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Materials Data on Zr4Os2C by Materials Project

Zr4Os2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Os2- atoms. All Zr–Os bond lengths are 2.72 Å. In the second Zr2+ site, Zr2+ is bonded in a 2-coordinate geometry to two equivalent Os2- and two equivalent C4- atoms. Both Zr–Os bond lengths are 2.95 Å. Both Zr–C bond lengths are 2.35 Å. Os2- is bonded in a 12-coordinate geometry to six Zr2+ atoms. C4- is bonded to six equivalent Zr2+ atoms to form corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗
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 NbBOs by Materials Project

NbOsB crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 11-coordinate geometry to six Os2- and five B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.77–2.88 Å. There are a spread of Nb–B bond distances ranging from 2.35–2.71 Å. In the second Nb5+ site, Nb5+ is bonded in a 10-coordinate geometry to four Os2- and six B3- atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Nb–Os bond lengths. There are a spread of Nb–B bond distances ranging from 2.34–2.40 Å. In the third Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to eight Os2- and four B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.80–2.92 Å. There are a spread of Nb–B bond distances ranging from 2.44–2.77 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.24 Å) and one longer (2.58 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.23 Å) and one longer (2.46 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 9-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.26 Å) and one longer (2.45 Å) Os–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, one Os2-, and two B3- atoms. There is one shorter (1.89 Å) and one longer (1.95 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three Nb5+ and six Os2- atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, two Os2-, and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiOs)2 by Materials Project

CeOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Ce–Os bond lengths are 3.22 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.41 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(B3Os4)2 by Materials Project

Y3Os8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Os+1.88- atoms to form YOs12 cuboctahedra that share edges with six equivalent YOs12 cuboctahedra and faces with six equivalent BOs6 pentagonal pyramids. There are four shorter (3.10 Å) and eight longer (3.19 Å) Y–Os bond lengths. In the second Y3+ site, Y3+ is bonded in a 10-coordinate geometry to ten Os+1.88- atoms. There are a spread of Y–Os bond distances ranging from 3.03–3.28 Å. There are three inequivalent Os+1.88- sites. In the first Os+1.88- site, Os+1.88- is bonded in a 4-coordinate geometry to four Y3+ and four B1+ atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Os–B bond lengths. In the second Os+1.88- site, Os+1.88- is bonded in a distorted square co-planar geometry to four Y3+ and four B1+ atoms. There are two shorter (2.21 Å) and two longer (2.26 Å) Os–B bond lengths. In the third Os+1.88- site, Os+1.88- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent B1+ atoms. All Os–B bond lengths are 2.14 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a distorted pentagonal planar geometry to five Os+1.88- atoms. In the second B1+ site, B1+ is bonded to six Os+1.88- atoms to form distorted BOs6 pentagonal pyramids that share edges with three equivalent BOs6 pentagonal pyramids and faces with three equivalent YOs12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsIN5Cl2O by Materials Project

OsICl2(N2)2NO crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of eight ammonia molecules; two nitroxyl molecules; and two OsICl2 sheets oriented in the (0, 0, 1) direction. In each OsICl2 sheet, Os4+ is bonded in a 2-coordinate geometry to one I1- atom. The Os–I bond length is 2.76 Å. I1- is bonded in a 5-coordinate geometry to one Os4+ and four equivalent Cl1- atoms. All I–Cl bond lengths are 3.15 Å. Cl1- is bonded in a distorted linear geometry to two equivalent I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(SiOs)2 by Materials Project

Lu(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded to eight equivalent Os+1.50- atoms to form distorted edge-sharing LuOs8 hexagonal bipyramids. All Lu–Os bond lengths are 3.16 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.39 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BOs)2 by Materials Project

Pr(OsB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms. All Pr–Os bond lengths are 3.06 Å. Os+1.50- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Os–B bond lengths. B is bonded to four equivalent Os+1.50- atoms to form a mixture of distorted corner and edge-sharing BOs4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All K–O bond lengths are 3.16 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(OsO3)2 by Materials Project

CsOs2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form CsO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Cs–O bond lengths are 3.20 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(SiOs)2 by Materials Project

ErOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Er–Os bond lengths are 3.18 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Er3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiOs)2 by Materials Project

HoOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Ho–Os bond lengths are 3.19 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3C10(BrO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CrOsO6 by Materials Project

Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.88 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.00 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Os–O bond lengths are 1.97 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Cr3+, and one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(BOs)2 by Materials Project

Th(OsB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms. All Th–Os bond lengths are 3.04 Å. Os2- is bonded in a 4-coordinate geometry to two equivalent Th4+ and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Os–B bond lengths. B is bonded to four equivalent Os2- atoms to form a mixture of distorted edge and corner-sharing BOs4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(OsO3)2 by Materials Project

Na(OsO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Na–O bond lengths are 3.14 Å. Os+5.50+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. All Os–O bond lengths are 1.93 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Os+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsPt(N2Cl3)2 by Materials Project

OsPt(N2Cl3)2 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four OsPt(N2Cl3)2 ribbons oriented in the (0, 0, 1) direction. Os4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.32 Å) and two longer (2.34 Å) Os–Cl bond lengths. Pt6+ is bonded in a square co-planar geometry to four equivalent N1- atoms. All Pt–N bond lengths are 1.94 Å. N1- is bonded in a distorted L-shaped geometry to one Pt6+ and one Cl1- atom. The N–Cl bond length is 1.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Os4+ and two equivalent N1- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os4+ atom.

36 MATERIALS SCIENCE↗