Materials Data on Rb2Nb2P2S11 by Materials Project
Rb2Nb2P2S11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.54–3.84 Å. Nb5+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share an edgeedge with one NbS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one NbS7 pentagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.36–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NbS7 pentagonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.01 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Nb5+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one S2- atom. In the seventh S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Nb5+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb5+, and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1267764
- Report Number(s):
- mp-554147
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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