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DOE OSTI2020

Materials Data on Th7Os3 by Materials Project

Th7Os3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted water-like geometry to two equivalent Os atoms. Both Th–Os bond lengths are 2.87 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are two shorter (2.89 Å) and one longer (3.05 Å) Th–Os bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Os atoms. All Th–Os bond lengths are 2.95 Å. Os is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3OsI3 by Materials Project

Pr3I3Os crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Os and four I atoms to form distorted PrOs2I4 octahedra that share corners with four equivalent PrOs3I3 octahedra and edges with eight PrOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. Both Pr–Os bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Os and five I atoms. The Pr–Os bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Os and three I atoms to form a mixture of distorted edge and corner-sharing PrOs3I3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Pr–Os bond lengths are 2.92 Å. There are one shorter (3.50 Å) and two longer (3.61 Å) Pr–I bond lengths. Os is bonded to six Pr atoms to form OsPr6 octahedra that share corners with four equivalent IPr5 trigonal bipyramids, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. There are three inequivalent I sites. In the first I site, I is bonded to five Pr atoms to form distorted IPr5 trigonal bipyramids that share corners with four equivalent OsPr6 octahedra, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO7 by Materials Project

Na2OsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.75–1.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Os atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na and one Os atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Os atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsXe2O3F14 by Materials Project

Xe2OsO3F14 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Xe2OsO3F14 clusters. Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.44 Å. Os is bonded in a distorted octahedral geometry to three O and three F atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There are one shorter (2.00 Å) and two longer (2.09 Å) Os–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Os atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Os atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two equivalent Xe atoms. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO8 by Materials Project

Na2OsO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent OsO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent OsO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Os is bonded to five O atoms to form OsO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.91 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Os atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Os atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Os atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Os atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB6(Os2Rh)3 by Materials Project

Ti2FeB6(Os2Rh)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 2-coordinate geometry to eight Os2- and four B1- atoms. There are a spread of Ti–Os bond distances ranging from 2.76–2.82 Å. There are a spread of Ti–B bond distances ranging from 2.36–2.67 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.74 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to four equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.73 Å. There are two shorter (2.21 Å) and one longer (2.42 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.71 Å. There are two shorter (2.21 Å) and one longer (2.40 Å) Os–B bond lengths. Fe3+ is bonded in a distorted L-shaped geometry to four B1- atoms. There are two shorter (2.09 Å) and two longer (2.71 Å) Fe–B bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six B1- atoms. There are two shorter (2.21 Å) and four longer (2.31 Å) Rh–B bond lengths. In the second Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four Os2- and six B1- atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.45 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, six Os2-, and one Fe3+ atom. In the second B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Os2-, two equivalent Fe3+, four equivalent Rh3+, and one B1- atom. The B–B bond length is 2.07 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, two Os2-, four Rh3+, and one B1- atom. The B–B bond length is 1.89 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to six Rh3+ and three B1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7Ir2Os by Materials Project

OsIr2Sn7 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are six shorter (2.78 Å) and two longer (2.79 Å) Os–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.79–2.81 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.78–2.83 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Os, one Ir, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.85–3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to three Ir and four Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to one Os, two Ir, and four Sn atoms. There are one shorter (2.85 Å) and one longer (3.10 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Os and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Os7N19 by Materials Project

K15Os7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–2.91 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four OsN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.71–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.83 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two OsN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.73–2.97 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.01 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.65–3.45 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.29 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.25 Å. In the fourteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.59–2.97 Å. In the fifteenth K1+ site, K1+ is bonded to eight N3- atoms to form distorted KN8 hexagonal bipyramids that share corners with two equivalent OsN4 tetrahedra and edges with six OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.83–3.49 Å. In the sixteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.33 Å. There are seven inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.79–1.99 Å. In the second Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with three OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.92 Å. In the third Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN8 hexagonal bipyramid, corners with three OsN4 tetrahedra, and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.77–2.01 Å. In the fourth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.89 Å. In the fifth Os6+ site, Os6+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.77–1.96 Å. In the sixth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There is two shorter (1.82 Å) and two longer (1.87 Å) Os–N bond length. In the seventh Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.81–1.88 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and two Os6+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three K1+ and two Os6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Os6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Os6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five K1+ and one Os6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Os6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four K1+ and one Os6+ atom. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four K1+ and two Os6+ atoms. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to four K1+ and two Os6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two Os6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6OsI10 by Materials Project

Tb6OsI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.04–3.37 Å. In the second Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.71 Å. There are a spread of Tb–I bond distances ranging from 3.05–3.40 Å. In the third Tb site, Tb is bonded to one Os and five I atoms to form a mixture of edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.11–3.35 Å. Os is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Tb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Tb atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Elucidating Gas Reduction Effects of Organosilicon Additives in Lithium-Ion Batteries

Lithium-ion batteries (LIBs) with nonaqueous liquid electrolytes are prone to gas generation at elevated voltages and temperatures, degrading battery performance and posing serious safety risks. Organosilicon (OS) additives are an emerging candidate solution for gassing problems in LIBs, but a detailed understanding of their functional mechanisms remains elusive. In this work, we present a combined computational and experimental study to elucidate the gasreducing effects of OS additives. Cell volume measurements and gas chromatography–mass spectrometry reveal that OS additives can substantially reduce gas evolution in LIBs, particularly CO 2 regardless of source. Through density functional theory calculations, we identify multiple plausible pathways for CO 2 evolution, including (1) nucleophile-induced ring-opening of ethylene carbonate (EC) and the subsequent electro-oxidation and (2) direct electro-oxidation of lithium carbonate (Li 2 CO 3 ). Correspondingly, we find that OS additives function via two primary mechanisms: (1) scavenging of nucleophiles such as superoxide (O 2 •– ), peroxide (O 2 2– ), and carbonate ion (CO 3 2– ); (2) oligomerization with ethylene carbonate oxide ion and ethylene dicarbonate ion. Moreover, we discover that OS additives possess strong lithium coordination affinity, which helps further reduce the nucleophilic reaction energies and hence increases their nucleophile-scavenging efficiency. Finally, we provide a mechanistic interpretation for the enhanced gasreduction effects observed with fluorinated OS compounds, corroborated by surface analysis results from X-ray photoelectron spectroscopy. Our study offers the first molecular-level insights into how OS additives contribute to reduced gas formation in LIBs, paving the way for improved safety and performance of LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on LaOs2 by Materials Project

LaOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All La–Os bond lengths are 3.22 Å. Os+1.50- is bonded to six equivalent La3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra. All Os–Os bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeOs2 by Materials Project

CeOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All Ce–Os bond lengths are 3.16 Å. Os+1.50- is bonded to six equivalent Ce3+ and six equivalent Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsCe6Os6 cuboctahedra. All Os–Os bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrOs2 by Materials Project

PrOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All Pr–Os bond lengths are 3.21 Å. Os+1.50- is bonded to six equivalent Pr3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsPr6Os6 cuboctahedra. All Os–Os bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3C9S2O9 by Materials Project

Os3C9S2O9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os3C9S2O9 clusters. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Os–S bond lengths. In the second Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Os–S bond lengths. In the third Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 trigonal bipyramids. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.44 Å) and one longer (2.47 Å) Os–S bond lengths. There are nine inequivalent C+3.11+ sites. In the first C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+3.11+ site, C+3.11+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Os2- atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2Pt(CO)10 by Materials Project

(Os(CO)4)2Pt(CO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and two Pt(CO)2 clusters. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- 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+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- 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+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Pt(CO)2 cluster, Pt2- is bonded in a distorted water-like geometry to two C+2.40+ atoms. Both Pt–C bond lengths are 1.91 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3C12(IO6)2 by Materials Project

Os(CO)4(OsC4O4I)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and four OsC4O4I clusters. In each Os(CO)4 cluster, Os2- is bonded in a square co-planar geometry to four C+2.67+ atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os2- 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 Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two 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 each OsC4O4I cluster, Os2- is bonded in a 4-coordinate geometry to four C+2.67+ and one I1- atom. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. The Os–I bond length is 2.82 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 Os2- 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 Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- 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 Os2- 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. I1- is bonded in a 1-coordinate geometry to one Os2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3C9Se2O9 by Materials Project

Os3C9Se2O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Os3C9Se2O9 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+3.11+ and two Se2- atoms. All Os–C bond lengths are 1.91 Å. There are one shorter (2.58 Å) and one longer (2.60 Å) Os–Se bond lengths. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+3.11+ and two Se2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Os–C bond length. There are one shorter (2.55 Å) and one longer (2.56 Å) Os–Se bond lengths. In the third Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+3.11+ and two Se2- atoms. There is one shorter (1.88 Å) and two longer (1.92 Å) Os–C bond length. There are one shorter (2.55 Å) and one longer (2.57 Å) Os–Se bond lengths. There are nine inequivalent C+3.11+ sites. In the first C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+3.11+ site, C+3.11+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os2- and four O2- atoms. There are a spread of Se–O bond distances ranging from 3.40–3.70 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Os2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2OsO5 by Materials Project

K2OsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.89 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.33 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.40 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.23 Å. In the seventh K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three OsO5 trigonal bipyramids and edges with two OsO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.65–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the tenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.31 Å. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.15 Å. There are six inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the third Os8+ site, Os8+ is bonded to five O2- atoms to form distorted OsO5 trigonal bipyramids that share a cornercorner with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.76–1.83 Å. In the fourth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the fifth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the sixth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the eighth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the thirtieth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra.

36 MATERIALS SCIENCE↗