Materials Data on Pr14Si11Ni6 by Materials Project

Abstract

Pr14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.29 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.18 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.92 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.32 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.21 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.07 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.13 Å. In the sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.22–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the seventh Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.08 Å. There are three shorter (3.12 Å) and three longer (3.13 Å) Pr–Si bond lengths. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.09–3.34 Å. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the tenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.30 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.13–3.24 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.34 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.23 Å. In the fifteenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.30 Å. In the sixteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.18 Å. In the seventeenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the eighteenth Pr site, Pr 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 (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.08–3.33 Å. In the nineteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.20 Å. In the twentieth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the twenty-first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the twenty-second Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. In the twenty-third Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.20–3.24 Å. In the twenty-fourth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.05 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.32 Å. In the twenty-fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.95 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.28 Å. In the twenty-sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.20–3.27 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the twenty-seventh Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.19–3.22 Å. In the twenty-eighth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.06 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.33 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.41 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.40 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.42 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.46 Å) and two longer (2.50 Å) Ni–Si bond lengths. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.