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DOE OSTI2020

Materials Data on Ga3Sb7(S4Cl7)2 by Materials Project

GaCl4Ga2Sb7(S4Cl5)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two Ga2Sb7(S4Cl5)2 clusters and two GaCl4 clusters. In each Ga2Sb7(S4Cl5)2 cluster, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.23 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.24 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.65–3.02 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. There are one shorter (2.40 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.57 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.61 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. There are one shorter (2.42 Å) and one longer (3.28 Å) Sb–Cl bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are ten 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 Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3PWC15BrO15 by Materials Project

WFe(CO)4Fe2C6O6BrP(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphine molecules, four tungsten molecules, four Fe(CO)4 clusters, and four Fe2C6O6Br clusters. In each Fe(CO)4 cluster, Fe+2.67+ is bonded in a distorted see-saw-like geometry to four C+0.80+ atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.84 Å. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted single-bond geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In each Fe2C6O6Br cluster, there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a distorted trigonal pyramidal geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.47 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a distorted see-saw-like geometry to three C+0.80+ and one Br1- atom. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. The Fe–Br bond length is 2.46 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.80+ site, C+0.80+ is bonded in a distorted linear geometry to one Fe+2.67+ and one O2- atom. The C–O bond length is 1.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. Br1- is bonded in a 3-coordinate geometry to two Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3WC6O6F17 by Materials Project

WSbF6(CO)6Sb2F11 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two Sb2F11 clusters, and two WSbF6 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+0.33- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In each WSbF6 cluster, W6+ is bonded in a single-bond geometry to one F1- atom. The W–F bond length is 2.14 Å. Sb+0.33- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one W6+ and one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom.

36 MATERIALS SCIENCE↗
NASA NTRS1974

A study of the possible characteristics of a low-altitude electron layer in the Martian atmosphere

The apparent diurnal Martian surface pressure variations, as deduced from radio occultation experiments, is discussed and explained as possibly arising from the effect of a low-altitude electron layer. Possible source and loss mechanisms for the low altitude electron layer are presented and discussed. Time dependent differential equations describing the electron layer are derived, and then integrated to investigate the electron distribution resulting from several processes that might occur in the atmosphere. It is concluded that the source mechanism is the sublimation of alkali atoms from a permanent dust layer, and that the dominant loss process must involve CO2 clustering about the alkali atoms. An electron layer is developed which explains the apparent diurnal surface pressure variation.

Wallio, H. A.↗
DOE OSTI2020

Materials Data on HOs6C18S2O19 by Materials Project

Os(CO)4Os5C14HS2O15 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two Os5C14HS2O15 clusters. In each Os(CO)4 cluster, Os+1.17- is bonded in a rectangular see-saw-like geometry to four C+2.67+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.95 Å. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each Os5C14HS2O15 cluster, there are five inequivalent Os+1.17- sites. In the first Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+, one S2-, and one O2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. The Os–S bond length is 2.51 Å. The Os–O bond length is 2.17 Å. In the second Os+1.17- site, Os+1.17- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.36 Å. In the third Os+1.17- site, Os+1.17- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two S2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are one shorter (2.44 Å) and one longer (2.46 Å) Os–S bond lengths. In the fourth Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+, one S2-, and one O2- atom. There are two shorter (1.88 Å) and one longer (2.14 Å) Os–C bond lengths. The Os–S bond length is 2.46 Å. The Os–O bond length is 2.18 Å. In the fifth Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+ and two S2- atoms. There are a spread of Os–C bond distances ranging from 1.89–2.08 Å. Both Os–S bond lengths are 2.47 Å. There are fourteen inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to two Os+1.17- and one O2- atom. The C–O bond length is 1.19 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Os+1.17- atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Os+1.17- atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Os+1.17- and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2I3O2 by Materials Project

CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2V9MoH35(N2O19)2 by Materials Project

(Na(H2O)5)2V9MoO28(NH4)3NH3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, three ammonium molecules, one Na(H2O)5 cluster, and one V9MoO28 cluster. In the Na(H2O)5 cluster, there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. There are twenty 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth 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 nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the V9MoO28 cluster, there are nine inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.25 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.42 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the sixth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.34 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.47 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.31 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded in a water-like geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-sixth O site, O is bonded to five V and one Mo atom to form edge-sharing OV5Mo octahedra. In the twenty-seventh O site, O is bonded in a single-bond geometry to one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIF5 by Materials Project

SbF6Sb3(IF7)2(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four Sb3(IF7)2 clusters, and four SbF6 clusters. In each Sb3(IF7)2 cluster, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (1.97 Å) and two longer (2.27 Å) Sb–F bond lengths. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.01 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.01 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.66 Å. In the second I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.65 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one I 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 single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb and one I atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. 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 1.91–1.95 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted 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 Hf3(Bi5Cl9)2 by Materials Project

Hf3BiCl18(Bi)9 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two Bi clusters and two Hf3BiCl18 clusters. In each Bi cluster, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.24 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.13 Å) and one longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Bi atoms. In each Hf3BiCl18 cluster, Hf is bonded in an octahedral geometry to six Cl atoms. There are a spread of Hf–Cl bond distances ranging from 2.38–2.56 Å. Bi is bonded in a trigonal planar geometry to three equivalent Cl atoms. All Bi–Cl bond lengths are 2.75 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to one Hf and one Bi atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(BiCl)4 by Materials Project

(Bi)4GaCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six Bi clusters and twelve GaCl4 clusters. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.19 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.09 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In each GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Au(Xe2F11)2 by Materials Project

Xe4Au(Sb2F11)2 crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight Sb2F11 clusters and four Xe4Au 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 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 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 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 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 Xe4Au cluster, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. In the second Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.84 Å. In the third Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.77 Å. Au is bonded in a square co-planar geometry to four Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H19C6I2NCl4 by Materials Project

C6P2NH19ICl2ICl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2NH19ICl2 clusters and four ICl2 clusters. In each C6P2NH19ICl2 cluster, there are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.78 Å. All C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fourth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fifth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the sixth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three C+3.33- and one N3- atom to form corner-sharing PC3N tetrahedra. The P–N bond length is 1.68 Å. In the second P5+ site, P5+ is bonded to three C+3.33- and one N3- atom to form corner-sharing PC3N tetrahedra. The P–N bond length is 1.68 Å. N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.05 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.14 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.52 Å) and one longer (2.64 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one H1+ and one I1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom. In each ICl2 cluster, I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.56 Å) and one longer (2.61 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom.

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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.

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Materials Data on ZnH18Ru2Br7N6 by Materials Project

Ru2H18(N2Br)3ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Ru2H18(N2Br)3 clusters and two ZnBr4 clusters. In each Ru2H18(N2Br)3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are two shorter (2.13 Å) and one longer (2.14 Å) Ru–N bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Ru–Br bond lengths. In the second Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ru–N bond lengths. There are two shorter (2.56 Å) and one longer (2.60 Å) Ru–Br bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are ten 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In each ZnBr4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.48 Å. There are three 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+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.

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Materials Data on InC4Br7N4 by Materials Project

InBr6C4N4Br crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four C4N4Br clusters and four InBr6 clusters. In each C4N4Br cluster, there are two 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 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.32 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.40 Å. Br1- is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. In each InBr6 cluster, In3+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.

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Materials Data on ZrC8(NCl3)2 by Materials Project

ZrCl6CC4NC3N crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two methane molecules; two C4N clusters; and two ZrCl6 clusters. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.76 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each ZrCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.

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Materials Data on GaCo(Mo3O20)2 by Materials Project

Co(MoO4)6GaO12(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules, one Co(MoO4)6 cluster, and one GaO12 cluster. In the Co(MoO4)6 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.68 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.54 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the GaO12 cluster, Ga is bonded in a distorted linear geometry to six O atoms. There are two shorter (1.73 Å) and four longer (2.55 Å) Ga–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one Ga atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

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