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Title: Materials Data on Rb3SnP3Se11 by Materials Project

Abstract

Rb3Sn(PSe5)(P2Se6) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.67–4.18 Å. Sn4+ is bonded to six Se2- atoms to form SnSe6 octahedra that share a cornercorner with one PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.70–2.83 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the thirdmore » P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–Se bond distances ranging from 2.17–2.32 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one Se2- atom. The Se–Se bond length is 2.36 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-570167
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb3SnP3Se11; P-Rb-Se-Sn
OSTI Identifier:
1275554
DOI:
10.17188/1275554

Citation Formats

The Materials Project. Materials Data on Rb3SnP3Se11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275554.
The Materials Project. Materials Data on Rb3SnP3Se11 by Materials Project. United States. doi:10.17188/1275554.
The Materials Project. 2020. "Materials Data on Rb3SnP3Se11 by Materials Project". United States. doi:10.17188/1275554. https://www.osti.gov/servlets/purl/1275554. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1275554,
title = {Materials Data on Rb3SnP3Se11 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Sn(PSe5)(P2Se6) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.67–4.18 Å. Sn4+ is bonded to six Se2- atoms to form SnSe6 octahedra that share a cornercorner with one PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.70–2.83 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–Se bond distances ranging from 2.17–2.32 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one Se2- atom. The Se–Se bond length is 2.36 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom.},
doi = {10.17188/1275554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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