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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4SrRe3ClO15 by Materials Project

Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. There are one shorter (3.41 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. There are one shorter (3.40 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.80 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.87 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBi8(Cl5O4)2 by Materials Project

CdBi8(O4Cl5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.76 Å) Cd–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.33 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12MnRu5(ClO6)4 by Materials Project

Ba12MnRu5(O6Cl)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.22 Å) and three longer (3.52 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.24 Å) and three longer (3.53 Å) Ba–Cl bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six shorter (2.97 Å) and six longer (3.04 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.96–3.05 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are three inequivalent Ru+5.20+ sites. In the first Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. In the second Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are three shorter (1.89 Å) and three longer (2.12 Å) Ru–O bond lengths. In the third Ru+5.20+ site, Ru+5.20+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn2+, and one Ru+5.20+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+5.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C2N5(ClO4)2 by Materials Project

C2N5H9(ClO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqwip molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3Cl4O3 by Materials Project

Pb3TeO3Cl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 2.96–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.98 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.83–3.17 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.86–3.27 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.11 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiCl4 by Materials Project

Cs3LiCl4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Cs–Cl bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–Cl bond lengths. Li1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to six Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsW3Cl7 by Materials Project

CsW3Cl7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (3.70 Å) and three longer (3.77 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.74–4.17 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.44–2.54 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.45–2.54 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3C8(NCl2)6 by Materials Project

Cr3C4(NCl3)4(C2N)2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of four ch3nc molecules and two Cr3C4(NCl3)4 ribbons oriented in the (1, 0, 0) direction. In each Cr3C4(NCl3)4 ribbon, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form distorted face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.23–2.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.32 Å. Both C–Cl bond lengths are 1.71 Å. In the second C3+ site, C3+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C3+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Cl1- atoms. There are one shorter (3.61 Å) and two longer (3.62 Å) N–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one C3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cr2+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cr2+ and one N3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb2(SeCl2)2 by Materials Project

AlSb2(SeCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb2(SeCl2)2 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. There are four inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a T-shaped geometry to two equivalent Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.71 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.13 Å. In the second Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–3.12 Å. In the third Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to two Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.69 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.18 Å. In the fourth Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.08 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to three Sb2+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Sb2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4NCl3 by Materials Project

HgCl2C4NCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NCl clusters and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–C bond length is 1.26 Å. The C–Cl bond length is 1.60 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.35 Å) and one longer (3.16 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.14 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Fe12Si8ClO35 by Materials Project

Ba4Fe12Si8O35Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.04 Å. The Ba–Cl bond length is 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.99 Å. There are twelve inequivalent Fe+2.58+ sites. In the first Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeClO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.32 Å. In the second Fe+2.58+ site, Fe+2.58+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeClO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.36 Å. The Fe–Cl bond length is 2.60 Å. In the third Fe+2.58+ site, Fe+2.58+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. The Fe–Cl bond length is 2.56 Å. In the fourth Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.30 Å. In the fifth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeClO5 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. In the sixth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the seventh Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeClO5 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the eighth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Fe–O bond distances ranging from 1.88–2.01 Å. In the ninth Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the tenth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.20 Å. The Fe–Cl bond length is 2.44 Å. In the eleventh Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.37 Å. In the twelfth Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.38 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Fe+2.58+ and one Si4+ atom to form distorted OFe3Si tetrahedra that share corners with three OFe3Si tetrahedra and an edgeedge with one OFe4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.58+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Fe+2.58+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OFe3Si tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded to four Fe+2.58+ atoms to form distorted OFe4 tetrahedra that share a cornercorner with one OFe4 tetrahedra and edges with two OFe3Si tetrahedra. In the twenty-second O2- site, O2- is bonded to four Fe+2.58+ atoms to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Fe+2.58+ atoms to form distorted OFe4 tetrahedra that share corners with three OFe3Si tetrahedra and an edgeedge with one OFe4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.58+ atoms to form distorted OFe4 tetrahedra that share corners with three OFe3Si tetrahedra and an edgeedge with one OFe4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.58+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.58+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.58+ atoms. Cl1- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2C3NCl5 by Materials Project

Cu2C3NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu2C3NCl5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 square pyramids. There are a spread of Cu–Cl bond distances ranging from 2.29–2.51 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted see-saw-like geometry to one C2+ and three Cl1- atoms. The Cu–C bond length is 1.88 Å. There are a spread of Cu–Cl bond distances ranging from 2.20–2.33 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one C2+ and one Cl1- atom. The C–C bond length is 1.33 Å. The C–Cl bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a bent 150 degrees geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one C2+, one N3-, and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.81 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CNClO4 by Materials Project

CNClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen cyanide molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7(S2Cl3)3 by Materials Project

Pr7(S2Cl3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.80–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.80–3.06 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Pr–S bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.86–3.04 Å. In the third Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.85 Å) and two longer (2.95 Å) Pr–S bond lengths. There are two shorter (2.93 Å) and two longer (3.23 Å) Pr–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 tetrahedra that share corners with two equivalent SPr4 tetrahedra, corners with two equivalent ClPr4 tetrahedra, an edgeedge with one ClPr4 tetrahedra, and edges with three SPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with four equivalent SPr4 tetrahedra, edges with two equivalent SPr4 tetrahedra, and edges with two equivalent ClPr4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Au3N3(Cl6O)2 by Materials Project

AuCl4Au2N(OCl4)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four Au2N(OCl4)2 clusters, and four AuCl4 clusters. In each Au2N(OCl4)2 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.43 Å. N+2.33+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.08 Å. O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.53 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one N+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In each AuCl4 cluster, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Au–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5MgMnV4(Cl3O7)2 by Materials Project

Ba5MgV4Mn(O7Cl3)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- and four Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.27 Å. There are a spread of Ba–Cl bond distances ranging from 3.23–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to four O2- and eight Cl1- atoms to form distorted BaCl8O4 cuboctahedra that share corners with two equivalent MnCl6 octahedra, edges with two equivalent BaCl8O4 cuboctahedra, edges with two equivalent VO4 tetrahedra, and faces with two equivalent MnCl6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.92 Å) and two longer (2.97 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.36–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- and four Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.29 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.39 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.26 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one VO4 tetrahedra, and an edgeedge with one BaCl8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with two equivalent BaCl8O4 cuboctahedra and faces with two equivalent BaCl8O4 cuboctahedra. There are a spread of Mn–Cl bond distances ranging from 2.51–2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Mg2+, and one V5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Ba2+ and one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6MoC20S4N5Cl9 by Materials Project

MoCu6S4Cl9(C)5(C3N)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of twenty 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; twenty methane molecules; and four MoCu6S4Cl9 clusters. In each MoCu6S4Cl9 cluster, Mo2+ is bonded to four S2- atoms to form MoS4 tetrahedra that share an edgeedge with one CuS2Cl2 trigonal pyramid. There are three shorter (2.26 Å) and one longer (2.28 Å) Mo–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–S bond lengths. There are one shorter (2.11 Å) and one longer (2.21 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted CuS2Cl2 trigonal pyramids that share an edgeedge with one MoS4 tetrahedra. Both Cu–S bond lengths are 2.41 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) Cu–Cl bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.09–3.08 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are one shorter (2.09 Å) and two longer (3.09 Å) Cu–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one Mo2+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4BClO7 by Materials Project

Tb4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.23–2.36 Å. The Tb–Cl bond length is 3.16 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.44 Å. The Tb–Cl bond length is 3.01 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.81 Å. The Tb–Cl bond length is 3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.96 Å) and one longer (3.20 Å) Tb–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Tb3+ atoms.

36 MATERIALS SCIENCE↗