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DOE OSTI2020

Materials Data on KRe3Os3(Se4Cl3)2 by Materials Project

KRe3Os3(Se4Cl3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are one shorter (3.10 Å) and five longer (3.12 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.13 Å. In the third K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.14 Å. In the fourth K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.14 Å. There are twelve inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the fourth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the fifth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the sixth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the seventh Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the eighth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the ninth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. There are two shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the tenth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the eleventh Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the twelfth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.42 Å. There are twelve inequivalent Os sites. In the first Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are two shorter (2.51 Å) and two longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.41 Å. In the second Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. All Os–Se bond lengths are 2.52 Å. The Os–Cl bond length is 2.41 Å. In the third Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are one shorter (2.52 Å) and three longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.40 Å. In the fourth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. In the fifth Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.40 Å. In the sixth Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are three shorter (2.52 Å) and one longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.40 Å. In the seventh Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the eighth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. In the ninth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the tenth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the eleventh Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the twelfth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re7+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re7+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Re7+ and two Os atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Re7+ and two Os atoms. In the twenty-second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the twenty-sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re7+ and two Os atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re7+ and two Os atoms. In the twenty-ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the thirtieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the thirty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Os, and one Se2- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Os, and one Se2- atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re7+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Os atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be46Os7 by Materials Project

Be46Os7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.54 Å. All Be–Os bond lengths are 2.51 Å. In the second Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.36–2.50 Å. All Be–Os bond lengths are 2.55 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.35–2.49 Å. All Be–Os bond lengths are 2.54 Å. In the fourth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.33–2.52 Å. All Be–Os bond lengths are 2.53 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.35–2.50 Å. All Be–Os bond lengths are 2.54 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.51 Å. All Be–Os bond lengths are 2.53 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Os atoms to form a mixture of distorted edge and face-sharing BeBe9Os3 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Os atoms to form a mixture of distorted edge and face-sharing BeBe9Os3 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Os bond lengths are 2.51 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.32 Å. Both Be–Os bond lengths are 2.44 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Os atoms. There are a spread of Be–Be bond distances ranging from 2.03–2.37 Å. There are one shorter (2.41 Å) and two longer (2.44 Å) Be–Os bond lengths. In the sixteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.32 Å. Both Be–Os bond lengths are 2.45 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Os atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.36 Å. There are one shorter (2.40 Å) and two longer (2.45 Å) Be–Os bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Os bond lengths are 2.49 Å. In the nineteenth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Be bond length is 2.12 Å. The Be–Os bond length is 2.32 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Be bond length is 2.10 Å. The Be–Os bond length is 2.26 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Os atoms. The Be–Be bond length is 2.01 Å. There are one shorter (2.35 Å) and three longer (2.62 Å) Be–Os bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Os bond length is 2.26 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Os atoms. There are one shorter (2.36 Å) and three longer (2.62 Å) Be–Os bond lengths. In the twenty-fourth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Os bond length is 2.30 Å. In the twenty-fifth Be site, Be is bonded in a 12-coordinate geometry to ten Be and two Os atoms. There are two shorter (2.04 Å) and two longer (2.16 Å) Be–Be bond lengths. There are one shorter (2.41 Å) and one longer (2.44 Å) Be–Os bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Os atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Os2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.15 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.46 Å) Be–Os bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Os atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Os2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.15 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.43 Å) Be–Os bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Os sites. In the first Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Os site, Os is bonded in a 12-coordinate geometry to twelve Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Si3Os)4 by Materials Project

Y3(OsSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.00–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to six Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.04–3.11 Å. There are twelve inequivalent Os+0.25- sites. In the first Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the second Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the third Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the fourth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the fifth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the sixth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the seventh Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the eighth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the ninth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the tenth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the eleventh Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the twelfth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. There are seven inequivalent Si+0.67- sites. In the first Si+0.67- site, Si+0.67- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Os+0.25-, and four Si+0.67- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. The Si–Os bond length is 2.37 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fourth Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fifth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. In the seventh Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Si–Y bond lengths. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C12SO12 by Materials Project

Os4C12SO12 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os4C12SO12 clusters. there are eight inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fourth Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fifth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the sixth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.40 Å. In the seventh Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the eighth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. There are twenty-four 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+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- 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+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- 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 linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- 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+1.50- 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 distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- 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 distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- 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 linear geometry to one Os+1.50- 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 distorted linear geometry to one Os+1.50- 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 linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- 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 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.18 Å) and one longer (3.45 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.19 Å) and one longer (3.49 Å) S–O bond lengths. There are twenty-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. The O–C bond length is 1.16 Å. 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+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- 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+ and one S2- 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 single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os10C23S2O23 by Materials Project

Os(CO)2(OsC3O2)2(Os(CO)3)2Os5C9S2O11 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os(CO)2 clusters, four Os(CO)3 clusters, two Os5C9S2O11 clusters, and four OsC3O2 clusters. In each Os(CO)2 cluster, Os+1.80- is bonded in an L-shaped geometry to two C+2.96+ atoms. Both Os–C bond lengths are 1.92 Å. There are two inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- 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+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os(CO)3 cluster, Os+1.80- is bonded in a 3-coordinate geometry to three C+2.96+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.91 Å. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os5C9S2O11 cluster, there are five inequivalent Os+1.80- sites. In the first Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. In the second Os+1.80- site, Os+1.80- is bonded in a distorted T-shaped geometry to one C+2.96+ and two S2- atoms. The Os–C bond length is 1.91 Å. Both Os–S bond lengths are 2.30 Å. In the third Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fourth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fifth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. There are nine inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- 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 distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. The O–C bond length is 1.16 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each OsC3O2 cluster, Os+1.80- is bonded in a 4-coordinate geometry to three C+2.96+ atoms. There is one shorter (1.76 Å) and two longer (1.93 Å) Os–C bond length. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a single-bond geometry to one Os+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4Os3C10O9 by Materials Project

Os3C10H4O9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os3C10H4O9 clusters. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.12 Å. There is one shorter (1.84 Å) and one longer (1.87 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. Both Os–H bond lengths are 1.86 Å. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
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 POs6C18ClO18 by Materials Project

Os6C18PO18Cl is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os6C18PO18Cl clusters. there are six inequivalent Os+1.33- sites. In the first Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.33 Å. In the second Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.37 Å. In the third Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–P bond length is 2.32 Å. In the fourth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.89–1.94 Å. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.53 Å. In the fifth Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.35 Å. In the sixth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Os–C bond length. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.52 Å. There are eighteen inequivalent C+2.22+ sites. In the first C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. P5+ is bonded in a 6-coordinate geometry to six Os+1.33- atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. Cl1- is bonded in an L-shaped geometry to two Os+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf54Os17 by Materials Project

Hf54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and four Os atoms. The Hf–Hf bond length is 3.27 Å. There are a spread of Hf–Os bond distances ranging from 2.86–3.13 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the third Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.71 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to eleven Hf and four Os atoms. There are a spread of Hf–Hf bond distances ranging from 3.02–3.25 Å. There are two shorter (3.04 Å) and two longer (3.28 Å) Hf–Os bond lengths. In the fifth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.98–3.19 Å. In the sixth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.62–3.03 Å. In the seventh Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.55 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the eighth Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and two Os atoms. There are one shorter (2.65 Å) and one longer (3.04 Å) Hf–Os bond lengths. In the ninth Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.83 Å) and two longer (3.12 Å) Hf–Os bond lengths. In the tenth Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Hf and five Os atoms. There are a spread of Hf–Os bond distances ranging from 2.72–2.87 Å. In the eleventh Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.71–2.80 Å. In the twelfth Hf site, Hf is bonded in a distorted linear geometry to two equivalent Os atoms. Both Hf–Os bond lengths are 2.78 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. Both Os–Os bond lengths are 2.86 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. In the third Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. The Os–Os bond length is 2.95 Å. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Hf atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. In the sixth Os site, Os is bonded in a cuboctahedral geometry to twelve Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr54Os17 by Materials Project

Zr54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 3.03–3.21 Å. In the second Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Zr–Os bond lengths. In the third Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.56 Å) and one longer (2.97 Å) Zr–Os bond lengths. In the fourth Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.79 Å) and one longer (2.95 Å) Zr–Os bond lengths. In the fifth Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.78–2.85 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and two Os atoms. The Zr–Zr bond length is 3.28 Å. There are one shorter (2.69 Å) and one longer (3.06 Å) Zr–Os bond lengths. In the seventh Zr site, Zr is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.63–3.06 Å. In the eighth Zr site, Zr is bonded in a distorted linear geometry to two equivalent Os atoms. Both Zr–Os bond lengths are 2.86 Å. In the ninth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and five Os atoms. Both Zr–Zr bond lengths are 3.22 Å. There are a spread of Zr–Os bond distances ranging from 2.76–2.88 Å. In the tenth Zr site, Zr is bonded in a 4-coordinate geometry to eleven Zr and four Os atoms. There are one shorter (3.11 Å) and four longer (3.31 Å) Zr–Zr bond lengths. There are two shorter (3.12 Å) and two longer (3.32 Å) Zr–Os bond lengths. In the eleventh Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.89 Å) and two longer (3.17 Å) Zr–Os bond lengths. In the twelfth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.89–3.15 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a cuboctahedral geometry to twelve Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.96 Å. In the third Os site, Os is bonded in a 12-coordinate geometry to ten Zr and two equivalent Os atoms. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.83 Å. In the sixth Os site, Os is bonded to ten Zr and two equivalent Os atoms to form distorted edge-sharing OsZr10Os2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5(CO)19 by Materials Project

Os(CO)3(Os(CO)4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os+1.20- is bonded in a T-shaped geometry to three C+2.32+ atoms. There is one shorter (1.89 Å) and two longer (1.94 Å) Os–C bond length. There are three inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.96 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- 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+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- 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+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- 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+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- 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+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Os2 by Materials Project

Ta3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and seven Os atoms. There are two shorter (2.74 Å) and one longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.92–3.29 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and eight Os atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–3.19 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.86 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.85 Å. In the fifth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–2.90 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to seven Os atoms. There are a spread of Ta–Os bond distances ranging from 2.53–2.89 Å. In the seventh Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are a spread of Ta–Os bond distances ranging from 2.84–2.90 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Ta and six Os atoms to form distorted OsTa6Os6 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa6Os6 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.81 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Ta and four equivalent Os atoms to form OsTa8Os4 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa8Os4 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa8Os4 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa6Os6 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa6Os6 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa8Os4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to five Ta and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Os2 by Materials Project

Nb3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to eight Nb and seven Os atoms. There are a spread of Nb–Nb bond distances ranging from 2.75–3.28 Å. There are a spread of Nb–Os bond distances ranging from 2.94–3.27 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to three Nb and eight Os atoms. There are two shorter (2.76 Å) and one longer (2.88 Å) Nb–Nb bond lengths. There are a spread of Nb–Os bond distances ranging from 2.85–3.20 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to two Nb and five Os atoms. The Nb–Nb bond length is 2.65 Å. There are a spread of Nb–Os bond distances ranging from 2.80–3.12 Å. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to two Nb and five Os atoms. The Nb–Nb bond length is 2.65 Å. There are a spread of Nb–Os bond distances ranging from 2.80–3.13 Å. In the fifth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and five Os atoms. Both Nb–Nb bond lengths are 2.55 Å. There are a spread of Nb–Os bond distances ranging from 2.85–2.92 Å. In the sixth Nb site, Nb is bonded in a 2-coordinate geometry to one Nb and seven Os atoms. There are a spread of Nb–Os bond distances ranging from 2.54–2.89 Å. In the seventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and five Os atoms. There are a spread of Nb–Os bond distances ranging from 2.85–2.91 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Nb and six Os atoms to form distorted OsNb6Os6 cuboctahedra that share corners with sixteen OsNb9Os3 cuboctahedra, edges with two equivalent OsNb6Os6 cuboctahedra, and faces with four equivalent OsNb9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.79 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Nb and four equivalent Os atoms to form OsNb8Os4 cuboctahedra that share corners with sixteen OsNb9Os3 cuboctahedra, edges with two equivalent OsNb8Os4 cuboctahedra, and faces with four equivalent OsNb9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Nb and three Os atoms to form distorted OsNb9Os3 cuboctahedra that share corners with eleven OsNb8Os4 cuboctahedra, edges with three equivalent OsNb9Os3 cuboctahedra, and faces with seven OsNb6Os6 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Nb and three Os atoms to form distorted OsNb9Os3 cuboctahedra that share corners with eleven OsNb6Os6 cuboctahedra, edges with three equivalent OsNb9Os3 cuboctahedra, and faces with seven OsNb8Os4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to nine Nb and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os7C19SO19 by Materials Project

(Os(CO)3)3Os4C10SO10 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of six Os(CO)3 clusters and two Os4C10SO10 clusters. In each Os(CO)3 cluster, Os+1.71- is bonded in a 3-coordinate geometry to three C+2.74+ atoms. All Os–C bond lengths are 1.92 Å. There are three inequivalent C+2.74+ sites. In the first C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In each Os4C10SO10 cluster, there are four inequivalent Os+1.71- sites. In the first Os+1.71- site, Os+1.71- is bonded in a distorted rectangular see-saw-like geometry to three C+2.74+ and one S2- atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.48 Å. In the second Os+1.71- site, Os+1.71- is bonded in a 3-coordinate geometry to two C+2.74+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.47 Å. In the third Os+1.71- site, Os+1.71- is bonded in a 3-coordinate geometry to two C+2.74+ and one S2- atom. There is one shorter (1.88 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.42 Å. In the fourth Os+1.71- site, Os+1.71- is bonded in a 4-coordinate geometry to three C+2.74+ and one S2- atom. All Os–C bond lengths are 1.90 Å. The Os–S bond length is 2.50 Å. There are ten inequivalent C+2.74+ sites. In the first C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.74+ site, C+2.74+ is bonded in a linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the tenth C+2.74+ site, C+2.74+ is bonded in a linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 4-coordinate geometry to four Os+1.71- atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os4Pt(CO)15 by Materials Project

Os3PtH2(CO)11Os(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and four Os3PtH2(CO)11 clusters. In each Os(CO)4 cluster, Os+1.50- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.95 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 Os+1.50- 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 Os+1.50- 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 Os+1.50- 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 Os+1.50- and one O2- atom. The C–O bond length is 1.17 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 Os3PtH2(CO)11 cluster, there are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–H bond length is 1.86 Å. In the second Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–H bond length is 1.86 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.40+, and two H1+ atoms. The Os–Pt bond length is 2.76 Å. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Os–H bond length. Pt2- is bonded in a distorted water-like geometry to one Os+1.50- and two C+2.40+ atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Pt–C bond length. There are eleven 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 distorted linear geometry to one Pt2- 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 Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os+1.50- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+1.50- atoms. There are eleven 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗