Materials Data on SnSb3(PO4)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1301023· OSTI ID:1301023

SnSb3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sn3+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent SbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.15–2.52 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with four equivalent SbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.54 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with four equivalent SnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.50 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with four equivalent SbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 pentagonal pyramid, corners with three SbO6 pentagonal pyramids, and an edgeedge with one SbO6 pentagonal pyramid. There is two shorter (1.54 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 pentagonal pyramid, corners with three SbO6 pentagonal pyramids, and an edgeedge with one SnO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 pentagonal pyramids and an edgeedge with one SbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 pentagonal pyramids, corners with two SbO6 pentagonal pyramids, and an edgeedge with one SbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ 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: 1301023
• Report Number(s): mp-772045
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-Sb-Sn
SnSb3(PO4)4
crystal structure