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Title: Materials Data on Rb2(PSe2)3 by Materials Project

Abstract

Rb2(PSe2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.85 Å. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.32 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the thirdmore » P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the fifth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the sixth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. There are twelve inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the third Se+1.83- site, Se+1.83- is bonded in a water-like geometry to two P3+ atoms. In the fourth Se+1.83- site, Se+1.83- is bonded in a water-like geometry to one Rb1+ and two P3+ atoms. In the fifth Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the seventh Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the eighth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Rb1+ and two P3+ atoms. In the ninth Se+1.83- site, Se+1.83- is bonded in a 2-coordinate geometry to two Rb1+ and two P3+ atoms. In the tenth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the eleventh Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the twelfth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom.« less

Publication Date:
Other Number(s):
mp-569883
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; Rb2(PSe2)3; P-Rb-Se
OSTI Identifier:
1275316
DOI:
10.17188/1275316

Citation Formats

The Materials Project. Materials Data on Rb2(PSe2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275316.
The Materials Project. Materials Data on Rb2(PSe2)3 by Materials Project. United States. doi:10.17188/1275316.
The Materials Project. 2020. "Materials Data on Rb2(PSe2)3 by Materials Project". United States. doi:10.17188/1275316. https://www.osti.gov/servlets/purl/1275316. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1275316,
title = {Materials Data on Rb2(PSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2(PSe2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.85 Å. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.32 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the fifth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the sixth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. There are twelve inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the third Se+1.83- site, Se+1.83- is bonded in a water-like geometry to two P3+ atoms. In the fourth Se+1.83- site, Se+1.83- is bonded in a water-like geometry to one Rb1+ and two P3+ atoms. In the fifth Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the seventh Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the eighth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Rb1+ and two P3+ atoms. In the ninth Se+1.83- site, Se+1.83- is bonded in a 2-coordinate geometry to two Rb1+ and two P3+ atoms. In the tenth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the eleventh Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the twelfth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom.},
doi = {10.17188/1275316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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