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DOE OSTI2020

Materials Data on MnAgF3 by Materials Project

MnAgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one manganese molecule and one AgF3 framework. In the AgF3 framework, Ag1+ is bonded to six equivalent F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.20 Å. F1- is bonded in a linear geometry to two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSO6 by Materials Project

MnO3SO3 is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four dihydroxy(oxo)manganese molecules and four sulfur trioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTc2Sb by Materials Project

MnTc2Sb is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two manganese molecules and two Tc2Sb clusters. In each Tc2Sb cluster, Tc+0.50+ is bonded in a single-bond geometry to one Sb3- atom. The Tc–Sb bond length is 2.52 Å. Sb3- is bonded in a linear geometry to two equivalent Tc+0.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10Mn13C18 by Materials Project

(Tm5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Tm5(Mn2C3)3 framework. In the Tm5(Mn2C3)3 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to eight C+3.11- atoms to form distorted TmC8 hexagonal bipyramids that share edges with two equivalent TmC8 hexagonal bipyramids, edges with four equivalent TmC6 pentagonal pyramids, and faces with four equivalent TmC8 hexagonal bipyramids. There are four shorter (2.43 Å) and four longer (2.59 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to six equivalent C+3.11- atoms to form distorted TmC6 pentagonal pyramids that share corners with six equivalent TmC6 pentagonal pyramids and edges with six equivalent TmC8 hexagonal bipyramids. There are three shorter (2.55 Å) and three longer (2.61 Å) Tm–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.05 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Tm3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTm4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Tm3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnO2 by Materials Project

MnO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight manganese hydroxide (mn(oh)2) molecules. Mn4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.68 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSiNi2 by Materials Project

Ni2MnSi crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one manganese molecule and one Ni2Si sheet oriented in the (0, 0, 1) direction. In the Ni2Si sheet, Ni1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.37 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSiP2 by Materials Project

MnSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four manganese molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.27 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSO6 by Materials Project

MnO3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four manganese;trihydrate molecules and four sulfur trioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MnSb3 by Materials Project

Mn(SmSb)2Sb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one manganese molecule, and two stibanylidynesamarium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb10Mn13C18 by Materials Project

Mn(Tb5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Tb5(Mn2C3)3 framework. In the Tb5(Mn2C3)3 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight C+3.11- atoms to form distorted TbC8 hexagonal bipyramids that share edges with two equivalent TbC8 hexagonal bipyramids, edges with four equivalent TbC6 pentagonal pyramids, and faces with four equivalent TbC8 hexagonal bipyramids. There are four shorter (2.49 Å) and four longer (2.62 Å) Tb–C bond lengths. In the second Tb3+ site, Tb3+ is bonded to six equivalent C+3.11- atoms to form distorted TbC6 pentagonal pyramids that share corners with six equivalent TbC6 pentagonal pyramids and edges with six equivalent TbC8 hexagonal bipyramids. There are three shorter (2.57 Å) and three longer (2.66 Å) Tb–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.08 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Tb3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Tb3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2MnGe2 by Materials Project

(MgGe)2Mn crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one manganese molecule and two MgGe clusters. In each MgGe cluster, Mg is bonded in a single-bond geometry to one Ge atom. The Mg–Ge bond length is 2.58 Å. Ge is bonded in a single-bond geometry to one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MnSb3 by Materials Project

Mn(PrSb)2Sb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one manganese molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Pr–Sb bond length is 2.73 Å. Sb+2.67- is bonded in a single-bond geometry to one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10Mn13C18 by Materials Project

Mn(Y5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Y5(Mn2C3)3 framework. In the Y5(Mn2C3)3 framework, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight C+3.11- atoms to form distorted YC8 hexagonal bipyramids that share edges with two equivalent YC8 hexagonal bipyramids, edges with four equivalent YC6 pentagonal pyramids, and faces with four equivalent YC8 hexagonal bipyramids. There are four shorter (2.49 Å) and four longer (2.62 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to six equivalent C+3.11- atoms to form distorted YC6 pentagonal pyramids that share corners with six equivalent YC6 pentagonal pyramids and edges with six equivalent YC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.65 Å) Y–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.08 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Y3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CY4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–70°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Y3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10Mn13C18 by Materials Project

(Er5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Er5(Mn2C3)3 framework. In the Er5(Mn2C3)3 framework, there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight C+3.11- atoms to form distorted ErC8 hexagonal bipyramids that share edges with two equivalent ErC8 hexagonal bipyramids, edges with four equivalent ErC6 pentagonal pyramids, and faces with four equivalent ErC8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.60 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent C+3.11- atoms to form distorted ErC6 pentagonal pyramids that share corners with six equivalent ErC6 pentagonal pyramids and edges with six equivalent ErC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.64 Å) Er–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.87 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Er3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CEr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Er3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSiOs2 by Materials Project

MnOs2Si is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two manganese molecules and two Os2Si clusters. In each Os2Si cluster, Os1+ is bonded in a single-bond geometry to one Si4- atom. The Os–Si bond length is 2.19 Å. Si4- is bonded in a linear geometry to two equivalent Os1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSn3F6 by Materials Project

Mn(SnF2)3 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one manganese molecule and three tin(ii) fluoride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH44C12N8(ClO5)2 by Materials Project

Mn(H2O)6(C3N2H6)4(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, one manganese hexahydrate molecule, two methenamine molecules, and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu10Mn13C18 by Materials Project

(Lu5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Lu5(Mn2C3)3 framework. In the Lu5(Mn2C3)3 framework, there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight C+3.11- atoms. There are four shorter (2.41 Å) and four longer (2.57 Å) Lu–C bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent C+3.11- atoms to form distorted corner-sharing LuC6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.60 Å) Lu–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.04 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Lu3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CLu4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗