Materials Data on MnP3H10C3NO9 by Materials Project

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

DOI:https://doi.org/10.17188/1287991· OSTI ID:1287991

MnC3P3NH10O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five PCO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.85 Å. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent MnO5 square pyramids and a cornercorner with one NHC3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two equivalent MnO5 square pyramids and a cornercorner with one NHC3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one MnO5 square pyramid and a cornercorner with one NHC3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. N3- is bonded to three C2- and one H1+ atom to form distorted NHC3 tetrahedra that share corners with three PCO3 tetrahedra. The N–H bond length is 1.06 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to 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: 1287991
• Report Number(s): mp-743546
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-Mn-N-O-P
MnP3H10C3NO9
crystal structure