Materials Data on Er25Ni49P33 by Materials Project
Er25Ni49P33 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Er sites. In the first Er site, Er is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing ErNi6P6 cuboctahedra. All Er–Ni bond lengths are 2.94 Å. All Er–P bond lengths are 2.94 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Er–Ni bond distances ranging from 2.93–3.07 Å. There are a spread of Er–P bond distances ranging from 2.90–2.97 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Er–Ni bond distances ranging from 2.86–3.17 Å. All Er–P bond lengths are 3.01 Å. In the fourth Er site, Er is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Er–Ni bond distances ranging from 2.94–3.06 Å. There are four shorter (2.92 Å) and two longer (2.94 Å) Er–P bond lengths. In the fifth Er site, Er is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Er–Ni bond distances ranging from 2.95–3.07 Å. There are a spread of Er–P bond distances ranging from 2.89–2.95 Å. In the sixth Er site, Er is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing ErNi6P6 cuboctahedra. All Er–Ni bond lengths are 2.96 Å. All Er–P bond lengths are 2.92 Å. In the seventh Er site, Er is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Er–Ni bond distances ranging from 2.91–3.09 Å. There are two shorter (2.89 Å) and four longer (2.93 Å) Er–P bond lengths. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to four Er and four P atoms to form a mixture of distorted edge and face-sharing NiEr4P4 tetrahedra. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a distorted trigonal planar geometry to six Er and three P atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Er and three P atoms. There are two shorter (2.18 Å) and one longer (2.25 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Er, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.44 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er and eight Ni atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Er and three equivalent P atoms. All Ni–P bond lengths are 2.25 Å. In the seventh Ni site, Ni is bonded to four Er and four P atoms to form a mixture of distorted edge and face-sharing NiEr4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Er, one Ni, and three P atoms. There are one shorter (2.22 Å) and two longer (2.34 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Er and three P atoms. There are one shorter (2.21 Å) and two longer (2.24 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded to four Er and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4P4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to six Er and three P atoms. There are two shorter (2.22 Å) and one longer (2.25 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded to four Er and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Ni–P bond lengths. There are eight inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Er and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Er and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Er and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Er and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Er and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Er and five Ni atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1733168
- Report Number(s):
- mp-1213669
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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