Materials Data on Nd3PO7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1716290· OSTI ID:1716290

Nd3(PO4)O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. In the third Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one NdO7 pentagonal bipyramid, and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one NdO7 pentagonal bipyramid, and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.32–2.58 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.74 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.70 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.94 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.67 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.63 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the eighth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1716290
• Report Number(s): mp-1203311
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-O-P
Nd3PO7
crystal structure