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DOE OSTI2020

Materials Data on La12Ga23WO56 by Materials Project

La12WGa23O56 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the third La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with six GaO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are twenty-three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the fourteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the fifteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twentieth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. In the twenty-second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Ga–O bond lengths. In the twenty-third Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twenty-fifth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-sixth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-eighth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-ninth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirtieth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the thirty-first O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-second O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fortieth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the forty-first O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the forty-second O site, O is bonded in a 4-coordinate geometry to two La and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Mg76 by Materials Project

Mg76Y11 is alpha-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are forty-one inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.41 Å. There are two shorter (3.45 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.41 Å. There are three shorter (3.46 Å) and one longer (3.54 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.38 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.57 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. There are two shorter (3.46 Å) and one longer (3.48 Å) Mg–Y bond lengths. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.40 Å. There are two shorter (3.46 Å) and one longer (3.47 Å) Mg–Y bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.57 Å) Mg–Y bond lengths. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.43 Å. There are one shorter (3.44 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.57 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.58 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.44 Å. There are two shorter (3.45 Å) and one longer (3.55 Å) Mg–Y bond lengths. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the sixteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. There are one shorter (3.43 Å) and one longer (3.44 Å) Mg–Y bond lengths. In the seventeenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. There are one shorter (3.44 Å) and two longer (3.45 Å) Mg–Y bond lengths. In the eighteenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.46 Å. In the nineteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are one shorter (3.43 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with two equivalent MgYMg11 cuboctahedra, edges with four MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. In the twenty-first Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-second Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with four MgMg12 cuboctahedra, and faces with two MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.36 Å. The Mg–Y bond length is 3.20 Å. In the twenty-third Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.27–3.35 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with two MgMg12 cuboctahedra, edges with four MgMg12 cuboctahedra, and a faceface with one MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with two equivalent MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.36 Å. In the twenty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. The Mg–Y bond length is 3.68 Å. In the twenty-seventh Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.37 Å. There are one shorter (3.21 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-eighth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.36 Å. There are one shorter (3.20 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-ninth Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge, face, and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.36 Å. The Mg–Y bond length is 3.19 Å. In the thirtieth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. Both Mg–Mg bond lengths are 3.34 Å. There are one shorter (3.22 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-third Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are one shorter (3.20 Å) and one longer (3.33 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.67 Å. In the thirty-fourth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.31 Å. There are one shorter (3.23 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-fifth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.32 Å. There are one shorter (3.22 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.67 Å. In the thirty-seventh Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.66 Å. In the thirty-eighth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.65 Å. In the thirty-ninth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the fortieth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the forty-first Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.57 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to fourteen Mg and two equivalent Y atoms. Both Y–Y bond lengths are 3.63 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to thirteen Mg and three Y atoms. There are one shorter (3.62 Å) and two longer (3.64 Å) Y–Y bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fourth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fifth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the sixth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg8SiW9O49 by Materials Project

MgO6Mg7W9SiO43 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four magnesium;dihydroxide;tetrahydrate molecules and one Mg7W9SiO43 framework. In the Mg7W9SiO43 framework, there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg site, Mg is bonded to five O atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six O atoms. There are three shorter (2.02 Å) and three longer (2.05 Å) Mg–O bond lengths. There are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.42 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.42 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.37 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.63 Å) and three longer (1.67 Å) Si–O bond length. There are forty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 1.98 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 1.98 Å. The O–W bond length is 1.78 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–W bond length is 1.78 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. There is one shorter (1.92 Å) and one longer (2.01 Å) O–W bond length. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. There is one shorter (1.92 Å) and one longer (2.01 Å) O–W bond length. In the seventh O site, O is bonded in a T-shaped geometry to three Mg atoms. In the eighth O site, O is bonded in a T-shaped geometry to three Mg atoms. In the ninth O site, O is bonded in a T-shaped geometry to three Mg atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) O–Mg bond lengths. In the tenth O site, O is bonded in a single-bond geometry to one Mg atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mg atom. The O–Mg bond length is 2.13 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. There are one shorter (2.37 Å) and two longer (2.42 Å) O–W bond lengths. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. There are one shorter (2.37 Å) and two longer (2.42 Å) O–W bond lengths. In the fifteenth O site, O is bonded in a distorted trigonal pyramidal geometry to three equivalent Mg and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.01 Å. The O–W bond length is 1.78 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.01 Å. The O–W bond length is 1.78 Å. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.01 Å. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–W bond length is 1.78 Å. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.01 Å. The O–W bond length is 1.78 Å. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two W atoms. Both O–W bond lengths are 2.03 Å. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. Both O–W bond lengths are 2.03 Å. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. The O–W bond length is 1.93 Å. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. Both O–W bond lengths are 1.93 Å. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two W atoms. The O–W bond length is 1.93 Å. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to two W atoms. There is one shorter (1.92 Å) and one longer (2.01 Å) O–W bond length. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two W atoms. There is one shorter (1.92 Å) and one longer (2.01 Å) O–W bond length. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.03 Å. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.03 Å. The O–W bond length is 1.82 Å. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–W bond length is 1.82 Å. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.03 Å. The O–W bond length is 1.82 Å. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. The O–Mg bond length is 2.03 Å. The O–W bond length is 1.82 Å. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the thirty-eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. Both O–Mg bond lengths are 2.12 Å. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fortieth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the forty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 1.93–2.34 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 1.94–2.32 Å. In the third 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 1.95–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.52 Å. In the fifth 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 1.88–2.34 Å. In the sixth 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 1.88–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.67 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.94 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.95 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.93 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.00 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-second O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb9B5S21 by Materials Project

Yb9B5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.79–3.07 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.83–3.07 Å. In the third Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.02 Å. In the fourth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.84–3.07 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–2.92 Å. In the sixth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS6 pentagonal pyramid. There are a spread of Yb–S bond distances ranging from 2.77–3.01 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–2.93 Å. In the eighth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, a cornercorner with one BS4 trigonal pyramid, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.74–3.17 Å. In the ninth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with three YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one BS4 tetrahedra, and a faceface with one YbS7 pentagonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.78–2.96 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.80–3.08 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.37 Å. In the twelfth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.13 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS7 pentagonal bipyramid, a cornercorner with one YbS6 pentagonal pyramid, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.71–3.00 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.28 Å. In the fifteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.72–3.29 Å. In the sixteenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.20 Å. In the seventeenth Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two YbS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.72–3.06 Å. In the eighteenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.35 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids and a cornercorner with one YbS6 pentagonal pyramid. There are a spread of B–S bond distances ranging from 1.86–2.01 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with three YbS7 pentagonal bipyramids and an edgeedge with one YbS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.87–2.00 Å. In the third B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids and an edgeedge with one YbS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.88–1.99 Å. In the fourth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids, a cornercorner with one YbS6 pentagonal pyramid, and edges with two YbS7 pentagonal bipyramids. There is three shorter (1.95 Å) and one longer (1.96 Å) B–S bond length. In the fifth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two YbS7 pentagonal bipyramids, an edgeedge with one YbS7 pentagonal bipyramid, and an edgeedge with one YbS6 pentagonal pyramid. There is three shorter (1.94 Å) and one longer (1.96 Å) B–S bond length. In the sixth B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with three YbS7 pentagonal bipyramids and edges with two YbS7 pentagonal bipyramids. There are a spread of B–S bond distances ranging from 1.93–1.96 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. In the eighth B3+ site, B3+ is bonded to four S2- atoms to form distorted BS4 trigonal pyramids that share corners with three YbS7 pentagonal bipyramids and corners with two SYb3S trigonal pyramids. There are a spread of B–S bond distances ranging from 1.84–2.54 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.83 Å) and one longer (1.84 Å) B–S bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to four S2- atoms. There are a spread of B–S bond distances ranging from 1.83–2.75 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Yb3+ and one B3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Yb3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+, one B3+, and one S2- atom. The S–S bond length is 2.14 Å. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Yb3+ and one B3+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Yb3+ and one B3+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb3+, one B3+, and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one B3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.03 Å. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.03 Å. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb3+, one B3+, and two S2- atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the twenty-eighth S2- site, S2- is bonded to three Yb3+ and one S2- atom to form distorted SYb3S trigonal pyramids that share a cornercorner with one BS4 trigonal pyramid and an edgeedge with one SYb3S trigonal pyramid. The S–S bond length is 2.06 Å. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirtieth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-second S2- site, S2- is bonded to three Yb3+ and one S2- atom to form distorted SYb3S trigonal pyramids that share a cornercorner with one BS4 trigonal pyramid, a cornercorner with one SYb3B trigonal pyramid, and an edgeedge with one SYb3S trigonal pyramid. The S–S bond length is 2.06 Å. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Yb3+ and one B3+ atom. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one B3+ and two S2- atoms. In the thirty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one B3+ atom. In the thirty-ninth S2- site, S2- is bonded to three Yb3+ and one B3+ atom to form distorted corner-sharing SYb3B trigonal pyramids. In the fortieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb3+ and one B3+ atom. In the forty-first S2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnBe2Si5O17 by Materials Project

CaBe2MnSi5O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.97 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.96 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. There are six inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–O bond distances ranging from 1.59–1.72 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–O bond distances ranging from 1.59–1.72 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. In the fifth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. In the sixth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Be–O bond distances ranging from 1.58–1.76 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.17 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two BeO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are fifteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with four BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. The O–Be bond length is 1.62 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. The O–Be bond length is 1.62 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Be, one Mn, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. The O–Be bond length is 1.72 Å. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. The O–Be bond length is 1.72 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Be, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. Both O–Si bond lengths are 1.62 Å. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.64 Å. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the fortieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length is 1.63 Å. In the forty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. The O–Si bond length

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2P4(HO8)2 by Materials Project

Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.36 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.28 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.84–2.06 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.09 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–51°. 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.58 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.57 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.79 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.79 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.57 Å. In the ninth 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 1.94–2.01 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.75 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.17 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.13 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.94–2.21 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.22 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.35 Å. There are twelve 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted edge-sharing OLi2VP tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP tetrahedra. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Mn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the forty-first O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form a mixture of

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3P8O29 by Materials Project

Li4V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 1.96–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the third 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 1.97–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the sixth 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 1.96–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.79 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–1.96 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.93 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.92 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.91 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.67+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. there are forty-one inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to three C atoms. All C–C bond lengths are 1.42 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and two longer (1.43 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. All C–C bond lengths are 1.43 Å. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to three C atoms. Both C–C bond lengths are 1.42 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.42 Å. In the seventh C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the eighth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the ninth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and two longer (1.43 Å) C–C bond length. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) C–C bond length. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the eighteenth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.37 Å) and one longer (1.42 Å) C–C bond length. In the twentieth C site, C is bonded in a single-bond geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the twenty-third C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the twenty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. In the twenty-sixth C site, C is bonded in a bent 120 degrees geometry to two C atoms. In the twenty-seventh C site, C is bonded in a bent 120 degrees geometry to two equivalent C atoms. In the twenty-eighth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the twenty-ninth C site, C is bonded in a bent 120 degrees geometry to two equivalent C atoms. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirty-first C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent C atoms. In the thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the thirty-third C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the thirty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the thirty-seventh C site, C is bonded in a single-bond geometry to three C atoms. In the thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirty-ninth C site, C is bonded in a bent 120 degrees geometry to three C atoms. The C–C bond length is 1.42 Å. In the fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3V(PO4)6 by Materials Project

Li6VMn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 1.97–2.10 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 1.97–2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.00 Å) and one longer (2.02 Å) Li–O bond lengths. In the fourth 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 1.94–2.04 Å. In the fifth 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 2.00–2.07 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the eighth 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 1.98–2.09 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.66 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.50 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.29 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.12 Å. There are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.43 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.23 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.22 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.23 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.56 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.55 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share a cornercorner with one OLi2VP tetrahedra and an edgeedge with one OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share a cornercorner with one OLi2VP tetrahedra and an edgeedge with one OLi2MnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, one V5+, and one P5+ atom to form distorted OLi2VP tetrahedra that share a cornercorner with one OLi2MnP tetrahedra and an edgeedge with one OLi2VP tetrahedra. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded to two Li1+, one Mn+2.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MnP tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.33+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fortie

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zr4Si12HO44 by Materials Project

(K3Zr4Si12HO41)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one trioxidane molecule and one K3Zr4Si12HO41 framework. In the K3Zr4Si12HO41 framework, there are three inequivalent K sites. In the first 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 2.77–2.96 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. In the third K site, K is bonded in a 7-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.77–2.88 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.40 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.26 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to five O atoms to form SiO5 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Si–O bond distances ranging from 1.64–2.46 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Si and one O atom. The O–O bond length is 2.08 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 2.00 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Zr, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr, one Si, and one O atom. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zr, one Si, and one O atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Final Status of HEPA Filter 10-Year Lifetime Evaluation

High-efficiency particulate air (HEPA) filters are widely employed by nuclear facilities to remove radiological particulate matter from their effluent exhaust streams. The purpose of this study is to evaluate the relationships between the 10-year HEPA filter lifespan and its other performance indicators. The 10-year-long endeavor to collect and analyze data regarding the lifetime of HEPA filters at the Pacific Northwest National Laboratory began in 2010. Forty-nine HEPA filters were selected and have been surveyed and analyzed at least annually to verify compliance with permit conditions. The study suggests the frequency of filter replacement should be based on the actual operational requirements, such as fume hood face velocity and/or efficiency test results, instead of on the prescribed filter “age limit” of 10 years from the date of manufacture (e.g., birth date) when operating under dry conditions. Over the past decade, the study has now been completed, and all forty-nine HEPA filters have been replaced, due to either technical issues listed in this report, or the previously recommended filter “age limit” of 10 years.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

A Climatology of Clear-Air Turbulence and Mountain Wave Turbulence Throughout the Stratosphere Using MERRA-2 Data

Forty years of MERRA-2 reanalysis data is used to calculate twenty-nine unique indices for both clear-air turbulence (CAT) and mountain wave turbulence (MWT) throughout the stratosphere. The indices are combined into a single estimate of turbulence intensity for both CAT and MWT for five latitudinal domains. These indices have previously been applied at commercial flight levels, but this work is the first time such indices have been evaluated for estimating turbulence throughout the entire stratosphere. The results indicate that turbulence throughout the stratosphere is generally around four-times more intense in the winter season and increases in intensity with altitude. The data suggests the strongest source of CAT in each hemisphere is the polar vortex in the winter stratosphere above 50 hPa. The strongest sources of MWT are the Himalayas and the Andes in the lower stratosphere. The relationship between CAT and the quasi-biennial oscillation is also examined and indicates that easterly tropical winds are associated with the most intense turbulence. The trends in the climatology of CAT over forty years were compared indicating a significant increase in turbulence intensity in the upper stratosphere, and a weaker but still significant decrease in turbulence intensity in the lower stratosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Belowground respiration, root traits, and soil characteristics of an East Tennessee deciduous forest, 2019-2020

This dataset contains empirical physiological, morphological, and chemical data of root systems, and elemental, nutrient content for soils collected on forty individuals of eight temperate tree species, between June 2019 and July 2020 at The University of Tennessee Forest Research Center and Arboretum in Oak Ridge, Tennessee. The project used a novel methodology to empirically derive estimates of the autotrophic and heterotrophic components of soil respiration in-situ. The project consists of two measurement approaches. The first set of measurements uses a standard approach for measuring specific root respiration on excised root systems. The second used “in-situ root trays” This dataset includes 10 data files in comma separate (*.csv) ASCII format. Data include measurements of leaf and root functional traits for excised root systems and for living root systems housed within in-situ root trays, data on soil carbon and nitrogen pools, in-situ measurements of soil moisture and temperature, data on soil respiration rates for in-situ root trays (both as soil mass-based fluxes, and soil-area based fluxes), and data on the geographic coordinates and tree sizes of study trees. Forty study trees of eight temperate tree species were studied (five individuals per species). Two in-situ root trays were installed per species, each housing one entire root system comprising < 3 root orders, and still being attached to the tree via transportive root. All respiration measurements were conducted with the Li-6800 portable photosynthesis system (Li-COR, Lincoln, NE, USA). Root respiration measurements of excised root tissues were made using the Li-6800 and the Walz 3010-GWK1 gas exchange chamber (Heinz Walz GmbH, Effeltrich, Germany). Root scan images were analyzed using WinRHIZO. These images are companion files to this dataset and are contained in two compressed (*.zip) folders. Additional metadata are provided: 10 data dictionaries and a file-level metadata file in comma separate (*.csv) format and a user guide in PDF (*.pdf) format.

EARTH SCIENCE > BIOSPHERE > VEGETATION > LEAF CHAR↗
NASA NTRS1972

Space applications instrumentation systems

A compendium of resumes of 158 instrument systems or experiments, of particular interest to space applications, is presented. Each resume exists in a standardized format, permitting entries for 26 administrative items and 39 scientific or engineering items. The resumes are organized into forty groups determined by the forty spacecraft with which the instruments are associated. The resumes are followed by six different cross indexes, each organized alphabetically according to one of the following catagories: instrument name, acronym, name of principal investigator, name of organization employing the principal investigator, assigned experiment number, and spacecraft name. The resumes are associated with a computerized instrument resume search and retrieval system.

Minzner, R. A.↗
NASA NTRS1972

Retrograde rotation of the upper atmosphere of Venus.

From June through September 1970, ultraviolet photographs of Venus were obtained by the International Planetary Patrol Program. A study of these photographs, together with some from other observatories, confirms previous reports that there is a retrograde circulation of the upper atmosphere of Venus. The sense of the rotation and its approximate period are determined from the motions of well-defined cloud features on five occasions over intervals of several hours. A distinctive feature similar to the 'Y' described by Boyer and Guerin (1969, 1971) is seen many times over a forty-day interval (June 21 to August 1) and allows a good determination of the rotation period: 4.41 plus or minus 0.02 days retrograde (synodic) or 4.50 days (sidereal). This value differs significantly from other estimates, but applies only to this particular forty-day interval.

Caldwell, J.↗
NASA NTRS1978

Oceanic Geoid and Tides Obtained from GEOS-3 Satellite Data in the Northwestern Atlantic Ocean

Two sets of GEO-3 altimeter data which fall within about a 2.5 degree width are analyzed for ocean geoid and tides. One set covers a linear path from Newfoundland to Cuba and the other from Puerto Rico to the North Carolina coast. Forty different analyses using various parameters are performed in order to investigate convergence. Profiles of the geoid and four tides, M sub 2 O sub 1, S sub 2, and K sub 1, are obtained along the two strips. The results demonstrate convergent solutions for all forty cases and show, within expectation, fair agreement with those obtained from the MODE deep-sea tide gauge. It is also shown that the oceanic geoid obtained through this analysis can potentially improve the short wavelength structure over existing geoid models.

Won, I. J.↗