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Title: Materials Data on Re2P5 by Materials Project

Abstract

Re2P5 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedra that share corners with five ReP6 octahedra, corners with seven PReP3 tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Re–P bond distances ranging from 2.29–2.57 Å. In the second Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedra that share corners with five ReP6 octahedra, corners with six PRe3P tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Re–P bond distances ranging from 2.35–2.61 Å. In the third Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedra that share corners with five ReP6 octahedra, corners with seven PReP3 tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Re–P bond distances ranging from 2.30–2.48 Å. In the fourth Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedramore » that share corners with five ReP6 octahedra, corners with eight PRe3P tetrahedra, and edges with two equivalent ReP6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Re–P bond distances ranging from 2.30–2.59 Å. There are ten inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to four Re+3.50+ atoms. In the second P+1.40- site, P+1.40- is bonded to three Re+3.50+ and one P+1.40- atom to form distorted PRe3P tetrahedra that share a cornercorner with one ReP6 octahedra and corners with twelve PRe3P tetrahedra. The corner-sharing octahedral tilt angles are 74°. The P–P bond length is 2.23 Å. In the third P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to three Re+3.50+ and one P+1.40- atom. The P–P bond length is 2.11 Å. In the fourth P+1.40- site, P+1.40- is bonded to three Re+3.50+ and one P+1.40- atom to form distorted PRe3P tetrahedra that share a cornercorner with one ReP6 octahedra and corners with twelve PRe3P tetrahedra. The corner-sharing octahedral tilt angles are 58°. The P–P bond length is 2.27 Å. In the fifth P+1.40- site, P+1.40- is bonded to one Re+3.50+ and three P+1.40- atoms to form distorted PReP3 tetrahedra that share corners with five ReP6 octahedra and corners with seven PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 59–73°. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+1.40- site, P+1.40- is bonded to one Re+3.50+ and three P+1.40- atoms to form PReP3 tetrahedra that share corners with six ReP6 octahedra and corners with seven PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 55–81°. The P–P bond length is 2.26 Å. In the seventh P+1.40- site, P+1.40- is bonded to two Re+3.50+ and two P+1.40- atoms to form distorted PRe2P2 tetrahedra that share corners with five ReP6 octahedra and corners with seven PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. The P–P bond length is 2.18 Å. In the eighth P+1.40- site, P+1.40- is bonded to two equivalent Re+3.50+ and two P+1.40- atoms to form distorted PRe2P2 tetrahedra that share corners with three ReP6 octahedra, corners with seven PRe3P tetrahedra, and an edgeedge with one PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–74°. The P–P bond length is 2.22 Å. In the ninth P+1.40- site, P+1.40- is bonded to two Re+3.50+ and two P+1.40- atoms to form distorted PRe2P2 tetrahedra that share corners with four ReP6 octahedra and corners with nine PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The P–P bond length is 2.23 Å. In the tenth P+1.40- site, P+1.40- is bonded to three Re+3.50+ and one P+1.40- atom to form distorted PRe3P tetrahedra that share corners with three ReP6 octahedra and corners with nine PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 64–75°. The P–P bond length is 2.26 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-27736
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Re2P5; P-Re
OSTI Identifier:
1201926
DOI:
https://doi.org/10.17188/1201926

Citation Formats

The Materials Project. Materials Data on Re2P5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1201926.
The Materials Project. Materials Data on Re2P5 by Materials Project. United States. doi:https://doi.org/10.17188/1201926
The Materials Project. 2017. "Materials Data on Re2P5 by Materials Project". United States. doi:https://doi.org/10.17188/1201926. https://www.osti.gov/servlets/purl/1201926. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1201926,
title = {Materials Data on Re2P5 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2P5 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedra that share corners with five ReP6 octahedra, corners with seven PReP3 tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Re–P bond distances ranging from 2.29–2.57 Å. In the second Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedra that share corners with five ReP6 octahedra, corners with six PRe3P tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Re–P bond distances ranging from 2.35–2.61 Å. In the third Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedra that share corners with five ReP6 octahedra, corners with seven PReP3 tetrahedra, and edges with three ReP6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Re–P bond distances ranging from 2.30–2.48 Å. In the fourth Re+3.50+ site, Re+3.50+ is bonded to six P+1.40- atoms to form ReP6 octahedra that share corners with five ReP6 octahedra, corners with eight PRe3P tetrahedra, and edges with two equivalent ReP6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Re–P bond distances ranging from 2.30–2.59 Å. There are ten inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to four Re+3.50+ atoms. In the second P+1.40- site, P+1.40- is bonded to three Re+3.50+ and one P+1.40- atom to form distorted PRe3P tetrahedra that share a cornercorner with one ReP6 octahedra and corners with twelve PRe3P tetrahedra. The corner-sharing octahedral tilt angles are 74°. The P–P bond length is 2.23 Å. In the third P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to three Re+3.50+ and one P+1.40- atom. The P–P bond length is 2.11 Å. In the fourth P+1.40- site, P+1.40- is bonded to three Re+3.50+ and one P+1.40- atom to form distorted PRe3P tetrahedra that share a cornercorner with one ReP6 octahedra and corners with twelve PRe3P tetrahedra. The corner-sharing octahedral tilt angles are 58°. The P–P bond length is 2.27 Å. In the fifth P+1.40- site, P+1.40- is bonded to one Re+3.50+ and three P+1.40- atoms to form distorted PReP3 tetrahedra that share corners with five ReP6 octahedra and corners with seven PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 59–73°. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+1.40- site, P+1.40- is bonded to one Re+3.50+ and three P+1.40- atoms to form PReP3 tetrahedra that share corners with six ReP6 octahedra and corners with seven PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 55–81°. The P–P bond length is 2.26 Å. In the seventh P+1.40- site, P+1.40- is bonded to two Re+3.50+ and two P+1.40- atoms to form distorted PRe2P2 tetrahedra that share corners with five ReP6 octahedra and corners with seven PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. The P–P bond length is 2.18 Å. In the eighth P+1.40- site, P+1.40- is bonded to two equivalent Re+3.50+ and two P+1.40- atoms to form distorted PRe2P2 tetrahedra that share corners with three ReP6 octahedra, corners with seven PRe3P tetrahedra, and an edgeedge with one PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–74°. The P–P bond length is 2.22 Å. In the ninth P+1.40- site, P+1.40- is bonded to two Re+3.50+ and two P+1.40- atoms to form distorted PRe2P2 tetrahedra that share corners with four ReP6 octahedra and corners with nine PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The P–P bond length is 2.23 Å. In the tenth P+1.40- site, P+1.40- is bonded to three Re+3.50+ and one P+1.40- atom to form distorted PRe3P tetrahedra that share corners with three ReP6 octahedra and corners with nine PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 64–75°. The P–P bond length is 2.26 Å.},
doi = {10.17188/1201926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 11 00:00:00 EDT 2017},
month = {Thu May 11 00:00:00 EDT 2017}
}