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DOE OSTI2020

Materials Data on SbKr3F11 by Materials Project

Kr2F3KrF2SbF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Kr2F3 clusters, two KrF2 clusters, and two SbF6 clusters. In each Kr2F3 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.09 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.86 Å) and one longer (2.08 Å) Kr–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Kr atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Kr atoms. In the third F site, F is bonded in a single-bond geometry to one Kr atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Kr–F bond length. F is bonded in a single-bond geometry to one Kr atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. There are six 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sb2(KrF4)5 by Materials Project

(Kr2F3)2KrF2(SbF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Kr2F3 clusters, four KrF2 clusters, and eight SbF6 clusters. In each Kr2F3 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.86 Å) and one longer (2.09 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.10 Å) Kr–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Kr atoms. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a single-bond geometry to one Kr atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Kr–F bond length. F is bonded in a single-bond geometry to one Kr atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. There are six 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on S5N2O2F by Materials Project

N2S3S2O2F crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2S3 clusters and eight S2O2F clusters. In each N2S3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+0.20- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+0.20- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S+0.20- sites. In the first S+0.20- site, S+0.20- is bonded in a water-like geometry to two N3+ atoms. In the second S+0.20- site, S+0.20- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S+0.20- site, S+0.20- is bonded in a 1-coordinate geometry to one N3+ atom. In each S2O2F cluster, there are two inequivalent S+0.20- sites. In the first S+0.20- site, S+0.20- is bonded in a distorted trigonal non-coplanar geometry to one S+0.20-, two O2-, and one F1- atom. The S–S bond length is 1.93 Å. Both S–O bond lengths are 1.45 Å. The S–F bond length is 1.76 Å. In the second S+0.20- site, S+0.20- is bonded in a distorted single-bond geometry to one S+0.20- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.20- atom. F1- is bonded in a distorted single-bond geometry to one S+0.20- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2023

An Octacarboxylate-Linked Sodium Metal–Organic Framework with High Porosity

Alkali metal-based metal-organic frameworks (MOFs) with permanent porosity are scarce because of their high tendency to coordinate with solvents such as water. However, these MOFs are lightweight and bear gravimetric benefits for gas adsorption related applications. In this paper, we present the successful construction of a microporous MOF, designated as HIAM-111, built solely on sodium ions using an octacarboxylate linker. The structure of HIAM-111 is based on 8-connected Na4 clusters and exhibits a novel topology with an underlying 3 2 ,4 2 ,8-c net. Remarkably, HAM-111 possesses a robust and highly porous framework, with a BET surface area of 1561 m 2 /g, significantly surpassing that of the previously reported Na-MOFs. Further investigations demonstrate that HIAM-111 is capable of separating C 2 H 2 /CO 2 and purifying C 2 H 4 directly from C 2 H 4 /C 2 H 2 /C 2 H 6 with high adsorption capacities. The current work may shed light on the rational design of robust and porous MOFs based on alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Materials Data on Ba3YIr2O9 by Materials Project

Ba3YIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two Ir2O3 clusters and one Ba3YO6 framework. In each Ir2O3 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ir–O bond lengths are 1.98 Å. O2- is bonded in an L-shaped geometry to two equivalent Ir+4.50+ atoms. In the Ba3YO6 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.38 Å. Y3+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoS3(NCl4)2 by Materials Project

MoNSCl6NS2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoNSCl6 clusters and four NS2Cl2 clusters. In each MoNSCl6 cluster, Mo6+ is bonded in a distorted octahedral geometry to one N4+ and five Cl1- atoms. The Mo–N bond length is 1.80 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.50 Å. N4+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.10 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In each NS2Cl2 cluster, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. 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 AsSeS2(NF3)2 by Materials Project

Se(NS)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AsF6 clusters and eight Se(NS)2 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each Se(NS)2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ 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 N5+ site, N5+ 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 N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlSbI6 by Materials Project

AlSbI6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two AlSbI6 clusters. Al3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Al–I bond distances ranging from 2.50–2.62 Å. Sb3+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sb–I bond distances ranging from 2.76–3.60 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Al3+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Sb3+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Al3Ge3B(HO3)4 by Materials Project

Na4Al3(GeO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(GeO4)3 framework. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3- atom. In the Na4Al3(GeO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.35 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge+3.33+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. O2- is bonded in a trigonal planar geometry to one Na1+, one Al3+, and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AsS3(NF3)2 by Materials Project

N2S3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ 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. In the second N5+ site, N5+ 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AsS3(NF3)2 by Materials Project

N2S3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N2S3 clusters. In each AsF6 cluster, As2+ 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 As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ 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. In the second N5+ site, N5+ 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs4CO4 by Materials Project

Cs4CO4 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Cs4CO4 clusters. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–2.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BH6N by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Ga3Ge3B(HO3)4 by Materials Project

Na4Ga3(GeO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Ga3(GeO4)3 framework. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3- atom. In the Na4Ga3(GeO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. Ge+3.33+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ReHCSN2Cl3O by Materials Project

ReHOCl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CN2S clusters and four ReHOCl3 clusters. In each CN2S cluster, C4+ is bonded in a 1-coordinate geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.60 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. The N–N bond length is 1.29 Å. In the second N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. In each ReHOCl3 cluster, Re7+ is bonded in a 5-coordinate geometry to one H1+, one O2-, and three Cl1- atoms. The Re–H bond length is 1.71 Å. The Re–O bond length is 1.73 Å. There are one shorter (2.26 Å) and two longer (2.31 Å) Re–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Re7+ atom. O2- is bonded in a single-bond geometry to one Re7+ atom. There are three 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 single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiH6ClO7 by Materials Project

Li(H2O)3ClO4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two ClO4 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are two inequivalent O sites. In the first 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 second 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 the Li(H2O)3 ribbon, Li is bonded to six equivalent O atoms to form face-sharing LiO6 octahedra. All Li–O bond lengths are 2.15 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to two equivalent Li and two equivalent H atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Ga3Si3B(HO3)4 by Materials Project

Na4Ga3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Ga3(SiO4)3 framework. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3+ atom. In the Na4Ga3(SiO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗