DOI: 10.17188/1729199
title: Materials Data on Pr2Ni12P7 by Materials Project

description: Pr2Ni12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with six NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (2.97 Å) Pr–P bond lengths. In the second Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with six NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. There are two shorter (2.93 Å) and four longer (2.94 Å) Pr–P bond lengths. There are twelve inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Ni–P bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.32 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.35 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.13–2.36 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.35 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with four NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.41 Å. In the eighth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with four NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.41 Å. In the ninth Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent PrP6 pentagonal pyramids, corners with four NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.39 Å. In the tenth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four PrP6 pentagonal pyramids, corners with four NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.59 Å. In the eleventh Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four PrP6 pentagonal pyramids, corners with four NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.60 Å. In the twelfth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four PrP6 pentagonal pyramids, corners with four NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, edges with four NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.59 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.25+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.25+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.25+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.25+ atoms. In the seventh P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.