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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KTlCl3 by Materials Project

KTlCl3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlCl3 framework. In the TlCl3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.98 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.63 Å. Cl is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO)2 by Materials Project

(BaO2Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one BaO2Cl framework. In the BaO2Cl framework, Ba is bonded in a 4-coordinate geometry to four O and three equivalent Cl atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.81 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.33 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.41 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba atoms. Cl is bonded to three equivalent Ba and one O atom to form a mixture of distorted corner and edge-sharing ClBa3O trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa4Cl5 by Materials Project

KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four equivalent KCl6 octahedra, edges with four equivalent KCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (3.06 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six NaCl6 octahedra, edges with four equivalent KCl6 octahedra, and edges with eight NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Na–Cl bond distances ranging from 2.83–2.99 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share a cornercorner with one KCl6 octahedra, corners with five NaCl6 octahedra, and edges with twelve NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Na–Cl bond distances ranging from 2.79–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one K1+ and five Na1+ atoms to form a mixture of edge and corner-sharing ClKNa5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form ClK4Na2 octahedra that share corners with six ClK4Na2 octahedra and edges with twelve ClKNa5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Na bond lengths are 2.99 Å. In the third Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with six ClK4Na2 octahedra and edges with twelve ClKNa5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–K bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnCl by Materials Project

KMnCl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four equivalent Cl atoms. There are one shorter (3.06 Å) and three longer (3.07 Å) K–Cl bond lengths. Mn is bonded in a linear geometry to two equivalent Cl atoms. Both Mn–Cl bond lengths are 2.75 Å. Cl is bonded to four equivalent K and two equivalent Mn atoms to form a mixture of edge and corner-sharing ClK4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3HoCl6 by Materials Project

K3HoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.86 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.64 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.61 Å) and two longer (2.66 Å) Ho–Cl bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.60 Å) and two longer (2.65 Å) Ho–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Cl by Materials Project

Co3Cl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Co and four equivalent Cl atoms to form a mixture of distorted face, edge, and corner-sharing CoCo4Cl4 tetrahedra. All Co–Co bond lengths are 2.54 Å. All Co–Cl bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight equivalent Co and six equivalent Cl atoms. All Co–Cl bond lengths are 2.93 Å. Cl is bonded in a distorted body-centered cubic geometry to fourteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb3(ClO2)2 by Materials Project

CuPb3(O2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.33–3.42 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.08–3.41 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.24–3.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.55 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb+2.67+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.67+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)3 by Materials Project

Cr(O2Cl)2ClO2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hypochlorous acid;hydrate molecules and two Cr(O2Cl)2 sheets oriented in the (1, 0, 0) direction. In each Cr(O2Cl)2 sheet, Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.69 Å) and two longer (2.04 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.46 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.66 Å. Cl is bonded in a bent 120 degrees geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnHg3(SCl2)2 by Materials Project

Hg3ZnS2Cl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Hg–S bond length is 2.44 Å. There are one shorter (2.54 Å) and two longer (2.86 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Hg–S bond length is 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.54–2.88 Å. In the third Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Hg–S bond length is 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.54–2.89 Å. Zn2+ is bonded in a tetrahedral geometry to one S2- and three Cl1- atoms. The Zn–S bond length is 2.21 Å. All Zn–Cl bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Hg2+ and one Cl1- atom. The S–Cl bond length is 3.61 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi2Cl9 by Materials Project

Cs3Bi2Cl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, a cornercorner with one BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with six BiCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Cl bond distances ranging from 3.72–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five BiCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–3.99 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with two equivalent BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four BiCl6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cs–Cl bond distances ranging from 3.79–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three equivalent BiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.59–2.90 Å. In the second Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three CsCl12 cuboctahedra, corners with three equivalent BiCl6 octahedra, and faces with seven CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.62–2.89 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La5Cl18 by Materials Project

Na3La5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. All Na–Cl bond lengths are 3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.13 Å) Na–Cl bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.95–2.99 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.95–3.00 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.95 Å) and three longer (3.00 Å) La–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu5Se2Cl3O8 by Materials Project

NaCu5Se2O8Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.72–3.25 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. The Cu–Cl bond length is 2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. There are one shorter (2.21 Å) and one longer (2.85 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.92 Å) and one longer (1.97 Å) Cu–O bond length. The Cu–Cl bond length is 2.36 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.90–2.04 Å. The Cu–Cl bond length is 2.88 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with three equivalent OCu4 tetrahedra and an edgeedge with one ClNa2Cu3 square pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with three equivalent OCu4 tetrahedra and an edgeedge with one ClNa2Cu3 square pyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Na1+ and three Cu2+ atoms to form distorted ClNa2Cu3 square pyramids that share corners with two equivalent ClNa2Cu3 square pyramids and edges with two OCu4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Na1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4BrCl by Materials Project

Ag10Te4BrCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.99 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. The Ag–Br bond length is 3.07 Å. The Ag–Cl bond length is 2.72 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.34 Å. The Ag–Cl bond length is 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.79 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.82 Å. The Ag–Cl bond length is 3.05 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.38 Å. The Ag–Br bond length is 2.91 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.08 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. There are one shorter (3.02 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. The Ag–Cl bond length is 3.04 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. The Ag–Br bond length is 3.05 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.01 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaC2ClO7 by Materials Project

LaCO5ClCO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four carbon dioxide molecules and two LaCO5Cl ribbons oriented in the (0, 0, 1) direction. In each LaCO5Cl ribbon, La is bonded in a 1-coordinate geometry to three O and one Cl atom. There are a spread of La–O bond distances ranging from 2.02–2.89 Å. The La–Cl bond length is 2.92 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and one C atom. In the third O site, O is bonded in a single-bond geometry to one La and one Cl atom. The O–Cl bond length is 2.42 Å. In the fourth O site, O is bonded in an L-shaped geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one O atom. Cl is bonded in a distorted bent 120 degrees geometry to one La and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3CeCl6 by Materials Project

Cs3CeCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.89 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.73–2.78 Å. In the second Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Ce–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Cs1+ and one Ce3+ atom to form distorted face-sharing ClCs4Ce square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)2 by Materials Project

Cr(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)2 ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.67 Å) and two longer (1.90 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a single-bond geometry to one Cr atom. Cl is bonded in a water-like geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaCl11 by Materials Project

Sr4LaCl11 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.69 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.03 Å) and four longer (3.04 Å) Sr–Cl bond lengths. La3+ is bonded to twelve Cl1- atoms to form distorted LaCl12 cuboctahedra that share corners with four equivalent LaCl12 cuboctahedra, corners with sixteen equivalent ClSr2La2Cl2 tetrahedra, edges with eight equivalent ClSr2La2Cl2 tetrahedra, and faces with four equivalent LaCl12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.48 Å) La–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with four equivalent LaCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, edges with two equivalent LaCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr2La2Cl2 tetrahedra. Both Cl–Cl bond lengths are 3.16 Å. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent Sr2+, four equivalent La3+, and eight equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ErCl6 by Materials Project

Cs3ErCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.78 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.81 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.61–2.66 Å. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Er–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗