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DOE OSTI2020

Materials Data on NbCl5 by Materials Project

NbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Nb2Cl5)4 by Materials Project

K(Nb2Cl5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.49 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.49 Å. In the third K1+ site, K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.48 Å. There are fourteen inequivalent Nb+2.38+ sites. In the first Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.70 Å. In the second Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the third Nb+2.38+ site, Nb+2.38+ 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 fourth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the fifth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.64 Å. In the sixth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.67 Å) Nb–Cl bond lengths. In the seventh Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the eighth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.70 Å. In the ninth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.70 Å. In the tenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the eleventh Nb+2.38+ site, Nb+2.38+ 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 2.46–2.81 Å. In the twelfth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.78 Å. In the thirteenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.44–2.67 Å. In the fourteenth Nb+2.38+ site, Nb+2.38+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.70 Å) Nb–Cl bond lengths. There are thirty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.38+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two Nb+2.38+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted linear geometry to two K1+ and two Nb+2.38+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Nb+2.38+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two K1+ and two equivalent Nb+2.38+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.38+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the thirtieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.38+ atoms. In the thirty-first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms. In the thirty-fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Tl2VCl18 by Materials Project

Tl2VNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb2+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent TlCl12 cuboctahedra, a cornercorner with one VCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one TlCl12 cuboctahedra, and a faceface with one TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.69 Å. V4+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All V–Cl bond lengths are 2.55 Å. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with three equivalent VCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent TlCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Tl–Cl bond distances ranging from 3.47–3.56 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb2+, one V4+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sr(NbCl3)6 by Materials Project

K2Sr(NbCl3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with three equivalent SrCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent KCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–Cl bond distances ranging from 3.36–3.74 Å. Sr2+ is bonded to six equivalent Cl1- atoms to form SrCl6 octahedra that share corners with six equivalent KCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All Sr–Cl bond lengths are 2.98 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent KCl12 cuboctahedra, a cornercorner with one SrCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one KCl12 cuboctahedra, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.66 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Sr2+, and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Nb6PbCl18 by Materials Project

Cs2Nb6PbCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cs–Cl bond distances ranging from 3.58–3.78 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.66 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All Pb–Cl bond lengths are 2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+, one Nb+2.33+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn(NbCl3)6 by Materials Project

K2Mn(NbCl3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent MnCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent KCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.49–3.55 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent KCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one KCl12 cuboctahedra, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.67 Å. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent KCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All Mn–Cl bond lengths are 2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Nb+2.33+, and one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(NbCl3)6 by Materials Project

LuNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.61 Å. Nb+2.50+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(NbCl3)3 by Materials Project

Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.70 Å. There are two inequivalent Nb+2.33+ sites. In the first 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 2.48–2.60 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 2.47–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom. 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 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(NbCl3)3 by Materials Project

K2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.68 Å. There are two inequivalent Nb+2.33+ sites. In the first 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 2.47–2.65 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 2.48–2.60 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClK3Nb tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP2S2Cl5 by Materials Project

NbCl5(PS1)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 2,4,7,8-tetrathia-1,3,5,6-tetraphosphatricyclo[3.2.1.0^{3,6}]octane molecules and eight niobium(v) chloride molecules.

36 MATERIALS SCIENCE↗