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DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 2.39–2.59 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 2.38–2.59 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 2.39–2.60 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 2.37–2.58 Å. In the fifth 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 2.36–2.58 Å. In the sixth 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 2.37–2.61 Å. In the seventh 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 2.37–2.57 Å. In the eighth 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 2.37–2.59 Å. In the ninth 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 2.39–2.58 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.55 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.58 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to four Ca and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa4Co square pyramids. In the eighth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Nb2Ga10(SiO7)6 by Materials Project

Ca9Nb2Ga10(SiO7)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 2.37–2.91 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 2.37–2.92 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 2.37–2.92 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 2.37–2.92 Å. In the fifth 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 2.37–2.92 Å. In the sixth 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 2.38–2.91 Å. In the seventh 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 2.38–2.91 Å. In the eighth 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 2.37–2.91 Å. In the ninth 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 2.37–2.92 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the tenth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. 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 three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four TaO6 pentagonal pyramids, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ta–O bond distances ranging from 1.90–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ta–O bond distances ranging from 1.95–2.11 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the eighth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.94–2.45 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, a cornercorner with one TaO6 pentagonal pyramid, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of Ta–O bond distances ranging from 1.88–2.15 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with two TaO7 pentagonal bipyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.42 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the sixteenth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, a cornercorner with one TaO6 pentagonal pyramid, an edgeedge with one TaO6 octahedra, and edges with two TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.94–2.47 Å. In the seventeenth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.57 Å. In the eighteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three TaO6 pentagonal pyramids, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. In the nineteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the twentieth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with three TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, edges with two TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Ta–O bond distances ranging from 1.94–2.41 Å. In the twenty-first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with two TaO6 pentagonal pyramids, an edgeedge with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the twenty-second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. There are fifty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fortieth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co3SnO8 by Materials Project

Li2Co3SnO8 is Spinel-derived structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are three shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.03 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MnH8(SO6)2 by Materials Project

K2MnH8(SO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.95 Å. There are a spread of K–O bond distances ranging from 2.79–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.79–3.20 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.22 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mn2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C7 by Materials Project

C7H4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two 1,1'-(1,8-naphthylene)bispyrene molecules. there are forty-two inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. There is one shorter (1.37 Å) and one longer (1.44 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There are a spread of C–C bond distances ranging from 1.39–1.50 Å. In the fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the sixth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the ninth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the tenth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the eleventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.45 Å) and one longer (1.50 Å) C–C bond length. In the twelfth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the thirteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) C–C bond length. In the fourteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the sixteenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the seventeenth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the eighteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the nineteenth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the twentieth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the twenty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the twenty-third C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the twenty-fifth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the twenty-sixth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the twenty-seventh C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the twenty-eighth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. In the twenty-ninth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.40 Å. In the thirtieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the thirty-first C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-second C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. Both C–C bond lengths are 1.43 Å. In the thirty-third C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-fourth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.37 Å. The C–H bond length is 1.09 Å. In the thirty-fifth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the thirty-sixth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the thirty-seventh C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the thirty-eighth C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirty-ninth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. In the fortieth C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one C+0.57- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the forty-first C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to three C+0.57- atoms. The C–C bond length is 1.43 Å. In the forty-second C+0.57- site, C+0.57- is bonded in a distorted trigonal planar geometry to two C+0.57- and one H1+ atom. The C–H bond length is 1.09 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFe(P2O7)2 by Materials Project

Li2VFe(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 1.99–2.08 Å. In the second 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 1.99–2.08 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 2.00–2.08 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 2.00–2.08 Å. In the fifth 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 1.99–2.08 Å. In the sixth 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 2.00–2.08 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ 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 2.00–2.09 Å. In the second V3+ site, V3+ 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 2.00–2.08 Å. In the third V3+ site, V3+ 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 2.00–2.09 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–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 a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 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, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 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, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sc2Mo(PO6)2 by Materials Project

K2Sc2Mo(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.31 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.48 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.37 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.23 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.17 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.17 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.11 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of Mo–O bond distances ranging from 1.77–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There is one shorter (1.77 Å) and three longer (1.79 Å) Mo–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sc3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 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 distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.14 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 2.01–2.13 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 1.94–2.22 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 2.03–2.19 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 1.93–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the seventh 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 1.99–2.18 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 2.00–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the tenth 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 2.01–2.18 Å. In the eleventh 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 1.94–2.79 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 six 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 1.84–2.06 Å. In the second V4+ site, V4+ 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 1.85–2.05 Å. In the third V4+ site, V4+ 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 1.89–1.98 Å. In the fourth V4+ site, V4+ 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 1.90–1.99 Å. In the fifth 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 1.90–1.97 Å. In the sixth 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 1.90–2.04 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 40–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third 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 37–41°. There are a spread of P–O bond distances ranging from 1.51–1.62 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 37–38°. There are a spread of P–O bond distances ranging from 1.49–1.58 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 corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.49–1.60 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 41–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. 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 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 1.51–1.62 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 38–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the twelfth 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 31–39°. There are a spread of P–O bond distances ranging from 1.49–1.58 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 32–38°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixteenth 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 40–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, 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 distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ 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 distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.34 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.92–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.20 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.86–2.21 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 1.94–2.17 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.93–2.26 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 CoO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. 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 a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. 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 a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There is one shorter (1.52 Å) and three longer (1.56 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 FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. 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 a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co4O9 by Materials Project

Ta2Co4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.28 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.27 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Co–O bond distances ranging from 2.03–2.30 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.32 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.02–2.31 Å. In the fourteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–O bond distances ranging from 2.01–2.31 Å. In the fifteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the sixteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.04–2.27 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the ninth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCo(NCl)6 by Materials Project

Co4Tl4(NCl)19(NCl)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five chloramine molecules and one Co4Tl4(NCl)19 ribbon oriented in the (1, 0, 0) direction. In the Co4Tl4(NCl)19 ribbon, there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a distorted single-bond geometry to one N+0.33+ atom. The Co–N bond length is 1.74 Å. In the third Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Co–N bond length. In the fourth Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Co–N bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.11–3.93 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.27–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.16–3.30 Å. There are nineteen inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the sixth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the seventh N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eighth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the ninth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the tenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eleventh N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the twelfth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. In the thirteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the fifteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the sixteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. In the seventeenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the eighteenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.70 Å. In the nineteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to two Tl1+ and one N+0.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.91–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Mn–O bond distances ranging from 1.91–2.35 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.92–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.87–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Co–O bond distances ranging from 1.93–2.18 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Co–O bond distances ranging from 1.94–2.23 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.94–2.21 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 CoO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. 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 a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. 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 FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rb5Te4H24(SO10)4 by Materials Project

Rb5K3H24Te4(SO10)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.33 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.30 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.32 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.31 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.31 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the third Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 1.91–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Fe–O bond distances ranging from 1.91–2.48 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to one Fe3+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Te2Mo6H18NO36 by Materials Project

(K5Mo6Te2(HO2)18)2N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one K5Mo6Te2(HO2)18 framework. In the K5Mo6Te2(HO2)18 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.84 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.42 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te4+ site, Te4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+, one H1+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Mo6+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV(P2O7)2 by Materials Project

Li2VMn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.99–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.03 Å) and one longer (2.04 Å) Li–O bond lengths. 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 2.02–2.06 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.00 Å) and one longer (2.08 Å) Li–O bond lengths. There are two 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 1.99–2.11 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 1.98–2.09 Å. There are two 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 1.93–2.15 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 1.95–2.17 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 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, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, 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 in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, 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 distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe4(BiO3)5 by Materials Project

MnFe4(BiO3)5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.50 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.56 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms.

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