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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B10H13 by Materials Project

B13H17(BH)4B3H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B13H17 clusters, and four B3H5 clusters. In each B13H17 cluster, there are thirteen inequivalent B sites. In the first B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the seventh B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the ninth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the tenth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the eleventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.34 Å. In the twelfth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the thirteenth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are seventeen inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in an L-shaped geometry to two B atoms. In the eleventh H site, H is bonded in a single-bond geometry to one B atom. In the twelfth H site, H is bonded in a single-bond geometry to one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fourteenth H site, H is bonded in a single-bond geometry to one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixteenth H site, H is bonded in a single-bond geometry to one B atom. In the seventeenth H site, H is bonded in a single-bond geometry to one B atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2C12(NF3)3 by Materials Project

V2F9(C4N)3 is Sodium arsenide structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of six C4N clusters and two V2F9 clusters. In each C4N cluster, there are four inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.70 Å. In the second C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.46 Å. In the third C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the fourth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. N3- is bonded in a 3-coordinate geometry to four C+0.67+ atoms. In each V2F9 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.78–2.05 Å. In the second V5+ site, V5+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.78–2.05 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the seventh F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles and doubles with the perturbative triples method [CCSD(T)F12¯] for high-spin states of open-shell species. The approach is based on the conventional open-shell CCSD formalism [M. Saitow et al., J. Chem. Phys. 146, 164105 (2017)] utilizing the domain local pair-natural orbitals (DLPNO) framework. The use of spin-independent set of pair-natural orbitals ensures exact agreement with the closed-shell formalism reported previously, with only marginally impact on the cost (e.g., the open-shell formalism is only 1.5 times slower than the closed-shell counterpart for the C160H322 n-alkane, with the measured size complexity of ≈1.2). Evaluation of coupled-cluster energies near the complete-basis-set (CBS) limit for open-shell systems with more than 550 atoms and 5000 basis functions is feasible on a single multi-core computer in less than 3 days. The aug-cc-pVTZ DLPNO-CCSD(T)F12¯ contribution to the heat of formation for the 50 largest molecules among the 348 core combustion species benchmark set [J. Klippenstein et al., J. Phys. Chem. A 121, 6580–6602 (2017)] had root-mean-square deviation (RMSD) from the extrapolated CBS CCSD(T) reference values of 0.3 kcal/mol. For a more challenging set of 50 reactions involving small closed- and open-shell molecules [G. Knizia et al., J. Chem. Phys. 130, 054104 (2009)], the aug-cc-pVQ(+d)Z DLPNO-CCSD(T)F12¯ yielded a RMSD of ∼0.4 kcal/mol with respect to the CBS CCSD(T) estimate.

Kumar, Ashutosh (ORCID:0000000175896030)↗
DOE OSTI2020

Materials Data on Tc3C4NCl6 by Materials Project

(TcCl2)3C4N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four C4N clusters and four TcCl2 clusters. In each C4N cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. N3- is bonded in a 4-coordinate geometry to four C4+ atoms. In each TcCl2 cluster, there are three inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.30–2.37 Å. In the second Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Tc–Cl bond lengths. In the third Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.31–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tc+2.33- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7ClO7 by Materials Project

H7O3ClO4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ClO4 clusters and eight H7O3 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H7O3 cluster, there are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6PtN2ClO5 by Materials Project

PtN2H6OClO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four PtN2H6O clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each PtN2H6O cluster, there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a rectangular see-saw-like geometry to two N and two O2- atoms. Both Pt–N bond lengths are 2.07 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Pt–O bond length. In the second Pt5+ site, Pt5+ is bonded in a rectangular see-saw-like geometry to two N and two O2- atoms. Both Pt–N bond lengths are 2.07 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Pt–O bond length. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Pt5+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Pt5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiB11H10C4F11 by Materials Project

BSiC3H9FB5CHF5(FB1)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty boron monofluoride molecules, four B5CHF5 clusters, and four BSiC3H9F clusters. In each B5CHF5 cluster, there are five inequivalent B+1.91+ sites. In the first B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the second B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.73 Å. The B–F bond length is 1.37 Å. In the third B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fourth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fifth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. C4- is bonded in a 1-coordinate geometry to five B+1.91+ and one H1+ atom. The C–H bond length is 1.09 Å. H1+ is bonded in a single-bond geometry to one C4- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In each BSiC3H9F cluster, B+1.91+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.45 Å. Si4- is bonded in a trigonal pyramidal geometry to three C4- and one F1- atom. All Si–C bond lengths are 1.85 Å. The Si–F bond length is 1.96 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. There are nine 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. F1- is bonded in a bent 150 degrees geometry to one B+1.91+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of heteroatom incorporation on electronic communication in metal chalcogenide nanoclusters

Metal chalcogenide nanoclusters (NC), specifically of type TM 6 E 8 (L) 6 (TM = transition metal, E = chalcogen, L = ligand) have garnered attention in recent years as promising catalysts and biosensors due to their remarkable electronic and magnetic properties, as well as their ability to undergo supramolecular assembly into 2D materials. Furthermore, the undercoordinated metal chalcogenide NCs have shown distinct surface reactivity, which is strongly dependent on the composition of the TM core. The differences in the reactivity of the undercoordinated species have been attributed to differences in ligand binding energies. Although ligand binding energies in homometallic NCs have been extensively studied, little is known about the effect of heteroatoms in the core on the strength of ligand binding in metal chalcogenide NCs. In this work, we provide new insights into this topic by examining the relative stability of [Co 6−x Fe x S 8 (PEt 3 ) 6 ] + (x = 0–6) NCs towards fragmentation using collision energy-resolved collision-induced dissociation (CID) experiments. We observe that the ligand binding energy gradually decreases until four Fe atoms are incorporated into the cluster core and then gradually increases until all the Co atoms are replaced with Fe. This experimental trend was compared with the results of density functional theory (DFT) calculations, which indicate drastic differences in the electronic communication between Co and Fe atoms in the TM core. By understanding the effect of heteroatom incorporation on ligand binding energy to the NC core, our work provides important insights into the effect of atom-by-atom substitution on the functional properties of tunable nanostructures.

Havenridge, Shana [Argonne National Laboratory (AN↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si10(H3O5)3Si10H11O15 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Si10(H3O5)3 cluster and one Si10H11O15 cluster. In the Si10(H3O5)3 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.77–1.86 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–2.25 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.89 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–2.11 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.73–1.97 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.68–1.75 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–2.10 Å. In the eighth Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.72 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.99 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.94 Å. There are nine 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 1.02 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth 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 ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom. In the Si10H11O15 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–1.97 Å. In the second Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.68–1.98 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–2.14 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.92 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.92 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.90 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.88 Å. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. There are eleven inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1- site, H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the ninth 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 tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.04 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H4 by Materials Project

B9H11(BH2)2BH crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B9H11 clusters, and four BH2 clusters. In each B9H11 cluster, there are nine inequivalent B sites. In the first B site, B is bonded in a distorted L-shaped geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. In the second B site, B is bonded in a 1-coordinate geometry to five B and one H atom. There are a spread of B–B bond distances ranging from 1.61–1.75 Å. The B–H bond length is 1.49 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B site, B is bonded in a distorted water-like geometry to two H atoms. Both B–H bond lengths are 1.28 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.18 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a bent 120 degrees geometry to two B atoms. In the ninth H site, H is bonded in a distorted L-shaped geometry to two B atoms. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in a water-like geometry to two B atoms. In each BH2 cluster, there are two inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2N5F11 by Materials Project

(N2)5(Sb2F11)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2 clusters and eight Sb2F11 clusters. In each N2 cluster, there are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 120 degrees geometry to two N+0.20+ atoms. Both N–N bond lengths are 1.28 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one N+0.20+ atom. The N–N bond length is 1.13 Å. In the third N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. The N–N bond length is 1.13 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13 by Materials Project

B3H5B6H7BH crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, sixteen B3H5 clusters, and eight B6H7 clusters. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In each B6H7 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.73 Å. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the third B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si10(H3O5)3Si10H11O15 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Si10(H3O5)3 cluster and one Si10H11O15 cluster. In the Si10(H3O5)3 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.88 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.99 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–2.01 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.09 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.81–1.94 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.75 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–2.14 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.89 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.94 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.91 Å. There are nine 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 1.00 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1- atom. In the Si10H11O15 cluster, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.73–1.99 Å. In the second Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (2.01 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.04 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.13 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.68–1.95 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.92 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.87 Å. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.49 Å. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to one H1- and three O2- atoms. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are eleven inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth 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 (1.69 Å) H–O bond length. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the eleventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Si4+ and three H1- atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H29Pd3S3N9O10 by Materials Project

PdN4H12PdH9S(NO)3PdH6S2(NO3)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two PdH6S2(NO3)2 clusters, two PdH9S(NO)3 clusters, and two PdN4H12 clusters. In each PdH6S2(NO3)2 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to two N+1.22- and two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Pd–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Pd–S bond lengths. There are two inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 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 N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are six 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 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 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 S2- atom. In each PdH9S(NO)3 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to three N+1.22- and one S2- atom. There are a spread of Pd–N bond distances ranging from 2.08–2.13 Å. The Pd–S bond length is 2.27 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There is one shorter (1.50 Å) and two longer (1.51 Å) S–O bond length. There are three 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 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 each PdN4H12 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to four N+1.22- atoms. There are a spread of Pd–N bond distances ranging from 2.06–2.08 Å. There are four inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC2Br3N by Materials Project

HgBr2C2NBr crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two mercuric bromide molecules, eight C2NBr clusters, and two HgBr2 clusters. In each C2NBr cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.90 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C2+ atoms. Br1- is bonded in a single-bond geometry to one C2+ atom. In each HgBr2 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.45–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ 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 B10H13CSN by Materials Project

(BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. Both B–H bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13CSN by Materials Project

(BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. There is one shorter (1.38 Å) and one longer (1.40 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗