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DOE OSTI2020

Materials Data on Ba3SmIr2O9 by Materials Project

Ba3SmIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two Ir2O3 clusters and one Ba3SmO6 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 a distorted L-shaped geometry to two equivalent Ir+4.50+ atoms. In the Ba3SmO6 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 distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.38 Å. Sm3+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.31 Å. O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Sm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlGaCl4 by Materials Project

GaAlCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaAlCl4 clusters. Ga is bonded in a 1-coordinate geometry to two Cl atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Ga–Cl bond lengths. Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga and one Al atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one Ga and one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSe3(NF3)2 by Materials Project

N2Se3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N2Se3 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 1.76–1.81 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 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 N2Se3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSe2S(NF3)2 by Materials Project

N2Se2SAsSe2S(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 N2Se2S 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 1.76–1.81 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 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 distorted single-bond geometry to one As2+ atom. In each AsSe2S(NF3)2 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 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 one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ and one F1- atom. The Se–F bond length is 2.70 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms. 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+ and one Se2- 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 N2Se2S 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 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 N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2Te2As by Materials Project

Np2AsTe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Np2AsTe2 cluster. there are two inequivalent Np+3.50+ sites. In the first Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. In the second Np+3.50+ site, Np+3.50+ is bonded in a linear geometry to one As3- and one Te2- atom. The Np–As bond length is 2.67 Å. The Np–Te bond length is 2.81 Å. As3- is bonded in a linear geometry to two Np+3.50+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom. In the second Te2- site, Te2- is bonded in a distorted single-bond geometry to one Np+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCl4F by Materials Project

TaCl4F crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two TaCl4F clusters. Ta5+ is bonded to four Cl1- and two equivalent F1- atoms to form corner-sharing TaCl4F2 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.27 Å) and two longer (2.32 Å) Ta–Cl bond lengths. Both Ta–F bond lengths are 2.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS2NCl8 by Materials Project

SbCl6NS2Cl2 is Modderite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four SbCl6 clusters. In each NS2Cl2 cluster, N1+ is bonded in a distorted bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.01 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. 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 2.40–2.43 Å. There are six 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaI5 by Materials Project

TaI5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaI5 clusters. Ta5+ is bonded to six I1- atoms to form edge-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.66–2.94 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSe3N2Cl7 by Materials Project

SbCl6N2Se3Cl is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two N2Se3Cl clusters and two SbCl6 clusters. In each N2Se3Cl cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two N5+ atoms. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The Se–Cl bond length is 2.29 Å. Cl1- is bonded in a single-bond geometry to one Se2- atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbC(N3Cl2)3 by Materials Project

CN9SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN9 clusters and four SbCl6 clusters. In each CN9 cluster, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.26 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.26 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.26 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 Å. There are six 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3B(HO3)4 by Materials Project

Na4Al3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(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 Na4Al3(SiO4)3 framework, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.36 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2F9 by Materials Project

V2F9 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of two V2F9 clusters. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There is three shorter (1.75 Å) and three longer (2.01 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There is three shorter (1.75 Å) and three longer (2.00 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H10(CF2)3 by Materials Project

C3SbH10SbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight C3SbH10 clusters and eight SbF6 clusters. In four of the C3SbH10 clusters, there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Sb is bonded in a tetrahedral geometry to three C+1.33- and one H1+ atom. The Sb–H bond length is 1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Sb atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In four of the C3SbH10 clusters, there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Sb is bonded in a tetrahedral geometry to three C+1.33- and one H1+ atom. The Sb–H bond length is 1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Sb atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbHC2NCl11 by Materials Project

C2NHCl5SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2NHCl5 clusters and four SbCl6 clusters. In each C2NHCl5 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The C–N bond length is 1.49 Å. All C–Cl bond lengths are 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.31 Å. Both C–Cl bond lengths are 1.67 Å. N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsOF5 by Materials Project

OsOF5 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four OsOF5 clusters. Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.69 Å. There is four shorter (1.88 Å) and one longer (1.90 Å) Os–F bond length. O2- is bonded in a single-bond geometry to one Os7+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS3N2Cl7 by Materials Project

SbCl6N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N2S3Cl clusters and eight SbCl6 clusters. In each N2S3Cl 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 (1.57 Å) and one longer (1.58 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 (1.57 Å) and one longer (1.63 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 2.11 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N5+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom. 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 2.38–2.46 Å. There are six 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 distorted single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3Br6O by Materials Project

Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCl5 by Materials Project

NbCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗