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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Mg2Br3(ClO4)3 by Materials Project

K2Mg2Br3(O4Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted square co-planar geometry to two equivalent Br and two equivalent Cl atoms. There are one shorter (3.33 Å) and one longer (3.46 Å) K–Br bond lengths. Both K–Cl bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O, two equivalent Br, and four Cl atoms. Both K–O bond lengths are 2.66 Å. Both K–Br bond lengths are 3.27 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cl atoms. There is one shorter (1.68 Å) and one longer (2.01 Å) O–Cl bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.86 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms. In the second Br site, Br is bonded in a 1-coordinate geometry to one K and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KU2Cl2O9 by Materials Project

KU2O9Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KU2O9Cl2 sheet oriented in the (0, 0, 1) direction. K is bonded in a 7-coordinate geometry to five O and two Cl atoms. There are a spread of K–O bond distances ranging from 2.85–3.40 Å. There are one shorter (3.50 Å) and one longer (3.51 Å) K–Cl bond lengths. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to five O and two Cl atoms. There are a spread of U–O bond distances ranging from 1.83–3.12 Å. There are one shorter (2.65 Å) and one longer (2.84 Å) U–Cl bond lengths. In the second U site, U is bonded in a 6-coordinate geometry to six O and one Cl atom. There are a spread of U–O bond distances ranging from 1.85–2.32 Å. The U–Cl bond length is 2.93 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two U atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three U atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one K and two U atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one K and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnHCl3 by Materials Project

KZnHCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with six equivalent KCl6 pentagonal pyramids and corners with six equivalent ZnHCl3 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.20–3.37 Å. Zn is bonded to one H and three Cl atoms to form ZnHCl3 tetrahedra that share corners with six equivalent KCl6 pentagonal pyramids. The Zn–H bond length is 1.73 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) Zn–Cl bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zn atom. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4B10Cl2O19 by Materials Project

Ba4B10O19Cl2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. There are one shorter (3.14 Å) and one longer (3.19 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to seven O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.08 Å. There are one shorter (3.06 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Ba atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Ba and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuCl4O3 by Materials Project

(AuCl4)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and four AuCl4 clusters. In each AuCl4 cluster, Au is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.29–2.33 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnCl3O2 by Materials Project

KMnO2Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.86 Å. There are a spread of K–Cl bond distances ranging from 3.28–3.59 Å. Mn is bonded in a distorted trigonal bipyramidal geometry to two O and three Cl atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) Mn–O bond length. There are a spread of Mn–Cl bond distances ranging from 2.19–2.41 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent K and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Mn atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent K and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf4(NCl)4 by Materials Project

NaHf4(NCl)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form edge-sharing NaCl6 octahedra. There are four shorter (2.76 Å) and two longer (2.80 Å) Na–Cl bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.13 Å) and three longer (2.14 Å) Hf–N bond lengths. There are two shorter (2.86 Å) and one longer (2.92 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.86 Å) and two longer (2.94 Å) Hf–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with four equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one ClNa2Hf3 square pyramid, and edges with three NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with two equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with three equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)3 by Materials Project

Cr(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)3 ribbons oriented in the (1, 0, 1) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are three 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 distorted bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.72 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.55 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3V(Cl3O2)2 by Materials Project

Cs3V(O2Cl3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.43 Å) Cs–Cl bond lengths. In the second Cs site, Cs is bonded in a distorted body-centered cubic geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.78 Å. V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.83 Å. Both V–Cl bond lengths are 2.40 Å. O is bonded in a single-bond geometry to one V atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to four Cs atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to four Cs and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnCl3O2 by Materials Project

RbMnO2Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to one O and eight Cl atoms. The Rb–O bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.61 Å. Mn is bonded to two O and four Cl atoms to form distorted edge-sharing MnCl4O2 octahedra. There is one shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are a spread of Mn–Cl bond distances ranging from 2.29–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one Mn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb and one Mn atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cl by Materials Project

Mg16Al12Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, six Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.39 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.18 Å. The Mg–Cl bond length is 2.96 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.17 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, four Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.97–2.99 Å. The Mg–Cl bond length is 2.69 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.31 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.35 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.22 Å. The Mg–Cl bond length is 3.12 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are two shorter (3.11 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.11 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.23 Å. The Mg–Cl bond length is 3.07 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.28 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.21 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.33 Å. In the sixteenth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, four Al, and one Cl atom. There are a spread of Mg–Al bond distances ranging from 2.96–3.01 Å. The Mg–Cl bond length is 2.72 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.81 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Cl is bonded in a 3-coordinate geometry to five Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf3(NCl)3 by Materials Project

NaHf3(NCl)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form NaCl6 octahedra that share corners with six HfN4Cl3 trigonal pyramids, edges with three equivalent NaCl6 octahedra, and edges with six HfN4Cl3 trigonal pyramids. All Na–Cl bond lengths are 2.80 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.96 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.95 Å) Hf–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six equivalent NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(Cl3O)2 by Materials Project

Sb(OCl3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sb(OCl3)2 clusters. Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.48 Å. O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 2.40 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCe(ClO)4 by Materials Project

RbCe(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.39 Å) and two longer (3.47 Å) Rb–O bond lengths. There are two shorter (3.26 Å) and two longer (3.66 Å) Rb–Cl bond lengths. Ce is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ce–O bond lengths. There are two shorter (2.72 Å) and two longer (2.96 Å) Ce–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted water-like geometry to one Rb, one Ce, and one Cl atom. The O–Cl bond length is 1.66 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two equivalent Rb and one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11C11Cl7 by Materials Project

Pr11C11Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.62–2.85 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.94–3.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.97 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.23 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.43–2.69 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.17 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.92 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.23 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.98 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.33 Å. In the eighth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.78 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.22 Å. In the ninth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.77 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.22 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.71 Å. There are one shorter (3.03 Å) and one longer (3.25 Å) Pr–Cl bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.71 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.45 Å. There are eleven inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.35 Å. In the second C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form a mixture of distorted edge and corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the fourth C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the seventh C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.33 Å. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLa(ClO)4 by Materials Project

RbLa(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.34 Å) and two longer (3.51 Å) Rb–O bond lengths. There are two shorter (3.20 Å) and two longer (3.59 Å) Rb–Cl bond lengths. La is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both La–O bond lengths are 2.39 Å. There are two shorter (2.76 Å) and two longer (3.07 Å) La–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Rb, one La, and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one La and one O atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two equivalent Rb and one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(ClO)3 by Materials Project

Re(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re(OCl)3 clusters. Re is bonded in a 5-coordinate geometry to three O and three Cl atoms. There are a spread of Re–O bond distances ranging from 1.71–1.99 Å. There are a spread of Re–Cl bond distances ranging from 2.26–2.77 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Re and one Cl atom. The O–Cl bond length is 2.33 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Re and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnCl3O2 by Materials Project

KZnO2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 3.43 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.52 Å. Zn is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Zn–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom. In the third Cl site, Cl is bonded in a 1-coordinate geometry to three equivalent K and one Zn atom.

36 MATERIALS SCIENCE↗