skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ReP4 by Materials Project

Abstract

ReP4 is Hausmannite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Re4+ is bonded to six P1- atoms to form ReP6 octahedra that share corners with two equivalent ReP6 octahedra, corners with fourteen PRe2P2 tetrahedra, and an edgeedge with one ReP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Re–P bond distances ranging from 2.36–2.54 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra, corners with eleven PReP3 tetrahedra, and an edgeedge with one PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra and corners with thirteen PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. The P–P bond length is 2.27 Å. In the third P1- site, P1- is bonded to one Re4+ and three P1- atomsmore » to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to one Re4+ and three P1- atoms to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°.« less

Publication Date:
Other Number(s):
mp-27267
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; ReP4; P-Re
OSTI Identifier:
1201472
DOI:
https://doi.org/10.17188/1201472

Citation Formats

The Materials Project. Materials Data on ReP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201472.
The Materials Project. Materials Data on ReP4 by Materials Project. United States. doi:https://doi.org/10.17188/1201472
The Materials Project. 2020. "Materials Data on ReP4 by Materials Project". United States. doi:https://doi.org/10.17188/1201472. https://www.osti.gov/servlets/purl/1201472. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201472,
title = {Materials Data on ReP4 by Materials Project},
author = {The Materials Project},
abstractNote = {ReP4 is Hausmannite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Re4+ is bonded to six P1- atoms to form ReP6 octahedra that share corners with two equivalent ReP6 octahedra, corners with fourteen PRe2P2 tetrahedra, and an edgeedge with one ReP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Re–P bond distances ranging from 2.36–2.54 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra, corners with eleven PReP3 tetrahedra, and an edgeedge with one PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra and corners with thirteen PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. The P–P bond length is 2.27 Å. In the third P1- site, P1- is bonded to one Re4+ and three P1- atoms to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to one Re4+ and three P1- atoms to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°.},
doi = {10.17188/1201472},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}