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DOE OSTI2020

Materials Data on AsXe2F9 by Materials Project

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Xe atoms. In eight of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Br3N(O2F5)2 by Materials Project

NO2(OBrF3)2BrF4 is beta Plutonium-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four BrF4 clusters; and eight OBrF3 clusters. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.83–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In each OBrF3 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 1.82–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2BrF15 by Materials Project

Sb2F11BrF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BrF4 clusters and four Sb2F11 clusters. In each BrF4 cluster, Br5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.74 Å) and two longer (1.80 Å) Br–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. 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 5°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 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 5°. 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 distorted 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 linear 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 Re2SCl12 by Materials Project

Re2Cl9SCl3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Re2Cl9 clusters and two SCl3 clusters. In each Re2Cl9 cluster, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.34 Å) and three longer (2.41 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.30 Å) and three longer (2.45 Å) Re–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In each SCl3 cluster, S2- is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF16 by Materials Project

XeF5Sb2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb2F11 clusters and two XeF5 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF13 by Materials Project

XeF2Sb2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb2F11 clusters and two XeF2 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two Sb atoms. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.03 Å. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Binding of noble gas atoms by superhalogens

Because of their closed shells, noble gas (Ng) atoms (Ng = Ne, Ar, Kr, and Xe) seldom take part in chemical reactions, yet finding such mechanisms not only is of scientific interest but also has practical significance. Following a recent work by Mayer et al. [Proc. Natl. Acad. Sci. U. S. A. 116, 8167–8172 (2019)] on the room temperature binding of Ar to a superelectrophilic boron site embedded in a negative ion complex, B 12 (CN) 11 - , we have systematically studied the effect of cluster size and terminal ligands on the interaction of Ng by focusing on B 12 X 11 (Ng) (X = H, CN, and BO) and B 12 X 10 (Ng) 2 (X = CN and BO) whose stabilities are governed by the Wade–Mingos rule and on C 5 BX 5 (Ng) (X = H, F, and CN) and C 4 B 2 (CN) 4 (Ng) 2 whose stabilities are governed by the Huckel’s aromaticity rule. Our conclusion, based on density functional theory, is that both the cluster size and the terminal ligands matter—the interaction between the cluster and the Ng atoms becomes stronger with increasing cluster size and the electron affinity of the terminal ligands. Our studies also led to a counter-intuitive finding—removing multiple terminal ligands can enable electrophilic centers to bind multiple Ng atoms simultaneously without compromising their binding strength.

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

Materials Data on AuS5N5Cl4 by Materials Project

AuCl4(NS)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AuCl4 clusters and two NS clusters. In each AuCl4 cluster, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each NS cluster, there are three inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+1.80+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Se3S3(NF3)4 by Materials Project

Se(NS)2AsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four Se(NS)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsSe2S(NF3)2 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ and one F1- atom. The Se–F bond length is 2.77 Å. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N+3.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each Se(NS)2 cluster, there are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(NO)3 by Materials Project

NAgNAg(N2O3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two Ag(N2O3)2 clusters and two NAgN clusters. In each Ag(N2O3)2 cluster, Ag1+ is bonded in a 4-coordinate geometry to two equivalent N+1.67+ and two equivalent O2- atoms. Both Ag–N bond lengths are 2.11 Å. Both Ag–O bond lengths are 2.78 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Ag1+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In each NAgN cluster, Ag1+ is bonded in a linear geometry to two equivalent N+1.67+ atoms. Both Ag–N bond lengths are 2.09 Å. N+1.67+ is bonded in a single-bond geometry to one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2AsAuXeF14 by Materials Project

XeAuAsF3Sb2F11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and four XeAuAsF3 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeAuAsF3 cluster, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.67 Å. Au is bonded in a linear geometry to one Xe and one As atom. The Au–As bond length is 2.35 Å. As is bonded in a 4-coordinate geometry to one Au and three F atoms. All As–F bond lengths are 1.72 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3H24C12(Br4O3)2 by Materials Project

ZnBr5Zn2C12H24(O2Br)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Zn2C12H24(O2Br)3 clusters and one ZnBr5 cluster. In each Zn2C12H24(O2Br)3 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Zn–O bond distances ranging from 2.10–2.29 Å. The Zn–Br bond length is 2.45 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to one O2- and three Br1- atoms. The Zn–O bond length is 2.16 Å. There are a spread of Zn–Br bond distances ranging from 2.35–2.51 Å. There are twelve inequivalent C+0.83- sites. In the first C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fourth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the sixth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the seventh C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the eighth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the ninth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the tenth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the eleventh C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the twelfth C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are twenty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.83- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.83- atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two C+0.83- atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the ZnBr5 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.37–2.52 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ and one Br1- atom. The Br–Br bond length is 2.93 Å. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted linear geometry to two Br1- atoms. The Br–Br bond length is 2.41 Å. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS4(NCl)5 by Materials Project

TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In each TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.27–2.49 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSCl7 by Materials Project

FeCl4SCl3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two FeCl4 clusters and four SCl3 clusters. In each FeCl4 cluster, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.22–2.50 Å. In the second Fe3+ site, Fe3+ is bonded to five Cl1- atoms to form distorted edge-sharing FeCl5 trigonal bipyramids. There are a spread of Fe–Cl bond distances ranging from 2.21–2.50 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Fe3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In each SCl3 cluster, S4+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.01–2.04 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Tunable Multivariate Metal–Organic Framework as a Platform for Designing Photocatalysts

Catalysts for photochemical reactions underlie many foundations in our lives, from natural light harvesting to modern energy storage and conversion, including processes such as water photolysis by TiO 2 . Recently, metal–organic frameworks (MOFs) have attracted large interest within the chemical research community, as their structural variety and tunability yield advantages in designing photocatalysts to address energy and environmental challenges. Here, we report a series of novel multivariate metal–organic frameworks (MTV-MOFs), denoted as MTV-MIL-100. They are constructed by linking aromatic carboxylates and AB 2 OX 3 bimetallic clusters, which have ordered atomic arrangements. Synthesized through a solvent-assisted approach, these ordered and multivariate metal clusters offer an opportunity to enhance and fine-tune the electronic structures of the crystalline materials. Moreover, mass transport is improved by taking advantage of the high porosity of the MOF structure. Combining these key advantages, MTV-MIL-100(Ti,Co) exhibits a high photoactivity with a turnover frequency of 113.7 mol H2 gcat. –1 min –1 , a quantum efficiency of 4.25%, and a space time yield of 4.96 × 10 –5 in the photocatalytic hydrolysis of ammonia borane. Bridging the fields of perovskites and MOFs, this work provides a novel platform for the design of highly active photocatalysts.

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

Materials Data on SbCl2F3 by Materials Project

SbCl4Sb2Cl2F9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb2Cl2F9 clusters and four SbCl4 clusters. In each Sb2Cl2F9 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.10 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are nine 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 distorted bent 150 degrees geometry to two Sb5+ atoms. 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 single-bond geometry to one Sb5+ atom. 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 each SbCl4 cluster, Sb5+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.27 Å) and one longer (2.28 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P5HC(NCl6)3 by Materials Project

CHCl2P4N3Cl10PCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight dichloromethane molecules, eight P4N3Cl10 clusters, and eight PCl6 clusters. In each P4N3Cl10 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.54 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH32C8N4Cl7 by Materials Project

((CH3)2NH2)2C4N2H16ClSbCl6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two SbCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent H1+ atoms. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.59–2.83 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗