Materials Data on Rb3As7 by Materials Project
Rb3As7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.57–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.58–3.90 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.67–3.92 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.54–3.94 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.55–4.03 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.69–4.07 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.38–2.56 Å. In the second As+0.43- site, As+0.43- is bonded to two Rb1+ and three As+0.43- atoms to form distorted AsRb2As3 trigonal bipyramids that share corners with two equivalent AsRb4As3 pentagonal bipyramids and a cornercorner with one AsRb3As2 trigonal bipyramid. There are one shorter (2.44 Å) and two longer (2.45 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to five Rb1+ and two As+0.43- atoms. The As–As bond length is 2.39 Å. In the fourth As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to three Rb1+ and two As+0.43- atoms. The As–As bond length is 2.37 Å. In the fifth As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to five Rb1+ and two As+0.43- atoms. The As–As bond length is 2.38 Å. In the sixth As+0.43- site, As+0.43- is bonded to four Rb1+ and two As+0.43- atoms to form distorted AsRb4As2 octahedra that share corners with two equivalent AsRb4As3 pentagonal bipyramids, a cornercorner with one AsRb3As2 trigonal bipyramid, edges with two equivalent AsRb4As2 octahedra, an edgeedge with one AsRb4As3 pentagonal bipyramid, and an edgeedge with one AsRb3As2 trigonal bipyramid. The As–As bond length is 2.45 Å. In the seventh As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. There are one shorter (2.37 Å) and one longer (2.59 Å) As–As bond lengths. In the eighth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) As–As bond lengths. In the ninth As+0.43- site, As+0.43- is bonded to four Rb1+ and three As+0.43- atoms to form distorted AsRb4As3 pentagonal bipyramids that share corners with two equivalent AsRb4As2 octahedra, corners with three AsRb2As3 trigonal bipyramids, and an edgeedge with one AsRb4As2 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are one shorter (2.55 Å) and one longer (2.56 Å) As–As bond lengths. In the tenth As+0.43- site, As+0.43- is bonded to three Rb1+ and two As+0.43- atoms to form distorted AsRb3As2 trigonal bipyramids that share a cornercorner with one AsRb4As2 octahedra, a cornercorner with one AsRb4As3 pentagonal bipyramid, a cornercorner with one AsRb2As3 trigonal bipyramid, and an edgeedge with one AsRb4As2 octahedra. The corner-sharing octahedral tilt angles are 68°. The As–As bond length is 2.38 Å. In the eleventh As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Rb1+ and two As+0.43- atoms. In the twelfth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms. The As–As bond length is 2.58 Å. In the thirteenth As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. In the fourteenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms.
- 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:
- 1275763
- Report Number(s):
- mp-570539
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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