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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbBr5 by Materials Project

NbBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbBr5 clusters. Nb5+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.45–2.74 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr(NbBr3)6 by Materials Project

CsErNb6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.18 Å) Cs–Br bond lengths. Er3+ is bonded to six equivalent Br1- atoms to form ErBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Er–Br bond lengths are 2.83 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one ErBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.60–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one Nb+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTm(NbBr3)6 by Materials Project

CsTm(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.06 Å) and six longer (4.12 Å) Cs–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tm–Br bond lengths are 2.81 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu(NbBr3)6 by Materials Project

CsLu(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.14 Å) Cs–Br bond lengths. Lu3+ is bonded to six equivalent Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Lu–Br bond lengths are 2.80 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one LuBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo(NbBr3)6 by Materials Project

CsHo(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.15 Å) Cs–Br bond lengths. Ho3+ is bonded to six equivalent Br1- atoms to form HoBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Ho–Br bond lengths are 2.84 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one HoBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Ho3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY(NbBr3)6 by Materials Project

CsY(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.08 Å) and six longer (4.19 Å) Cs–Br bond lengths. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Y–Br bond lengths are 2.86 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one YBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.00 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Y3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLa(NbBr3)6 by Materials Project

CsLa(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.09 Å) and six longer (4.23 Å) Cs–Br bond lengths. La3+ is bonded to six equivalent Br1- atoms to form LaBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All La–Br bond lengths are 2.98 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one LaBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Br bond distances ranging from 2.61–2.95 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr(NbBr3)6 by Materials Project

CsPr(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.08 Å) and six longer (4.21 Å) Cs–Br bond lengths. Pr3+ is bonded to six equivalent Br1- atoms to form PrBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Pr–Br bond lengths are 2.95 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one PrBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Br bond distances ranging from 2.61–2.96 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Pr3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTb(NbBr3)6 by Materials Project

CsTb(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.09 Å) and six longer (4.19 Å) Cs–Br bond lengths. Tb3+ is bonded to six equivalent Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tb–Br bond lengths are 2.87 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TbBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.00 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Tb3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSm(NbBr3)6 by Materials Project

CsSm(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.15 Å) and six longer (4.24 Å) Cs–Br bond lengths. Sm2+ is bonded to six equivalent Br1- atoms to form SmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Sm–Br bond lengths are 2.89 Å. Nb+2.50+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one SmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Br bond distances ranging from 2.60–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Sm2+, and one Nb+2.50+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(NbBr3)3 by Materials Project

K2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.25–3.93 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of edge and corner-sharing BrK3Nb tetrahedra. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Tl2Br9 by Materials Project

Nb3Tl2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.85 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. Tl1+ is bonded in a 4-coordinate geometry to ten Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–4.18 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.33+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Nb+2.33+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and four equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ and two equivalent Tl1+ atoms. In the sixth Br1- site, Br1- is bonded to one Nb+2.33+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing BrNbTl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(NbBr3)3 by Materials Project

Rb2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–3.96 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.84 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.89 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the fourth Br1- site, Br1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing BrRb3Nb tetrahedra. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom.

36 MATERIALS SCIENCE↗