Materials Data on Ce14Si11Ni6 by Materials Project

Abstract

Ce14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.06–3.25 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.16 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.55 Å. In the fifth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.18 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.09 Å. In the eighth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.12–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.05 Å. In the tenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.17 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.86 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.15 Å. In the twelfth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.87 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the thirteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. In the fourteenth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.11–3.21 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.16 Å. In the fifteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.16 Å. In the sixteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.06 Å. In the eighteenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.02–3.11 Å. In the twentieth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.10–3.12 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.17 Å. In the twenty-first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.17 Å. In the twenty-second Ce site, Ce is bonded to six Ni and six Si atoms to form a mixture of edge and face-sharing CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.17 Å. In the twenty-third Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 2.99–3.16 Å. In the twenty-fourth Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the twenty-fifth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.58 Å. In the twenty-sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the twenty-seventh Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.25 Å. In the twenty-eighth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are three shorter (3.12 Å) and one longer (3.13 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.13–3.19 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.43 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.40 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.37 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.37 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.36 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. All Ni–Si bond lengths are 2.42 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.41–2.43 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.44 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.43 Å. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.