Title: Materials Data on Na8MnPO10 by Materials Project

Abstract

Na8MnPO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one MnO4 tetrahedra, an edgeedge with one PO4 tetrahedra, faces with two NaO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 18–84°. There are a spread of Na–O bond distances ranging from 2.34–2.74 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one MnO4 tetrahedra, an edgeedge with one PO4 tetrahedra, faces with two NaO6 octahedra, and a faceface with one NaO6more » pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–85°. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one MnO4 tetrahedra, an edgeedge with one PO4 tetrahedra, faces with two NaO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–85°. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one MnO4 tetrahedra, an edgeedge with one PO4 tetrahedra, faces with two NaO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 18–84°. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, a cornercorner with one MnO4 tetrahedra, corners with three PO4 tetrahedra, faces with two NaO6 octahedra, and faces with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two NaO6 pentagonal pyramids, a cornercorner with one PO4 tetrahedra, corners with three MnO4 tetrahedra, faces with two NaO6 octahedra, and faces with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two NaO6 pentagonal pyramids, a cornercorner with one PO4 tetrahedra, corners with three MnO4 tetrahedra, faces with two NaO6 octahedra, and faces with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, a cornercorner with one MnO4 tetrahedra, corners with three PO4 tetrahedra, faces with two NaO6 octahedra, and faces with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Na–O bond distances ranging from 2.33–2.66 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two NaO6 pentagonal pyramids, corners with two MnO4 tetrahedra, corners with two PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two NaO6 pentagonal pyramids, and faces with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two NaO6 pentagonal pyramids, corners with two MnO4 tetrahedra, corners with two PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two NaO6 pentagonal pyramids, and faces with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two NaO6 pentagonal pyramids, corners with two MnO4 tetrahedra, corners with two PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two NaO6 pentagonal pyramids, and faces with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the sixteenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two NaO6 pentagonal pyramids, corners with two MnO4 tetrahedra, corners with two PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two NaO6 pentagonal pyramids, and faces with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with eight NaO6 octahedra, corners with two NaO6 pentagonal pyramids, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of Mn–O bond distances ranging from 1.68–1.71 Å. In the second Mn7+ site, Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with eight NaO6 octahedra, corners with two NaO6 pentagonal pyramids, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–51°. There is three shorter (1.70 Å) and one longer (1.73 Å) Mn–O bond length. 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 eight NaO6 octahedra and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 20–48°. There is three shorter (1.56 Å) and one 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 corners with eight NaO6 octahedra and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–48°. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded to six Na1+ atoms to form distorted corner-sharing ONa6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the sixth O2- site, O2- is bonded to six Na1+ atoms to form distorted corner-sharing ONa6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the seventh O2- site, O2- is bonded to six Na1+ atoms to form distorted corner-sharing ONa6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the eighth O2- site, O2- is bonded to six Na1+ atoms to form distorted corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Mn7+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn7+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Mn7+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Mn7+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn7+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mn7+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1221462

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na8MnPO10; Mn-Na-O-P

OSTI Identifier:

1734118

DOI:

https://doi.org/10.17188/1734118