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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2Te4ClO12 by Materials Project

Fe2Te4O12Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.96 Å. The Te–Cl bond length is 3.11 Å. In the second Te5+ site, Te5+ is bonded in a distorted see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.02 Å. The Te–Cl bond length is 3.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te5+ and two equivalent Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.35 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Te5+ atom. Cl1- is bonded in a 12-coordinate geometry to four Te5+ and ten O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(Nb2Cl5)3 by Materials Project

Cs(Nb2Cl5)3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.39–3.56 Å. There are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.84 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.74 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.73 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.74 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.47 Å) and one longer (2.76 Å) Nb–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Cs1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni15Cl16 by Materials Project

Ni15Cl16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ni+1.07+ sites. In the first Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.53 Å. In the second Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–Cl bond distances ranging from 2.35–2.48 Å. In the third Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.52 Å. In the fourth Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.51 Å. In the fifth Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.47 Å) Ni–Cl bond lengths. In the sixth Ni+1.07+ site, Ni+1.07+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.53 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ni+1.07+ atoms to form ClNi5 square pyramids that share corners with four equivalent ClNi6 octahedra, corners with five ClNi5 square pyramids, and edges with eight ClNi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with two equivalent ClNi6 octahedra, corners with four equivalent ClNi5 square pyramids, edges with eight ClNi6 octahedra, and edges with four equivalent ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with six ClNi6 octahedra, edges with six ClNi6 octahedra, and edges with six ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with two equivalent ClNi6 octahedra, corners with four equivalent ClNi5 square pyramids, edges with eight ClNi6 octahedra, and edges with four ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with six ClNi6 octahedra, edges with six ClNi6 octahedra, and edges with six ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Cl1- site, Cl1- is bonded to five Ni+1.07+ atoms to form ClNi5 square pyramids that share corners with four equivalent ClNi6 octahedra, corners with five ClNi5 square pyramids, and edges with eight ClNi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the seventh Cl1- site, Cl1- is bonded to six Ni+1.07+ atoms to form ClNi6 octahedra that share corners with six ClNi6 octahedra, edges with six ClNi6 octahedra, and edges with six ClNi5 square pyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2SbTe4Cl7 by Materials Project

Ga2SbTe4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.38 Å) Ga–Cl bond lengths. Sb3+ is bonded in a distorted see-saw-like geometry to four Te+0.50- atoms. There are a spread of Sb–Te bond distances ranging from 2.87–3.21 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Te+0.50- and two Cl1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (3.63 Å) and one longer (3.95 Å) Te–Cl bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a 8-coordinate geometry to two Te+0.50- and six Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.72–4.05 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.15 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ and two Te+0.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te+0.50- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Os(Se2Cl)2 by Materials Project

Re2Os(Se2Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re2Os(Se2Cl)2 sheet oriented in the (1, -1, 0) direction. there are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2- and five Se2- atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are one shorter (2.53 Å) and three longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.49 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.50–2.58 Å. The Re–Cl bond length is 2.51 Å. In the fourth Re6+ site, Re6+ is bonded in a 1-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.52–2.56 Å. The Re–Cl bond length is 2.37 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, 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 2.37 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, 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 2.37 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+ and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re6+ and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+ and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re6+ and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re6+ and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+, one Os2-, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4Cl10 by Materials Project

BaSr4Cl10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are six shorter (3.14 Å) and two longer (3.22 Å) Ba–Cl bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.09 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of corner and edge-sharing ClBa3Sr tetrahedra. All Cl–Ba bond lengths are 3.14 Å. The Cl–Sr bond length is 3.05 Å. In the second Cl1- site, Cl1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form ClBaSr3 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClBa3Sr tetrahedra. In the third Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. The Cl–Sr bond length is 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6N2Cl14O by Materials Project

Mo6N2OCl14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one OCl6 pentagonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.56 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.57 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent OCl6 pentagonal pyramids and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.56 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.15 Å) and two longer (3.38 Å) N–Cl bond lengths. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (3.49 Å) and two longer (3.55 Å) N–Cl bond lengths. O2- is bonded to six Cl1- atoms to form distorted OCl6 pentagonal pyramids that share corners with six MoCl5 square pyramids and edges with two equivalent OCl6 pentagonal pyramids. There are four shorter (3.28 Å) and two longer (3.54 Å) O–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and three N3- atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and two equivalent O2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.67+, one N3-, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2N5Cl9O by Materials Project

Mo2N5OCl9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form corner-sharing MoCl5 square pyramids. There are four shorter (2.35 Å) and one longer (2.40 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form distorted corner-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.27–2.71 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The N–O bond length is 3.36 Å. There are a spread of N–Cl bond distances ranging from 3.43–3.69 Å. In the second N+0.20- site, N+0.20- is bonded in a 1-coordinate geometry to one O2- and eight Cl1- atoms. The N–O bond length is 3.04 Å. There are a spread of N–Cl bond distances ranging from 3.26–3.77 Å. In the third N+0.20- site, N+0.20- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.26–3.59 Å. O2- is bonded in a single-bond geometry to three N+0.20- and one Cl1- atom. The O–Cl bond length is 1.54 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N+0.20- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and three N+0.20- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N+0.20- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ and four N+0.20- atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo6+, four N+0.20-, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and five N+0.20- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and three N+0.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4BrCl3O4 by Materials Project

La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2HCSe4Cl16O5 by Materials Project

Ti2Se4O5Cl14CHCl2 is alpha iridium vanadium structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.82 Å) and two longer (2.14 Å) Ti–O bond length. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are four inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the third Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. In the fourth Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti+3.50+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nd4NCl9O by Materials Project

Na2Nd4NOCl9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.82–3.06 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Nd–N bond length is 2.31 Å. The Nd–O bond length is 2.36 Å. There are a spread of Nd–Cl bond distances ranging from 2.82–3.18 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Nd–N bond length is 2.34 Å. The Nd–O bond length is 2.31 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.13 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Nd–N bond length is 2.27 Å. The Nd–O bond length is 2.39 Å. There are a spread of Nd–Cl bond distances ranging from 2.91–3.13 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Nd–N bond length is 2.32 Å. The Nd–O bond length is 2.37 Å. There are a spread of Nd–Cl bond distances ranging from 2.84–3.09 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share edges with two equivalent ONd4 tetrahedra. O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share edges with two equivalent NNd4 tetrahedra. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Na1+ and three Nd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Na1+ and three Nd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lewis Acidity of the SbCl 3 / o ‐chloranil System

Abstract While SbCl 3 is typically inert toward oxidation by ortho ‐quinones, we use o ‐chloranil to show that the outcome of such reactions may be altered by the presence of a donor such as triphenylphosphine oxide, which readily traps the SbCl 3 (cat Cl ) synthon (cat Cl = tetrachlorocatecholate) in the form of the corresponding adduct Ph 3 PO→SbCl 3 (cat Cl ). The same reaction in the presence of a chloride salt affords the corresponding antimonate anion [Cl 4 Sb(cat Cl )] − . Computational studies indicate that the putative SbCl 3 (cat Cl ) synthon has a higher chloride ion affinity than SbCl 5 , suggesting significant Lewis acidity. This property is further demonstrated by the use of the SbCl 3 / o ‐chloranil system for both THF polymerization and a Friedel–Crafts‐type alkylation of benzene using 1‐fluorooctane. Finally, the reaction of E ‐stilbene with o ‐chloranil in the presence of SbCl 3 affords the corresponding benzodioxene, suggesting that SbCl 3 may also operate as a redox‐active catalyst.

Şit, Ferit [Department of Chemistry Texas A&amp,M ↗
DOE OSTI2025

Lewis Acidity of the SbCl 3 /o-chloranil System

While SbCl 3 is typically inert toward oxidation by ortho-quinones, we use o-chloranil to show that the outcome of such reactions may be altered by the presence of a donor such as triphenylphosphine oxide, which readily traps the SbCl 3 (cat Cl ) synthon (cat Cl = tetrachlorocatecholate) in the form of the corresponding adduct Ph 3 PO→SbCl 3 (cat Cl ). The same reaction in the presence of a chloride salt affords the corresponding antimonate anion [Cl 4 Sb(cat Cl )] − . Computational studies indicate that the putative SbCl 3 (cat Cl ) synthon has a higher chloride ion affinity than SbCl 5 , suggesting significant Lewis acidity. This property is further demonstrated by the use of the SbCl 3 /o-chloranil system for both THF polymerization and a Friedel–Crafts-type alkylation of benzene using 1-fluorooctane. Finally, the reaction of E-stilbene with o-chloranil in the presence of SbCl 3 affords the corresponding benzodioxene, suggesting that SbCl 3 may also operate as a redox-active catalyst.

Antimony↗
DOE OSTI2020

Solution-Based, Anion-Doping of Li 4 Ti 5 O 12 Nanoflowers for Lithium-Ion Battery Applications

Solution–based, anionic doping represents a convenient strategy with which to improve upon the conductivity of candidate anode materials such as Li 4 Ti 5 O 12 (LTO). As such, novel synthetic hydrothermally–inspired protocols have primarily been devised herein, aimed at the large–scale production of unique halogen–doped, micron–scale, three–dimensional, hierarchical LTO flower–like motifs. Although fluorine (F) doping has been explored, the use of chlorine (Cl) dopants is the primary focus here. Several experimental variables, such as dopant amount, lithium hydroxide concentration, and titanium butoxide purity, were probed and perfected. Furthermore, the Cl doping process did not damage the intrinsic LTO morphology. The analysis, based on interpreting a compilation of SEM, XRD, XPS, and TEM–EDS results, was used to determine an optimized dopant concentration of Cl. Electrochemical tests demonstrated an increased capacity via cycling of 12 % for a Cl–doped sample as compared with pristine LTO. Moreover, the Cl–doped LTO sample described in this study exhibited the highest discharge capacity yet reported at an observed rate of 2C for this material at 143mAh g –1 . Overall, these data suggest that the Cl dopant likely enhances not only the ion transport capabilities, but also the overall electrical conductivity of our as–prepared structures. Furthermore, to help explain these favorable findings, theoretical DFT calculations were used to postulate that the electronic conductivity and Li diffusion were likely improved by the presence of increased Ti 3+ ion concentration coupled with widening of the Li migration channel.

25 ENERGY STORAGE↗
DOE OSTI2022

Model‐Based Approach to Selecting Pegfilgrastim Dose for Pharmacokinetic and Pharmacodynamic Similarity Studies in Biosimilar Development

This study applied modeling and simulation (M&S) approaches to evaluate the sensitivity of pegfilgrastim pharmacokinetics (PKs) and pharmacodynamics (PDs) to changes in dose amount, and linear or nonlinear clearance (CL) over pegfilgrastim subcutaneous dose of 2–6 mg. A previously published model was adapted to better describe pegfilgrastim PK and PD data in healthy subjects and used in simulation. Nonlinear CL accounts for 98% and 77%, respectively, of the total CL of pegfilgrastim at 2 and 6 mg. The sensitivity analyses showed: (i) PK of 2 and 6 mg doses are similarly sensitive to detect differences for a 5% change in dose; (ii) PK of 2 mg dose is more sensitive to changes in receptor binding affinity, a model parameter for nonlinear CL, and a product quality attribute characterized with orthogonal methods as part of demonstrating analytical similarity between products; (iii) PK of approved 6 mg dose is more sensitive to changes in linear CL, which has not been associated with any specific product quality attributes, and (iv) the PDs are not sensitive to changes in linear or nonlinear CL. Taken together, our analyses support that the approved pegfilgrastim dose of 6 mg is appropriate for detecting differences between a biosimilar and the reference products in pegfilgrastim PK and PD similarity studies. The described M&S approaches can be adopted to support dose selection for biosimilars with nonlinear PK and complex PK–PD interplay.

Pharmacology & Pharmacy↗
DOE OSTI2025

Benchmarking fast-neutron response of 7 Li-enriched C 7 LYC scintillators: Simulations and experiment

New insights into the fast neutron response of 7 Li-enriched C 7 LYC scintillators have been obtained through detailed Geant4 simulations of 35 Cl(n,p) and 35 Cl(n, α) reactions that are primarily responsible for the fast neutron response of C 7 LYC. The light output of a 1” x1” C 7 LYC detector was simulated using the Birks equation for light quenching in scintillators. The simulations were benchmarked against neutron scattering data from a 12 C target obtained with a white neutron beam at the Los Alamos LANSCE facility and fourteen 1”x1” C 7 LYC detectors. Incident neutron energies extracted from time-of-flight measurements, and appropriate recoil corrections for the different detector angles were used to map the response of C 7 LYC to mono-energetic neutrons. Resonances in the 35 Cl(n,p) reaction cross-section below 3 MeV incident neutron energy were directly observed in C 7 LYC. The experimental data and simulations are compared with ENDF databases, as well as recent direct cross-section measurements of neutrons scattered from a 35 Cl target. In conclusion, the results suggest a scrutiny of the 35 Cl(n,p) and 35 Cl(n, α) cross sections at low energy in the ENDF library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Controls on the 36 Cl/Cl input ratio of paleo-groundwater in arid environments: New evidence from 81 Kr/Kr data

In this study, measurements of the long-lived 81 Kr and 36 Cl radioisotopes in groundwater from the Negev Desert (Israel) were used to assess the 36 Cl/Cl input ratios and Cl – contents for paleorecharge into the Nubian Sandstone Aquifer (NSA). The reconstructed Cl – content of the recharge flux was on the order of 300–400 mg/L. An initial 36 Cl/Cl ratio of 50 × 10 –15 was assessed for the groundwater replenishment in the Negev Desert since the late Pleistocene, in agreement with the 36 Cl/Cl ratios in recent local rainwater. This is despite possible changes in the climatic conditions and the 36 Cl production rates in the atmosphere over this timeframe. This similarity in values is explained by the major role played by the erosion and weathering of near-surface materials in the desert environment that dominate the hydrochemistry of rains, floods, and the consequent groundwater recharge. Spatial variation in the reconstructed initial 36 Cl/Cl ratio is accounted for by the differences in the mineral aerosol sources for specific recharge areas of the NSA. Accordingly, regional variations in the 36 Cl/Cl input in groundwater reservoirs surrounding the Mediterranean Sea indicate various processes that govern the 36 Cl/Cl system. Finally, the results of this study highlight the great advantage of integrating 81 Kr age information in evaluating the initial 36 Cl/Cl and Cl – input, which is essential for the calibration of 36 Cl radioisotope as an available long-term dating tool for a given basin.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Ultrafast Oxygen Conduction in Sillén Oxychlorides

Oxygen ion conductors are crucial for enhancing the efficiency of various clean energy technologies, including fuel cells, solid oxide air batteries, electrolyzers, membranes, sensors, and more. In this study, a structure-similarity analysis of ≈62k oxygen-containing compounds identified the MBi 2 O 4 X (M = rare-earth element, X = halogen element) family as promising candidates for fast oxygen transport. Among these, LaBi 2 O 4 Cl is found as an ultrafast oxygen conductor with an ultralow migration barrier of 0.1 eV based on ab initio studies. Its 2D layered structure, featuring a “triple fluorite” layer, supports diffusion of both oxygen vacancies and interstitials. In addition to vacancy diffusion with a 0.1 eV barrier, ab initio studies show interstitial diffusion exhibits a modest barrier of 0.6–0.8 eV. Frenkel pairs are found to be the dominant defects in intrinsic LaBi 2 O 4 Cl, facilitating significant vacancy-mediated oxygen diffusion at elevated temperatures. With 2.8% oxygen vacancies, LaBi 2 O 4 Cl is predicted to achieve a conductivity of 0.3 S/cm at 25 °C in a single crystal. Experimental synthesis and characterization of polycrystalline LaBi 2 O 4 Cl and Sr-doped LaBi 2 O 4 Cl revealed conductivity exceeding that of YSZ and LSGM below 400 °C, with lower activation energies, achieving a total conductivity of 0.1−0.2 mS/cm at 300 °C. Here, while these results confirm its potential of fast oxygen transport, we suggest further experimental optimization of LaBi 2 O 4 Cl, including aliovalent doping and microstructure refinement, could significantly enhance its performance, facilitating fast oxygen conduction approaching room temperature.

Defects↗