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DOE OSTI2020

Materials Data on AuF5 by Materials Project

AuF5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AuF5 clusters. Au5+ is bonded to six F1- atoms to form edge-sharing AuF6 octahedra. There are a spread of Au–F bond distances ranging from 1.91–2.07 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Au5+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Au5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCl3 by Materials Project

GaCl3 is Copper structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two GaCl3 clusters. Ga3+ is bonded to four Cl1- atoms to form edge-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.12–2.34 Å. There are three 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 an L-shaped geometry to two equivalent Ga3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaBr3 by Materials Project

GaBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two GaBr3 clusters. Ga3+ is bonded to four Br1- atoms to form edge-sharing GaBr4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.50 Å) Ga–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaI3 by Materials Project

GaI3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two GaI3 clusters. Ga3+ is bonded to four I1- atoms to form edge-sharing GaI4 tetrahedra. There are a spread of Ga–I bond distances ranging from 2.52–2.72 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB4(H9O8)2 by Materials Project

MgB4H16O15H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and one MgB4H16O15 cluster. In the MgB4H16O15 cluster, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuF5 by Materials Project

RuF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two RuF5 clusters. Ru5+ is bonded to six F1- atoms to form corner-sharing RuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Ru–F bond distances ranging from 1.84–2.05 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.87 Å. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ru5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.87 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.84 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. The F–Ru bond length is 1.84 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ru5+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsF5 by Materials Project

OsF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two OsF5 clusters. Os5+ is bonded to six F1- atoms to form corner-sharing OsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Os–F bond distances ranging from 1.86–2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.89 Å. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Os5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.89 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.86 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. The F–Os bond length is 1.86 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Os5+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Os5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH13Cl2O7 by Materials Project

ScH11O6H2OCl2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, four water molecules, and two ScH11O6 clusters. In each ScH11O6 cluster, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4S9Br4 by Materials Project

V4S9Br4 crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and two V4S9 clusters. In each V4S9 cluster, V4+ is bonded to five S2- atoms to form a mixture of face and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent V4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe6(OF5)6 by Materials Project

UTe6(OF5)6 is Protactinium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two UTe6(OF5)6 clusters. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All U–O bond lengths are 2.07 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 9°. The Te–O bond length is 1.91 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 10°. The Te–O bond length is 1.91 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U6+ and one Te6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InI3 by Materials Project

InI3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two InI3 clusters. In3+ is bonded to four I1- atoms to form edge-sharing InI4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.89 Å) In–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeI4 by Materials Project

TeI4 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four TeI4 clusters. Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCl5 by Materials Project

NbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 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 2.28–2.60 Å. There are five 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 single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBr5 by Materials Project

TaBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl4 by Materials Project

MoCl4 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one MoCl4 cluster. Mo4+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoCl5 by Materials Project

MoCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four MoCl5 clusters. Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.54 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms.

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 UCl5 by Materials Project

UCl5 is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UCl5 clusters. U5+ is bonded to six Cl1- atoms to form edge-sharing UCl6 octahedra. There are a spread of U–Cl bond distances ranging from 2.47–2.73 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent U5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom.

36 MATERIALS SCIENCE↗