Title: Materials Data on Re3Ni2P5 by Materials Project

Abstract

Re3Ni2P5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to six P3- atoms to form distorted ReP6 pentagonal pyramids that share corners with four equivalent NiP6 pentagonal pyramids, corners with eight ReP6 pentagonal pyramids, edges with two equivalent NiP6 pentagonal pyramids, edges with four ReP6 pentagonal pyramids, and faces with two equivalent NiP6 pentagonal pyramids. There are two shorter (2.38 Å) and four longer (2.39 Å) Re–P bond lengths. In the second Re+3.67+ site, Re+3.67+ is bonded to six P3- atoms to form distorted ReP6 pentagonal pyramids that share corners with twelve ReP6 pentagonal pyramids, edges with two equivalent ReP6 pentagonal pyramids, edges with four NiP6 pentagonal pyramids, and faces with two equivalent ReP6 pentagonal pyramids. There are two shorter (2.38 Å) and four longer (2.42 Å) Re–P bond lengths. In the third Re+3.67+ site, Re+3.67+ is bonded to six P3- atoms to form distorted ReP6 pentagonal pyramids that share corners with four equivalent NiP6 pentagonal pyramids, corners with eight ReP6 pentagonal pyramids, edges with two equivalent NiP6 pentagonal pyramids, edges with four ReP6 pentagonal pyramids, and faces with two equivalent NiP6 pentagonalmore » pyramids. There are two shorter (2.34 Å) and four longer (2.43 Å) Re–P bond lengths. In the fourth Re+3.67+ site, Re+3.67+ is bonded to six P3- atoms to form distorted ReP6 pentagonal pyramids that share corners with four equivalent NiP6 pentagonal pyramids, corners with eight ReP6 pentagonal pyramids, edges with two equivalent ReP6 pentagonal pyramids, edges with four NiP6 pentagonal pyramids, and faces with two equivalent NiP6 pentagonal pyramids. There are two shorter (2.36 Å) and four longer (2.40 Å) Re–P bond lengths. In the fifth Re+3.67+ site, Re+3.67+ is bonded to six P3- atoms to form distorted ReP6 pentagonal pyramids that share corners with four equivalent NiP6 pentagonal pyramids, corners with eight ReP6 pentagonal pyramids, edges with two equivalent ReP6 pentagonal pyramids, edges with four NiP6 pentagonal pyramids, and faces with two equivalent NiP6 pentagonal pyramids. There are two shorter (2.34 Å) and four longer (2.41 Å) Re–P bond lengths. In the sixth Re+3.67+ site, Re+3.67+ is bonded to six P3- atoms to form distorted ReP6 pentagonal pyramids that share corners with four equivalent ReP6 pentagonal pyramids, corners with eight NiP6 pentagonal pyramids, edges with six ReP6 pentagonal pyramids, and faces with two equivalent ReP6 pentagonal pyramids. There are four shorter (2.44 Å) and two longer (2.52 Å) Re–P bond lengths. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P3- atoms to form distorted NiP6 pentagonal pyramids that share corners with four equivalent NiP6 pentagonal pyramids, corners with eight ReP6 pentagonal pyramids, edges with two equivalent NiP6 pentagonal pyramids, edges with four ReP6 pentagonal pyramids, and faces with two equivalent ReP6 pentagonal pyramids. There are four shorter (2.43 Å) and two longer (2.54 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to six P3- atoms to form distorted NiP6 pentagonal pyramids that share corners with four equivalent ReP6 pentagonal pyramids, corners with eight NiP6 pentagonal pyramids, edges with two equivalent NiP6 pentagonal pyramids, edges with four ReP6 pentagonal pyramids, and faces with two equivalent ReP6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.50 Å) Ni–P bond lengths. In the third Ni2+ site, Ni2+ is bonded to six P3- atoms to form distorted NiP6 pentagonal pyramids that share corners with four equivalent ReP6 pentagonal pyramids, corners with eight NiP6 pentagonal pyramids, edges with two equivalent NiP6 pentagonal pyramids, edges with four ReP6 pentagonal pyramids, and faces with two equivalent ReP6 pentagonal pyramids. There are four shorter (2.44 Å) and two longer (2.51 Å) Ni–P bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six P3- atoms to form distorted NiP6 pentagonal pyramids that share corners with four equivalent NiP6 pentagonal pyramids, corners with eight ReP6 pentagonal pyramids, edges with two equivalent NiP6 pentagonal pyramids, edges with four ReP6 pentagonal pyramids, and faces with two equivalent ReP6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.55 Å) Ni–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three Re+3.67+, three Ni2+, and one P3- atom. The P–P bond length is 2.36 Å. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three Re+3.67+, three Ni2+, and one P3- atom. The P–P bond length is 2.38 Å. In the third P3- site, P3- is bonded in a 7-coordinate geometry to three Re+3.67+, three Ni2+, and one P3- atom. The P–P bond length is 2.38 Å. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to five Re+3.67+, one Ni2+, and one P3- atom. The P–P bond length is 2.45 Å. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to four Re+3.67+, two equivalent Ni2+, and one P3- atom. The P–P bond length is 2.41 Å.« less

Publication Date:

2019-01-12

Other Number(s):

mp-1219611

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Ni-P-Re; Re3Ni2P5; crystal structure

OSTI Identifier:

1731872

DOI:

https://doi.org/10.17188/1731872