, K1+ is bonded in a distorted single-bond geometry to one O2- atom. The K–O bond length is 2.84 Å. Os4+ is bonded in a linear geometry to one N3- and one O2- atom. The Os–N bond length is 1.91 Å. The Os–O bond length is 1.75 Å. N3- is bonded in a linear geometry to one Os4+ and one O2- atom. The N–O bond length is 1.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Os4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPBrO8 by Materials Project

CaPO4BrO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four BrO4 clusters and two CaPO4 sheets oriented in the (1, 0, 0) direction. In each BrO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one Br atom. The O–Br bond length is 2.49 Å. Br is bonded in a linear geometry to two equivalent O atoms. In each CaPO4 sheet, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.51 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Ca and one P atom.

36 MATERIALS SCIENCE↗