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DOE OSTI2020

Materials Data on PH15C18INCl2 by Materials Project

(CH)8C10PNH7ICl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twenty methane molecules, four propylene molecules, and four C10PNH7ICl2 clusters. In each C10PNH7ICl2 cluster, there are ten inequivalent C+0.78- sites. In the first C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the fourth C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the fifth C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the sixth C+0.78- site, C+0.78- is bonded in a trigonal planar geometry to two C+0.78- and one P5+ atom. The C–C bond length is 1.40 Å. The C–P bond length is 1.83 Å. In the seventh C+0.78- site, C+0.78- is bonded in a distorted trigonal planar geometry to two C+0.78- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the eighth C+0.78- site, C+0.78- is bonded in a distorted single-bond geometry to one C+0.78- and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C+0.78- site, C+0.78- is bonded in a trigonal planar geometry to two C+0.78- and one P5+ atom. The C–P bond length is 1.82 Å. In the tenth C+0.78- site, C+0.78- is bonded in a trigonal planar geometry to two C+0.78- and one P5+ atom. The C–P bond length is 1.81 Å. P5+ is bonded in a tetrahedral geometry to three C+0.78- and one N3- atom. The P–N bond length is 1.66 Å. N3- is bonded in a 3-coordinate geometry to one P5+, one I1-, and one Cl1- atom. The N–I bond length is 2.34 Å. The N–Cl bond length is 1.74 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.78- atom. I1- is bonded in a linear geometry to one N3- and one Cl1- atom. The I–Cl bond length is 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three silanediol molecules. Si4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Si–O bond lengths are 1.72 Å. O2- is bonded in a distorted single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2C(OCl2)3(HSeOCl)2(SeCl3)2Cl2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two molecular chlorine molecules; four HSeOCl clusters; four SeCl3 clusters; and one Ti2C(OCl2)3 sheet oriented in the (0, 1, 0) direction. In each HSeOCl cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.83 Å. The Se–Cl bond length is 2.50 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Se3+ atom. In each SeCl3 cluster, Se3+ is bonded in a single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. The Cl–Cl bond length is 2.30 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Se3+ and one Cl1- atom. The Cl–Cl bond length is 2.32 Å. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. In the Ti2C(OCl2)3 sheet, Ti4+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Ti–O bond length is 2.71 Å. There are a spread of Ti–Cl bond distances ranging from 2.15–2.47 Å. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Ti4+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2B10H9O by Materials Project

K2B4H4OB5H4BH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, two B5H4 clusters, and two K2B4H4O clusters. In each B5H4 cluster, there are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.74 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.75 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.65 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one B atom. In the second H site, H is bonded in a distorted single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In each K2B4H4O cluster, there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to one O atom. The K–O bond length is 2.66 Å. In the second K site, K is bonded in a 1-coordinate geometry to five H and one O atom. There are a spread of K–H bond distances ranging from 2.67–2.96 Å. The K–O bond length is 2.62 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth H site, H is bonded in a single-bond geometry to one K and one B atom. O is bonded in a bent 120 degrees geometry to two K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru6C18SO20 by Materials Project

(Ru)2Ru4H2SO2(CO)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4H2SO2 clusters. In each Ru4H2SO2 cluster, there are four inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.49 Å. The Ru–O bond length is 2.17 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.51 Å. The Ru–O bond length is 2.15 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.48 Å. The Ru–O bond length is 2.17 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.52 Å. The Ru–O bond length is 2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoHRu(CO)6 by Materials Project

RuCoH(CO)2(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and four RuCoH(CO)2 clusters. In each RuCoH(CO)2 cluster, there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one H1+ atom. The Ru–H bond length is 1.79 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Ru–H bond length. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted T-shaped geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Co–C bond length. The Co–H bond length is 1.71 Å. In the second Co1+ site, Co1+ is bonded in a 3-coordinate geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.78 Å) Co–C bond length. The Co–H bond length is 1.75 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ 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 water-like geometry to two Ru2+ atoms. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Ru2+ and two Co1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH14C2(NO2)4 by Materials Project

(CO(NH2)2)2Te(OH)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight urea molecules and four Te(OH)6 clusters. In each Te(OH)6 cluster, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.94 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3N by Materials Project

NH3 is Ammonia-like structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia molecules. N3- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. All N–H bond lengths are 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2C by Materials Project

CH2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four methane molecules. C2- is bonded in a distorted water-like geometry to two equivalent H1+ atoms. Both C–H bond lengths are 1.10 Å. H1+ is bonded in a single-bond geometry to one C2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13Se2N3O8 by Materials Project

H2N3H9Se2O7H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrogen molecules, four water molecules, and four N3H9Se2O7 clusters. In each N3H9Se2O7 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one Se2- and one O2- atom. The N–Se bond length is 2.28 Å. The N–O bond length is 1.19 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H1+, one Se2-, and one O2- atom. The N–H bond length is 1.03 Å. The N–Se bond length is 1.95 Å. The N–O bond length is 1.40 Å. In the third N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.77 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 1.80–2.07 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N+2.33+ and two O2- atoms. Both Se–O bond lengths are 1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N+2.33+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH6S(NO5)2 by Materials Project

N2Te(OH)6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfuric acid molecules, and four Te(OH)6 clusters. In each Te(OH)6 cluster, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.93 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4N3O10 by Materials Project

Hg3OHgNO3(NO3)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules, eight nitrooxymercury molecules, and eight Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.14 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.11 Å. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. O2- is bonded in a trigonal planar geometry to three Hg+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C4IN(OF)2 by Materials Project

N(CH3)4I(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four I(OF)2 clusters. In each I(OF)2 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. I1- is bonded in a see-saw-like geometry to two O2- and two equivalent F1- atoms. Both I–F bond lengths are 2.06 Å. F1- is bonded in a single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiBr2 by Materials Project

SiBr2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four dibromosilane molecules. Si4- is bonded in a distorted water-like geometry to two equivalent Br2+ atoms. Both Si–Br bond lengths are 2.23 Å. Br2+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si10(H3C)19 by Materials Project

Si5(CH3)9(Si(CH3)2)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten dimethylsilane molecules and two Si5(CH3)9 clusters. In each Si5(CH3)9 cluster, there are five inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one Si and one C atom. The Si–Si bond length is 2.48 Å. The Si–C bond length is 1.92 Å. In the second Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with nine CSiH3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.47 Å. In the third Si site, Si is bonded in a water-like geometry to one Si and two C atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the fourth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. All Si–C bond lengths are 1.89 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. There are nine inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accurate, Uncertainty-Aware Classification of Molecular Chemical Motifs from Multimodal X-ray Absorption Spectroscopy

Accurate classification of molecular chemical motifs from experimental measurement is an important problem in molecular physics, chemistry, and biology. In this work, we present neural network ensemble classifiers for predicting the presence (or lack thereof) of 41 different chemical motifs on small molecules from simulated C, N, and O K-edge X-ray absorption near-edge structure (XANES) spectra. Our classifiers not only achieve class-balanced accuracies of more than 0.95 but also accurately quantify uncertainty. Here, we also show that including multiple XANES modalities improves predictions notably on average, demonstrating a “multimodal advantage” over any single modality. In addition to structure refinement, our approach can be generalized to broad applications with molecular design pipelines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Single-colony MALDI mass spectrometry imaging reveals spatial differences in metabolite abundance between natural and cultured Trichodesmium morphotypes

Trichodesmium, a globally significant N 2 -fixing marine cyanobacterium, forms extensive surface blooms in nutrient-poor ocean regions. These blooms consist of a dynamic assemblage of Trichodesmium species that form distinct colony morphotypes and are inhabited by diverse microorganisms. Trichodesmium colony morphotypes vary in ecological niche, nutrient uptake, and organic molecule release, differentially impacting ocean carbon and nitrogen biogeochemical cycles. Here, we assessed the poorly studied spatial abundance of metabolites within and between three morphologically distinct Trichodesmium colonies collected from the Red Sea. We also compared these results with two morphotypes of the cultivable Trichodesmium strain IMS101. Using matrix-assisted laser desorption/ionization (MALDI) mass spectrometry imaging (MSI) coupled with liquid extraction surface analysis (LESA) tandem mass spectrometry (MS2), we identified and localized a wide range of small metabolites associated with single-colony Trichodesmium morphotypes. Our untargeted MALDI-MSI approach revealed 80 unique features (metabolites) shared between Trichodesmium morphotypes. Discrimination analysis showed spatial variations in 57 shared metabolites, accounting for 62% of the observed variation between morphotypes. The greatest variations in metabolite abundance were observed between the cultured morphotypes compared to the natural colony morphotypes, suggesting substantial differences in metabolite production between the cultivable strain IMS101 and the naturally occurring colony morphotypes that the cultivable strain is meant to represent. This study highlights the variations in metabolite abundance between natural and cultured Trichodesmium morphotypes and provides valuable insights into metabolites common to morphologically distinct Trichodesmium colonies, offering a foundation for future targeted metabolomic investigations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Assessing Collision Cross Section Calibration Strategies for Traveling Wave-Based Ion Mobility Separations in Structures for Lossless Ion Manipulations

The collision cross section (CCS) is an important property that aids in the structural characterization of molecules. Here, we investigated the CCS calibration accuracy with traveling waves ion mobility spectrometry (TWIMS) separations in structures for lossless ion manipulations (SLIM) using three sets of calibrants. A series of singly negatively-charged phospholipids and bile acids were calibrated in nitrogen buffer gas using two different TW waveform profiles (square and sine) and amplitudes (20 V0-p, 25 V0-p, and 30 V 0-p ). The calibration errors for the three calibrant sets Agilent tuning mixture and polyalanine, and one assembled in-house showed negligible differences using a sine-shaped TW waveform. Furthermore, calibration errors were all within 1-2 % of the DTIMS measurements, with lower errors for sine waveforms, presumably due to the lower average and maximum fields experienced by ions. Finally, ultrahigh resolution multi-pass (long path length) SLIM TWIMS demonstrated improved CCS calibration for phospholipid and bile acid isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗