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Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.38 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.39 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.31 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.77 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.76 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.30 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 a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. 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 MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth 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 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 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, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. 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 PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. 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 a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth 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 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth 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 32–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixteenth 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 PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.40 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.26 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.32 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.38 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.23 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.32 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 a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. 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 MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth 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 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 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, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. 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 PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth 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 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth 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 34–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth 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 PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one P5+ atom to form distorted corner-shar

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiO3 by Materials Project

Li2TiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.24 Å. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the second Li1+ site, Li1+ is bonded to two Ti4+ and six O2- atoms to form distorted LiTi2O6 hexagonal bipyramids that share corners with four equivalent TiLi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are one shorter (2.25 Å) and one longer (2.26 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.09–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Ti4+ and four O2- atoms. The Li–Ti bond length is 2.22 Å. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.10 Å) and one longer (2.20 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. In the fifth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.15 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.62 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.23 Å. In the seventh Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.08 Å) and one longer (2.23 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Ti4+ and six O2- atoms. There are one shorter (2.14 Å) and one longer (2.24 Å) Li–Ti bond lengths. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the eleventh 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 2.14–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fourteenth 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 2.15–2.34 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share edges with two equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.39 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.28 Å. In the seventh Ti4+ site, Ti4+ is bonded to two Li1+ and six O2- atoms to form distorted TiLi2O6 hexagonal bipyramids that share corners with four equivalent LiTi2O6 hexagonal bipyramids and edges with two equivalent TiLi2O6 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.96–2.37 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

HgBrHg7(O2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgBr ribbons oriented in the (0, 1, 0) direction and two Hg7(O2Br)2 sheets oriented in the (0, 0, 1) direction. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.58 Å) and one longer (3.01 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg7(O2Br)2 sheet, there are seven inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted see-saw-like geometry to two O2- and two Br1- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Hg–O bond lengths. There are one shorter (2.66 Å) and one longer (2.90 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.18–2.52 Å. The Hg–Br bond length is 2.88 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Hg–O bond lengths. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.54–2.92 Å. The Hg–Br bond length is 3.48 Å. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and one Br1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and three Br1- atoms. The Hg–O bond length is 2.20 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.33 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a trigonal planar geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.22–2.29 Å. The Hg–Br bond length is 3.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Hg+1.38+ atoms. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted corner-sharing OHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca17Al12O36 by Materials Project

Na2Ca17Al12O36 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.53 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.62 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.92 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu5(PO4)2 by Materials Project

LiCu5(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.29 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.26 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.13 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.17 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.27 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.27 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.16 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.09–2.14 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.14 Å. In the tenth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.17 Å. There are four 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 LiO4 tetrahedra and corners with eleven CuO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with nine CuO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 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 three LiO4 tetrahedra and corners with nine CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with eleven CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the sixth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6C2I11 by Materials Project

Sc6C2I11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sc6C2I11 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing ScCI5 octahedra. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.83–3.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.90–3.01 Å. In the third Sc3+ site, Sc3+ is bonded to two C+3.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing ScC2I4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.33 Å) and one longer (2.35 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.85–3.09 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.19 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.31 Å) and one longer (2.34 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.22 Å. In the sixth Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form a mixture of distorted corner and edge-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 13°. The Sc–C bond length is 2.08 Å. There are a spread of Sc–I bond distances ranging from 2.87–3.18 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3V2Cr(PO4)6 by Materials Project

Li4V2CrMn3(PO4)6 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.80 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.80 Å. In the fourth 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 2.08–2.79 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one CrO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.14–2.28 Å. In the second V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.01–2.16 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.22 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.35 Å. There are six 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 CrO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V+2.50+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+2.50+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+2.50+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+2.50+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+2.50+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+2.50+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+2.50+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+2.50+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+2.50+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+2.50+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+2.50+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+2.50+, one Cr3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3CoCu2(PO4)6 by Materials Project

Li4V3CoCu2(PO4)6 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.51 Å. In the second 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 2.06–2.71 Å. In the third 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 2.08–2.72 Å. In the fourth 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 2.06–2.78 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.05 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.06 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.19 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one CoO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.17–2.38 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.14–2.44 Å. There are six 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, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. 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 a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–45°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.33+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+3.33+, one Cu1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Cu1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+3.33+, one Cu1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+3.33+, one Cu1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+3.33+, one Cu1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Cu1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+3.33+, one Cu1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Co2+, one Cu1+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one V+3.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2As2Pt by Materials Project

Rb2PtAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.55 Å) and four longer (3.75 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.51 Å) and four longer (3.89 Å) Rb–As bond lengths. Pt4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pt–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pt4+, and one As3- atom. The As–As bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2As2Pd by Materials Project

K2PdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.46 Å) and four longer (3.71 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.38 Å) and four longer (3.56 Å) K–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six K1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2P2Pd by Materials Project

K2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.30 Å) and four longer (3.49 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.39 Å) and four longer (3.69 Å) K–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.43 Å. P3- is bonded in a 9-coordinate geometry to six K1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2As2Pd by Materials Project

Cs2PdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.78 Å) and four longer (3.83 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.69 Å) and four longer (4.03 Å) Cs–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NiP2 by Materials Project

K2NiP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are two shorter (3.31 Å) and four longer (3.52 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are two shorter (3.34 Å) and four longer (3.39 Å) K–P bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P2- atoms. All Ni–P bond lengths are 2.26 Å. P2- is bonded in a 9-coordinate geometry to six K1+, two equivalent Ni2+, and one P2- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NiAs2 by Materials Project

K2NiAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.41 Å) and four longer (3.49 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.40 Å) and four longer (3.58 Å) K–As bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As2- atoms. All Ni–As bond lengths are 2.37 Å. As2- is bonded in a 9-coordinate geometry to six K1+, two equivalent Ni2+, and one As2- atom. The As–As bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiZnFeO6 by Materials Project

LaTiFeZnO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.74 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.28 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2P2Pd by Materials Project

Cs2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are four shorter (3.73 Å) and two longer (3.74 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.66 Å) and four longer (3.98 Å) Cs–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.44 Å. P3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NiP2 by Materials Project

Rb2NiP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are four shorter (3.52 Å) and two longer (3.56 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are two shorter (3.42 Å) and four longer (3.72 Å) Rb–P bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P2- atoms. All Ni–P bond lengths are 2.25 Å. P2- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Ni2+, and one P2- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗