Materials Data on CsNb3SBr7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276480· OSTI ID:1276480

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1276480
• Report Number(s): mp-573274
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Cs-Nb-S
CsNb3SBr7
crystal structure