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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs5Nb2S4Br9 by Materials Project

Cs5Nb2S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Br+0.33- atoms. Both Cs–S bond lengths are 4.03 Å. There are a spread of Cs–Br bond distances ranging from 3.61–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to six Br+0.33- atoms to form corner-sharing CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.59 Å) and two longer (3.86 Å) Cs–Br bond lengths. Nb3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br+0.33- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.72 Å) and two longer (2.83 Å) Nb–Br bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Nb3+, and two equivalent Br+0.33- atoms. Both S–Br bond lengths are 3.29 Å. There are three inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Nb3+ atom. In the second Br+0.33- site, Br+0.33- is bonded in a 7-coordinate geometry to four Cs1+, one Nb3+, and two equivalent S2- atoms. In the third Br+0.33- site, Br+0.33- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb3SBr7 by Materials Project

CsNb3SBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with four equivalent CsBr12 cuboctahedra, corners with seven NbS2Br4 octahedra, an edgeedge with one NbSBr5 octahedra, faces with two equivalent CsBr12 cuboctahedra, and faces with four NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Cs–Br bond distances ranging from 3.62–4.18 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with five equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.47 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to two equivalent S2- and four Br1- atoms to form NbS2Br4 octahedra that share corners with two equivalent CsBr12 cuboctahedra, corners with three NbSBr5 octahedra, edges with three NbSBr5 octahedra, a faceface with one CsBr12 cuboctahedra, and a faceface with one NbS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are one shorter (2.48 Å) and one longer (2.67 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.61–2.80 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form NbSBr5 octahedra that share corners with four NbSBr5 octahedra, an edgeedge with one CsBr12 cuboctahedra, edges with two NbS2Br4 octahedra, and faces with three equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–59°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. S2- is bonded in a 5-coordinate geometry to five Nb+2.67+ atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Nb+2.67+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nb6SBr17 by Materials Project

Cs3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.56–4.34 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–3.98 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.92 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.78 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.40 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗