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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb6TlCl15 by Materials Project

Nb6TlCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. 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 2.46–2.83 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 2.46–2.71 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 2.47–2.71 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 (2.69 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 (2.46 Å) and one longer (2.71 Å) Nb–Cl bond lengths. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.31–3.50 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. 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 120 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.20 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.29 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.29 Å. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 octahedra that share faces with two FeCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.79–2.92 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the second Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the third Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fourth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fifth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the sixth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi5(NCl)5 by Materials Project

NaTi5(NCl)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with eight TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with two TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Na–Cl bond distances ranging from 2.81–3.02 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.04 Å. Both Ti–Cl bond lengths are 2.54 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. Both Ti–Cl bond lengths are 2.54 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.99–2.04 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Ti–Cl bond lengths. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. There are one shorter (2.51 Å) and one longer (2.57 Å) Ti–Cl bond lengths. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ti–N bond distances ranging from 1.97–2.05 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Ti–Cl bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the third N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fourth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fifth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Br3Cl by Materials Project

Cu4Br3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the second Cu1+ site, Cu1+ is bonded to five Br1- and one Cl1- atom to form CuBr5Cl octahedra that share corners with six equivalent CuBr5Cl octahedra and edges with twelve CuBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.66 Å) and one longer (2.70 Å) Cu–Br bond lengths. The Cu–Cl bond length is 2.62 Å. In the third Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with four ClCu6 octahedra, and edges with eight BrCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with two equivalent ClCu6 octahedra, corners with four equivalent BrCu6 octahedra, edges with four equivalent ClCu6 octahedra, and edges with eight equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Cu bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 crystallizes in the monoclinic P2_1/c 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 CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.88–4.00 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 eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–4.04 Å. In the third 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 eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.86–4.00 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Hg–Cl bond distances ranging from 2.47–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Hg–Cl bond distances ranging from 2.55–3.19 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Te3(ClO2)4 by Materials Project

Sr4(Te3O8)Cl4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. The Sr–Cl bond length is 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.56–3.10 Å. The Sr–Cl bond length is 3.10 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.76 Å. There are a spread of Sr–Cl bond distances ranging from 2.96–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two O2- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Sr–O bond lengths. There are a spread of Sr–Cl bond distances ranging from 2.90–3.41 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.15 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.89 Å) and one longer (1.93 Å) Te–O bond length. The Te–Cl bond length is 3.20 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.88 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the seventh O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Te4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sr2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMoS(ClO)2 by Materials Project

CsMoS(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Cs–O bond length is 3.01 Å. There are a spread of Cs–Cl bond distances ranging from 3.35–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–3.76 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 2-coordinate geometry to one S1-, two O2-, and two Cl1- atoms. The Mo–S bond length is 2.32 Å. There is one shorter (1.73 Å) and one longer (1.75 Å) Mo–O bond length. There are one shorter (2.33 Å) and one longer (2.83 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to two S1-, two O2-, and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Mo–S bond lengths. There is one shorter (1.73 Å) and one longer (2.25 Å) Mo–O bond length. There are one shorter (2.39 Å) and one longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S1- site, S1- is bonded in a distorted water-like geometry to two Mo6+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one S1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+, one Mo6+, and two O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhSCl5 by Materials Project

RhCl3SCl2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve sulfur dichloride molecules and two RhCl3 clusters. In each RhCl3 cluster, there are six inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the second Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the third Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the fourth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the fifth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the sixth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsClOF8 by Materials Project

AsF6OClF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four OClF2 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each OClF2 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.39 Å. Cl is bonded in a trigonal non-coplanar geometry to one O and two F atoms. Both Cl–F bond lengths are 1.63 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Nb2Cl5)3 by Materials Project

Rb(Nb2Cl5)3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.50 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 2.46–2.83 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 2.46–2.72 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 2.47–2.71 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 (2.50 Å) and one longer (2.69 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 (2.72 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 Rb1+ 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 Rb1+ 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 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ 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 120 degrees geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr6NCl15 by Materials Project

KZr6NCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.55 Å. There are five inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–N bond length is 2.23 Å. There are four shorter (2.54 Å) and one longer (2.66 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Zr–N bond length is 2.24 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.74 Å. In the third Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.67 Å. In the fourth Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–N bond length is 2.22 Å. There are four shorter (2.57 Å) and one longer (2.64 Å) Zr–Cl bond lengths. In the fifth Zr+2.83+ site, Zr+2.83+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The Zr–N bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. In the second N3- site, N3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.83+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
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↗