Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cl”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(ClO4)3 by Materials Project

Y(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.38 Å) and three longer (2.51 Å) Y–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on I(ClO)4 by Materials Project

(O2)2ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and two ICl4 clusters. In each ICl4 cluster, I is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) I–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(ClO7)2 by Materials Project

FeO6(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two chebi:30649 molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRe6Se5Cl7O3 by Materials Project

KRe6Se5O3Cl7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The K–O bond length is 3.14 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.34 Å. There are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.59 Å. The Re–O bond length is 2.15 Å. The Re–Cl bond length is 2.40 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to two Se2-, two O2-, and one Cl1- atom to form distorted edge-sharing ReSe2ClO2 square pyramids. There are one shorter (2.55 Å) and one longer (2.67 Å) Re–Se bond lengths. There are one shorter (2.15 Å) and one longer (2.21 Å) Re–O bond lengths. The Re–Cl bond length is 2.39 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–O bond length is 2.13 Å. The Re–Cl bond length is 2.40 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 2.03 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Re–Cl bond lengths. In the fifth Re+3.67+ site, Re+3.67+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.63 Å. There are one shorter (2.39 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the sixth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.49 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 1.99 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Re+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBi2Te2BrCl4 by Materials Project

AlBi2Te2BrCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one BiTe3Br2Cl octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Te2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.02 Å. There are one shorter (3.36 Å) and one longer (3.39 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.30–3.61 Å. In the second Bi3+ site, Bi3+ is bonded to three Te2-, two Br1-, and one Cl1- atom to form distorted BiTe3Br2Cl octahedra that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent BiTe3Br2Cl octahedra. There are a spread of Bi–Te bond distances ranging from 3.01–3.03 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.75 Å) and one longer (3.77 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.66–4.18 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.97–4.19 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2Cl4O7 by Materials Project

(WO3Cl2)4O2 crystallizes in the orthorhombic Ccce space group. The structure is zero-dimensional and consists of eight water molecules and four WO3Cl2 clusters. In each WO3Cl2 cluster, W is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of W–O bond distances ranging from 1.73–2.15 Å. There are one shorter (2.37 Å) and one longer (2.43 Å) W–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a single-bond geometry to one W atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one W atom. In the second Cl site, Cl is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO5 by Materials Project

O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Np3H8Cl7O10 by Materials Project

K4Np3H8O10Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.74 Å) and one longer (3.01 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.36 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. There are a spread of K–Cl bond distances ranging from 3.13–3.42 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. There are a spread of K–Cl bond distances ranging from 3.14–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of K–O bond distances ranging from 2.90–3.35 Å. There are a spread of K–Cl bond distances ranging from 3.21–3.66 Å. There are three inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.83–2.62 Å. There are a spread of Np–Cl bond distances ranging from 2.81–2.89 Å. In the second Np5+ site, Np5+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.87–2.53 Å. There are a spread of Np–Cl bond distances ranging from 2.82–2.89 Å. In the third Np5+ site, Np5+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Np–O bond distances ranging from 1.83–2.58 Å. There are a spread of Np–Cl bond distances ranging from 2.80–2.90 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two Np5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Np5+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Np5+ and two H1+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two K1+ and two equivalent Np5+ atoms to form distorted edge-sharing ClK2Np2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Np5+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Np5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Np5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Np5+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two K1+ and one Np5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(ClO4)3 by Materials Project

Tb(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.39 Å) and three longer (2.51 Å) Tb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Si5(ClO10)2 by Materials Project

Ca10Si5(O10Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.75 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca site, Ca is bonded to four O and two equivalent Cl atoms to form distorted CaCl2O4 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. There are one shorter (2.85 Å) and one longer (2.86 Å) Ca–Cl bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. There are one shorter (2.91 Å) and one longer (3.03 Å) Ca–Cl bond lengths. In the fourth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaCl2O4 octahedra, corners with three SiO4 tetrahedra, edges with three equivalent CaO7 hexagonal pyramids, an edgeedge with one CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. In the fifth Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two CaCl2O4 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one CaO7 hexagonal pyramid, edges with three equivalent CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.75 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two CaCl2O4 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaCl2O4 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–75°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaCl2O4 octahedra, edges with two equivalent CaO7 hexagonal pyramids, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one ClCa5 square pyramid, a cornercorner with one OCa3Si trigonal pyramid, and edges with two equivalent OCa3Si tetrahedra. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent ClCa5 square pyramids, a cornercorner with one OCa3Si tetrahedra, and edges with two equivalent OCa3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. Cl is bonded to five Ca atoms to form ClCa5 square pyramids that share corners with two equivalent OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and edges with two equivalent ClCa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2PbCl2O7 by Materials Project

PbH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four PbH2O7Cl2 clusters. Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.42 Å) and two longer (2.64 Å) Pb–O bond lengths. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a distorted water-like geometry to one Pb and two equivalent H atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one Cl atom. The O–Cl bond length is 1.53 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrW2ClO10 by Materials Project

ZrW2O10Cl crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the second Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. The W–Cl bond length is 2.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W and one Cl atom. The O–Cl bond length is 2.47 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one W atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one W atom. In the ninth O site, O is bonded in a linear geometry to one Zr and one W atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Zr, one W, and one Cl atom. The O–Cl bond length is 2.36 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one W atom. Cl is bonded in a 3-coordinate geometry to one W and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one SnCl2 sheet oriented in the (1, 0, 0) direction. In the SnCl2 sheet, Sn is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.61–3.02 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo6Cl13 by Materials Project

Mo6AgCl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are one shorter (2.46 Å) and four longer (2.49 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.50 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.49 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.58 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.60 Å. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.63–2.74 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Mo2+ and one Ag1+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13Pb3Cl7O19 by Materials Project

Pb3Bi13O19Cl7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.22 Å) and two longer (2.43 Å) Pb–O bond lengths. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.34 Å. There are two shorter (3.19 Å) and two longer (3.23 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. There are two shorter (3.27 Å) and two longer (3.29 Å) Bi–Cl bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.75 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. Both Bi–Cl bond lengths are 3.26 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.51 Å. Both Bi–Cl bond lengths are 3.43 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.38 Å. There are two shorter (3.29 Å) and two longer (3.43 Å) Bi–Cl bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.48 Å. There are two shorter (3.00 Å) and two longer (3.37 Å) Bi–Cl bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.37 Å. There are two shorter (3.12 Å) and two longer (3.24 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.27 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.47 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.22 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with two equivalent OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with five OBiPb3 tetrahedra. In the second O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with six OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and an edgeedge with one OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with four OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 tetrahedra that share corners with five OBi2Pb2 tetrahedra, edges with two equivalent OBi2Pb2 tetrahedra, and edges with two equivalent OBiPb3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 trigonal pyramids that share corners with five OBi2Pb2 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBiPb3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(Cl3O)2 by Materials Project

SbCl6O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two oxygen molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.40 Å) and two longer (2.41 Å) Sb–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Direct Evidence of Visible Light-Induced Homolysis in Chlorobis(2,9-dimethyl-1,10-phenanthroline)copper(II)

Developments in the field of photoredox catalysis that leveraged the long-lived excited states of Ir(III) and Ru(II) photosensitizers to enable radical coupling processes paved the way for explorations of synthetic transformations that would otherwise remain unrealized. While first row transition metal photocatalysts have not been as extensively investigated, valuable synthetic transformations covering broad scopes of olefin functionalization have been recently reported featuring photoactivated chlorobis(phenanthroline) Cu(II) complexes. In this study, the photochemical processes underpinning the catalytic activity of [Cu(dmp) 2 Cl]Cl (dmp = 2,9-dimethyl-1,10-phenanthroline) were studied. The combined results from static spectroscopic measurements and conventional photochemistry, ultrafast transient absorption, and electron paramagnetic resonance spin trapping experiments strongly support blue light (λ ex = 427 or 470 nm)-induced Cu–Cl homolytic bond cleavage in [Cu(dmp) 2 Cl] + occurring in <100 fs. On the basis of electronic structure calculations, this bond-breaking photochemistry corresponds to the Cl → Cu(II) ligand-to-metal charge transfer transition, unmasking a Cu(I) species [Cu(dmp) 2 ] + and a Cl atom, thereby serving as a departure point for both Cu(I)- or Cu(II)-based photoredox transformations. No net photochemistry was observed through direct excitation of the ligand-field transitions in the red (λ ex = 785 or 800 nm), and all combined experiments indicated no evidence of Cu–Cl bond cleavage under these conditions. As a result, the underlying visible light-induced homolysis of a metal–ligand bond yielding a one-electron-reduced photosensitizer and a radical species may form the basis for novel transformations initiated by photoinduced homolysis featuring in situ-formed metal–substrate adducts utilizing first row transition metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effect of the chlorine substitution position of the end-group on intermolecular interactions and photovoltaic performance of small molecule acceptors

The structure–property relationships of small molecular acceptors (SMAs) are a key issue in the molecular design of new-generation acceptor materials for further improving the device efficiencies of polymer solar cells (PSCs). Herein, three couples of SMA isomers were synthesized, based on three central fused ring units and two 1,1-dicyanomethylene-3-indanone (IC) isomer electron-withdrawing terminal units with chlorine substitutions in different positions of its benzene ring: Cl-1 with chlorine on the same side as a C=O group of IC and Cl-2 with chlorine on the same side as the CN groups of IC. Through systematical investigation, we found that the chlorine substitution position of the terminal groups has a regular and significant influence on the molecular packing and photovoltaic performance of the SMAs. The molecular packing behavior of the SMAs is closely related to and determined by the configuration of their terminal groups, no matter which central fused ring of the SMAs is used. In particular, the Cl-1-based SMAs possess a stronger crystallinity with long range ordering packing in their molecular plane direction, while the more abundant and stereoscopic π–π intermolecular interaction in the Cl-2-based SMAs promotes the molecules to form three-dimensional charge transporting channels and leads to their red-shifted absorption and higher electron mobilities. Therefore, the Cl-2-based PSCs exhibit a higher power conversion efficiency (PCE) compared to that of the Cl-1-based devices, and the best PCE of a Cl-2 SMA-based PSC reached 16.42%. These results highlight the importance of the investigation of intermolecular interactions, packing and the arrangement of the SMAs in the solid-state, which may provide direct insights for exploring the relationship between the molecular structure and property of the photovoltaic materials. Moreover, we envision that if fragments such as end groups or side chains with more diverse molecular interactions are added into the design and the subsequent synthesis of the SMAs, this may be beneficial to promoting molecular π–π accumulation and further improving the molecular order, forming suitable molecular packing and morphology in the resulting blend films, and finally affecting the efficiency of the PSCs.

14 SOLAR ENERGY↗