Materials Data on Gd7BP2O17 by Materials Project

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

DOI:https://doi.org/10.17188/1732800· OSTI ID:1732800

Gd7BP2O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.25–2.49 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.79 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.57 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.68 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.83 Å. In the sixth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.27–2.54 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.69 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GdO7 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 three GdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ 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: 1732800
• Report Number(s): mp-1213634
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Gd-O-P
Gd7BP2O17
crystal structure