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DOE OSTI2020

Materials Data on LiMn2(PO4)2 by Materials Project

LiMn2(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.99–2.14 Å. There are two 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 LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3O4 by Materials Project

Mn3O4 is Hausmannite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are three shorter (2.07 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.33 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.33 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.32 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi18Mn3O38 by Materials Project

BaTi18Mn3O38 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and faces with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six shorter (2.85 Å) and six longer (2.90 Å) Ba–O bond lengths. There are three inequivalent Ti+3.78+ sites. In the first Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one MnO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent MnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the second Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, edges with three equivalent TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the third Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Mn–O bond lengths are 2.23 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.03 Å) and one longer (2.09 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti+3.78+ and one Mn2+ atom to form distorted corner-sharing OTi3Mn tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti+3.78+ atoms. In the third O2- site, O2- is bonded to three Ti+3.78+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Mn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.78+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti+3.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 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. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr13Mn8O30 by Materials Project

Sr13Mn8O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one OSr3O trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.78 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.69 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.07 Å. There are eight inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one SrO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.10 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.92 Å. In the fifth Mn+4.25+ site, Mn+4.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.00 Å. In the sixth Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.97 Å. In the seventh Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.96 Å. In the eighth Mn+4.25+ site, Mn+4.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr5 trigonal bipyramid and an edgeedge with one OSr4Mn trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.46 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one Mn+4.25+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+4.25+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one O2- atom to form distorted OSr3O trigonal pyramids that share a cornercorner with one SrO5 trigonal bipyramid, corners with two OSr5 trigonal bipyramids, and an edgeedge with one OSr4MnO octahedra. The O–O bond length is 1.52 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.47 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twenty-second O2- site, O2- is bonded to two Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr4MnO octahedra, a cornercorner with one OSr5 trigonal bipyramid, a cornercorner with one OSr3O trigonal pyramid, an edgeedge with one OSr4Mn trigonal bipyramid, and an edgeedge with one OSr2Mn2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Sr2+, one Mn+4.25+, and one O2- atom to form distorted OSr4MnO octahedra that share corners with three OSr5 trigonal bipyramids and an edgeedge with one OSr3O trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to four Sr2+ and one Mn+4.25+ atom to form distorted OSr4Mn trigonal bipyramids that share a cornercorner with one OSr4MnO octahedra, a cornercorner with one OSr3O trigonal pyramid, and edges with two OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn21Sn9O40 by Materials Project

Mn21Sn9O40 is Spinel-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are six inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five SnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the second Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five SnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five SnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.22 Å. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Mn–O bond lengths are 2.10 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.21 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.00 Å) and two longer (2.01 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are two shorter (2.01 Å) and two longer (2.02 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Sn–O bond lengths are 2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded to four Mn+2.10+ atoms to form distorted corner-sharing OMn4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn+2.10+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn+2.10+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSiO4 by Materials Project

Li2MnSiO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 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 LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Mn2O9 by Materials Project

Li14Mn2O9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.90–2.40 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.12 Å) Li–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with nine LiO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.05 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to six equivalent Li1+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnO4 by Materials Project

Li6MnO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Mn–O bond lengths are 2.08 Å. O2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLi6Mn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnPO4 by Materials Project

LiMnPO4 is Chalcostibite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.66 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 corners with four PO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.10 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.34 Å. There are two 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 MnO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with three equivalent OLiMn2P trigonal pyramids and an edgeedge with one OLi2MnP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one P5+ atom to form distorted OLiMn2P trigonal pyramids that share corners with three equivalent OLi2MnP tetrahedra and an edgeedge with one OLiMn2P trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnO6 by Materials Project

Li8MnO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three equivalent LiO4 trigonal pyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.04 Å) Li–O bond lengths. Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.77 Å) and one longer (1.96 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Mn4+ atom to form corner-sharing OLi4Mn trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnSiO4 by Materials Project

Li2MnSiO4 is Stannite-like structured and crystallizes in the monoclinic Pc 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 LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mn3Tl2O10 by Materials Project

Ba2Mn3Tl2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.25 Å. There are three inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+4.67+ site, Mn+4.67+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and corners with four equivalent MnO4 trigonal pyramids. There is three shorter (1.99 Å) and one longer (2.00 Å) Mn–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tl–O bond distances ranging from 2.02–2.78 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tl–O bond distances ranging from 2.01–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5CrO8 by Materials Project

CrMn5O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.04 Å) and two longer (2.06 Å) Cr–O bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.31 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr6+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMn3Cr tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn2+ atoms. In the third O2- site, O2- is bonded to one Cr6+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMn3Cr trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(AsO6)2 by Materials Project

Mn5(AsO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.98–2.53 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, corners with three AsO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.31 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent MnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent MnO4 tetrahedra, corners with two AsO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.80+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.80+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn5Si12O31 by Materials Project

K2Mn5Si12O31 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. All K–O bond lengths are 3.05 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.82 Å) and six longer (3.03 Å) K–O bond lengths. There are two inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with three equivalent MnO4 tetrahedra. There are three shorter (2.19 Å) and three longer (2.28 Å) Mn–O bond lengths. In the second Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are two shorter (2.06 Å) and two longer (2.10 Å) Mn–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.85 Å) and six longer (3.09 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+2.40+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.40+, one Si4+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4MnO4 by Materials Project

K4MnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.21 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.64–2.73 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.83 Å) and one longer (1.84 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Mn4+ atom to form distorted edge-sharing OK5Mn octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiMnO4 by Materials Project

Cs2LiMnO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.22 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.21 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.72–1.74 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Cs, one Li, and one Mn atom. In the second O site, O is bonded in a distorted L-shaped geometry to four Cs, one Li, and one Mn atom. In the third O site, O is bonded in a distorted L-shaped geometry to four Cs, one Li, and one Mn atom.

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