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Materials Data on MnIn2O4 by Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OMnIn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Mn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. 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 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Rb2V2Mn(O3Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. There are two shorter (3.85 Å) and one longer (3.96 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.73–3.19 Å. The Rb–Cl bond length is 3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.41 Å. There are a spread of Rb–Cl bond distances ranging from 3.11–3.72 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing VClO3 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.91 Å. The V–Cl bond length is 2.27 Å. In the second V5+ site, V5+ is bonded to three O2- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing VCl2O3 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.17 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) V–Cl bond lengths. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra, a cornercorner with one VCl2O3 trigonal bipyramid, and an edgeedge with one VCl2O3 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra and a cornercorner with one MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.87 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.63–1.89 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 1.96–2.71 Å. The Mn–Cl bond length is 2.43 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one V5+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two V5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two V5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one V5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaMnO4 by Materials Project

NaMnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with seven equivalent MnO4 tetrahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with seven equivalent NaO7 pentagonal bipyramids. There is one shorter (1.61 Å) and three longer (1.62 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 is quartz (alpha)-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. 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 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbLi2Mn2(BO3)3 by Materials Project

RbLi2Mn2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.43 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn(BO2)5 by Materials Project

Li2Mn(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnB6O13 by Materials Project

Li3MnB6O13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.66–1.85 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Li and one Mn atom. In the second O site, O is bonded in a 4-coordinate geometry to two Li and two B atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Li and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Mn atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three B atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li, one Mn, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnO2 by Materials Project

MnO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.95 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn(SO6)2 by Materials Project

K4Mn(SO5)4MnO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two MnO4 clusters and one K4Mn(SO5)4 framework. In each MnO4 cluster, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.72 Å. O is bonded in a single-bond geometry to one Mn atom. In the K4Mn(SO5)4 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.69 Å) and two longer (2.73 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.73 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to one K and one Mn atom. In the third O site, O is bonded in a distorted linear geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMnO3 by Materials Project

HoMnO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.09–2.64 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.12–2.54 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Mn3+ atoms to form distorted corner-sharing OHoMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ho3+ and three Mn3+ atoms to form distorted corner-sharing OHoMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Na2Mn2Nb2O17 by Materials Project

Na2Ba6Nb2Mn2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent MnO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.27 Å) and three longer (2.43 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (3.00 Å) and six longer (3.04 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.91 Å) and three longer (2.17 Å) Nb–O bond lengths. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Mn5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCu(CO3)4 by Materials Project

MnO4Cu(C2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each MnO4 cluster, Mn7+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.88 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu(C2O4)2 sheet, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CoO2)2 by Materials Project

MnCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.03 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.04 Å. O2- is bonded to one Mn2+ and three equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OMnCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnO2 by Materials Project

BaMnO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.37 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 61–73°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 50–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Mn(AsO10)2 by Materials Project

(U2MnAs2O15)2(O2)5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules; two trioxidane molecules; and one U2MnAs2O15 sheet oriented in the (0, 1, 1) direction. In the U2MnAs2O15 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share a cornercorner with one MnO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.23 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mn–O bond distances ranging from 1.58–1.77 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Mn atom. In the fifteenth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(BO4)4 by Materials Project

Mn(BO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Mn(BO4)4 clusters. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.59–1.92 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.43 Å. In the ninth O site, O is bonded in a water-like geometry to two B and one O atom. The O–O bond length is 2.04 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Mn atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAgO4 by Materials Project

AgMnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There is two shorter (1.63 Å) and two longer (1.64 Å) Mn–O bond length. Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.19–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mn7+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn7+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗