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

Title: Materials Data on V3NiP2 by Materials Project

Abstract

V3NiP2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded to four P atoms to form a mixture of distorted edge and corner-sharing VP4 tetrahedra. There are a spread of V–P bond distances ranging from 2.33–2.37 Å. In the second V site, V is bonded to four P atoms to form a mixture of distorted edge and corner-sharing VP4 tetrahedra. There are a spread of V–P bond distances ranging from 2.33–2.39 Å. In the third V site, V is bonded in a 4-coordinate geometry to four P atoms. There are a spread of V–P bond distances ranging from 2.35–2.42 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to two equivalent Ni and five P atoms. Both V–Ni bond lengths are 2.69 Å. There are a spread of V–P bond distances ranging from 2.52–2.55 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.49 Å) and one longer (2.51 Å) V–P bond lengths. In the sixth V site, V is bonded in a 5-coordinate geometry to five Pmore » atoms. There are a spread of V–P bond distances ranging from 2.46–2.50 Å. In the seventh V site, V is bonded in a 5-coordinate geometry to five P atoms. There are a spread of V–P bond distances ranging from 2.50–2.60 Å. In the eighth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.38 Å) and four longer (2.50 Å) V–P bond lengths. In the ninth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are a spread of V–P bond distances ranging from 2.47–2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent V and four P atoms. There are a spread of Ni–P bond distances ranging from 2.22–2.31 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.27 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.29 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven V and two Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to eight V and one Ni atom. In the third P site, P is bonded in a 9-coordinate geometry to seven V and two Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to eight V and one Ni atom. In the fifth P site, P is bonded in a 9-coordinate geometry to seven V and two equivalent Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to five V and four Ni atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1216512
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; V3NiP2; Ni-P-V
OSTI Identifier:
1692586
DOI:
https://doi.org/10.17188/1692586

Citation Formats

The Materials Project. Materials Data on V3NiP2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1692586.
The Materials Project. Materials Data on V3NiP2 by Materials Project. United States. doi:https://doi.org/10.17188/1692586
The Materials Project. 2019. "Materials Data on V3NiP2 by Materials Project". United States. doi:https://doi.org/10.17188/1692586. https://www.osti.gov/servlets/purl/1692586. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1692586,
title = {Materials Data on V3NiP2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3NiP2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded to four P atoms to form a mixture of distorted edge and corner-sharing VP4 tetrahedra. There are a spread of V–P bond distances ranging from 2.33–2.37 Å. In the second V site, V is bonded to four P atoms to form a mixture of distorted edge and corner-sharing VP4 tetrahedra. There are a spread of V–P bond distances ranging from 2.33–2.39 Å. In the third V site, V is bonded in a 4-coordinate geometry to four P atoms. There are a spread of V–P bond distances ranging from 2.35–2.42 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to two equivalent Ni and five P atoms. Both V–Ni bond lengths are 2.69 Å. There are a spread of V–P bond distances ranging from 2.52–2.55 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.49 Å) and one longer (2.51 Å) V–P bond lengths. In the sixth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are a spread of V–P bond distances ranging from 2.46–2.50 Å. In the seventh V site, V is bonded in a 5-coordinate geometry to five P atoms. There are a spread of V–P bond distances ranging from 2.50–2.60 Å. In the eighth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.38 Å) and four longer (2.50 Å) V–P bond lengths. In the ninth V site, V is bonded in a 5-coordinate geometry to five P atoms. There are a spread of V–P bond distances ranging from 2.47–2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent V and four P atoms. There are a spread of Ni–P bond distances ranging from 2.22–2.31 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.27 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.29 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven V and two Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to eight V and one Ni atom. In the third P site, P is bonded in a 9-coordinate geometry to seven V and two Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to eight V and one Ni atom. In the fifth P site, P is bonded in a 9-coordinate geometry to seven V and two equivalent Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to five V and four Ni atoms.},
doi = {10.17188/1692586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}