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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

MCCCS-MN

The MCCCS‒MN (Monte Carlo for Complex Chemical Systems‒Minnesota) software is developed by the Siepmann research group at the University of Minnesota. MCCCS‒MN allows for the simulation of multi-component molecular systems in the canonical, isobaric-isothermal (including constant stress for solids), grand-canonical, semi-grand, and Gibbs (NVT, NPT, and more than two simulation boxes) ensembles. It uses the configurational-bias Monte Carlo method to efficiently sample phase space for linear, branched and cyclic chain molecules, the adiabatic nuclear and electronic sampling Monte Carlo method to treat many-body polarization effects, and the aggregation-volume-bias Monte Carlo algorithm to efficiently sample the spatial distribution of associating molecules. MCCCS-MN employs a molecular representation of the system where force fields contain bonded and non-bonded terms. Funding for the development of MCCCS-MN through grants from the National Science Foundation (simulation of fluid phase equilibria and chromatography) and the Department of Energy (simulation of adsorption equilibria) is gratefully acknowledged.

Siepmann, J.Ilja [University of Minnesota - Twin C↗
DOE OSTI2025

Galactic Chemical Evolution of Short-lived Radioactive Isotopes Produced by Explosive Nucleosynthesis: 60 Fe and 53 Mn

Several short-lived radionuclides (SLRs) are know to have existed in the early solar system (ESS). These species, which typically decay with half-lives of the order of a few million years, can be used to probe the timescales of events preceding the birth of the Sun. We investigate the ESS origin of 53 Mn, produced by core-collapse supernovae (CCSNe) and Type Ia supernovae (SNe Ia), and 60 Fe, produced exclusively by CCSNe. We model the evolution of the radioactive-to-stable abundance ratios of these SLRs with a Galactic chemical evolution (GCE) framework accounting for different SN yields, SN Ia delay times, and other Galactic features (K). A further set of models is calculated assuming that SNe Ia did not contribute any 53 Mn to the ESS. The predicted ratios are compared to meteoritic ratios to derive a distribution of solar isolation times that includes uncertainties due to stochastic chemical enrichment and measurements of the ESS values. The isolation times are then compared to those of 107 Pd and 182 Hf calculated in previous work. A self-consistent solution can be found within the current uncertainties, especially when using the GCE setups with K = 1.6 and 2.3, although the maximum likelihood for the 60 Fe distribution is typically ∼4–5 Myr shorter than for 53 Mn. The predicted 60 Fe/ 53 Mn ratio, instead, is completely inconsistent with the ESS value; this could be resolved using a larger fraction of faint CCSNe than usually considered in GCE models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on Mn(ReO4)2 by Materials Project

Mn(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Mn(ReO4)2 sheet oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Mn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(PO3)4 by Materials Project

Mn(PO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 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 MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–46°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(HO)2 by Materials Project

Mn(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Mn(OH)2 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(ReO4)2 by Materials Project

Mn(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Mn(ReO4)2 sheet oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Mn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(PO3)3 by Materials Project

Mn(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.53 Å. There are six 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 MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CO3)2 by Materials Project

Mn(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mn(CO3)2 sheet oriented in the (1, 0, 0) direction. Mn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CoO3)2 by Materials Project

Mn(CoO3)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mn(CoO3)2 sheet oriented in the (2, 0, -1) direction. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with four equivalent CoO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn7+ and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn7+ and one Co+2.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(IO3)2 by Materials Project

Mn(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Mn(IO3)2 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(ZnN)2 by Materials Project

Mn(ZnN)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.87–1.97 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is two shorter (1.87 Å) and one longer (1.96 Å) Mn–N bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) Zn–N bond lengths. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.97–2.54 Å. In the fourth Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.97–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Mn2+ and four Zn2+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Mn2+ and four Zn2+ atoms. In the third N3- site, N3- is bonded to two Mn2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NMn2Zn3 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Mn2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NMn2Zn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NbS2)2 by Materials Project

Mn(NbS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mn(NbS2)2 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Nb–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Nb3+ and three equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CuSe)2 by Materials Project

Mn(CuSe)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six Se2- atoms. All Mn–Cu bond lengths are 2.55 Å. There are three shorter (2.75 Å) and three longer (2.91 Å) Mn–Se bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.46 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cu–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CO)5 by Materials Project

Mn(CO)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Mn(CO)5 clusters. Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ 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 C+1.60+ site, C+1.60+ 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 C+1.60+ site, C+1.60+ 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 C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(BO2)2 by Materials Project

Mn(BO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.74 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.55 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(BH4)2 by Materials Project

Mn(BH4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Mn(BH4)2 frameworks. Mn2+ is bonded to eight H+0.50+ atoms to form distorted MnH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.05 Å) and four longer (2.10 Å) Mn–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MnH8 hexagonal bipyramids. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CuTe)2 by Materials Project

Mn(CuTe)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six Te2- atoms. All Mn–Cu bond lengths are 2.64 Å. There are three shorter (2.95 Å) and three longer (3.06 Å) Mn–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to two equivalent Mn2+ and four Te2- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Te2- atoms. All Cu–Te bond lengths are 2.57 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Te2- atoms. All Cu–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(SbSe2)2 by Materials Project

Mn(SbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.68 Å) and four longer (2.74 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.62 Å) and four longer (2.77 Å) Mn–Se bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent SbSe6 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–60°. There are a spread of Sb–Se bond distances ranging from 2.63–3.14 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three MnSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Sb–Se bond distances ranging from 2.68–3.33 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗