Title: Materials Data on Mn4C15S4O15 by Materials Project

Abstract

Mn4C15S4O15 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Mn4C15S4O15 clusters. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five C2+ and one S2- atom to form corner-sharing MnC5S octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–C bond distances ranging from 1.86–1.90 Å. The Mn–S bond length is 2.44 Å. In the second Mn2+ site, Mn2+ is bonded to three C2+ and three S2- atoms to form distorted MnC3S3 octahedra that share corners with two MnC5S octahedra and an edgeedge with one MnC3S3 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. All Mn–C bond lengths are 1.82 Å. There are a spread of Mn–S bond distances ranging from 2.34–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to four C2+ and two S2- atoms to form corner-sharing MnC4S2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–C bond distances ranging from 1.83–1.88 Å. Both Mn–S bond lengths are 2.39 Å. In the fourth Mn2+ site, Mn2+ is bonded to three C2+ and three S2- atoms to form distorted MnC3S3 octahedra that sharemore » corners with two MnC5S octahedra and an edgeedge with one MnC3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is one shorter (1.82 Å) and two longer (1.83 Å) Mn–C bond length. There are a spread of Mn–S bond distances ranging from 2.36–2.41 Å. There are fifteen inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the thirteenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifteenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mn2+ and one S2- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+ and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+, one S2-, and one O2- atom. The S–O bond length is 3.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

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)

Contributing Org.:

MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:

1285665

Report Number(s):

mp-704101

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Resource Type:

Data

Resource Relation:

Related Information: https://materialsproject.org/citing

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; crystal structure; Mn4C15S4O15; C-Mn-O-S