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DOE OSTI2020

Materials Data on LiMnH8(SO6)2 by Materials Project

LiMnH8(SO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ 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 1.93–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. 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 23°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. 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 41°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. 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 43°. There are a spread of S–O bond distances ranging from 1.46–1.54 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 24°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnP2O7 by Materials Project

Li2MnP2O7 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.66 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 1.92–2.15 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 2.09–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.18–2.26 Å. In the second 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 2.10–2.60 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 2.13–2.60 Å. In the fourth 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 2.12–2.30 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, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.51–1.66 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, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. There is three shorter (1.53 Å) and one longer (1.64 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 two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. In the fifth 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 50°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with two equivalent OLiMn2P tetrahedra and a cornercorner with one OLi3P trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form distorted corner-sharing OLiMn2P tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two 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 Li2NiP2O7 by Materials Project

Li2NiP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 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 1.92–2.13 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 2.12–2.73 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and a faceface with one NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the fifth 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 2.05–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.01–2.42 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.02–2.40 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 corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–57°. 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 corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 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 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Co5(P2O7)4 by Materials Project

Li6Co5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.12 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 1.94–2.12 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 1.98–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.20 Å) Li–O bond lengths. 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 1.88–2.29 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.51 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.46 Å. There are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.57 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.41 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.20 Å. In the fourth Co2+ site, Co2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.55 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.22 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 LiO6 octahedra, a cornercorner with one CoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. 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 LiO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. 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 CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. 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 two CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. 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 three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, 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 trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn5(P2O7)4 by Materials Project

Li6Mn5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.61 Å. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.17 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 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 1.88–2.30 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 2.05–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.49 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.17 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.40 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.20 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.32 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 LiO6 octahedra, a cornercorner with one MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.51–1.63 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 54–62°. 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 corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 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, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. 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 two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, 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 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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 distorted trigonal non-coplanar geometry to two Mn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth 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 Mo2P3O13 by Materials Project

Mo2P3O13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mo2P3O13 ribbon oriented in the (0, 0, 1) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a distorted bent 150 degrees geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.29–2.23 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.17–2.48 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.71 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.37–2.18 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.19–2.22 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.87–2.23 Å. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.82–2.11 Å. In the fourth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.23 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.92–2.08 Å. In the sixth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.91–2.16 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.64 Å) and one longer (1.90 Å) O–O bond length. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.09 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.42 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.46 Å. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo+5.50+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one P5+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2W9O31 by Materials Project

W9P2O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent W+5.78+ sites. In the first W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the second W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of W–O bond distances ranging from 1.91–1.99 Å. In the third W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the fourth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the fifth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of W–O bond distances ranging from 1.87–2.05 Å. In the sixth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the seventh W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the eighth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the ninth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. In the tenth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There is three shorter (1.54 Å) and one longer (1.55 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 four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. All P–O bond lengths are 1.54 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W+5.78+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two W+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.78+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy14Ti10O41 by Materials Project

Dy14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–80°. There are a spread of Dy–O bond distances ranging from 2.20–2.33 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.33 Å. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.12–2.39 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.75 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.38 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.50 Å. In the seventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with four DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.75 Å. In the eighth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.64 Å. In the ninth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share an edgeedge with one DyO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.18–2.68 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.65 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with three DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.61 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one DyO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with three DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–80°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–76°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy2Ti2 trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form corner-sharing ODy3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to four Dy3+ atoms to form corner-sharing ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra and edges with three ODy2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy4 tetrahedra and edges with two ODy3Ti tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy4 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with two equivalent ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14Ti10O41 by Materials Project

Tb14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.89 Å. In the second Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.65 Å. In the third Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with four TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.74 Å. In the fourth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share an edgeedge with one TbO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.19–2.67 Å. In the fifth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with three TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.20–2.59 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.65 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.14–2.40 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.76 Å. In the ninth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Tb–O bond distances ranging from 2.23–2.33 Å. In the tenth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–79°. There are a spread of Tb–O bond distances ranging from 2.21–2.32 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.12–2.40 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with three TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–79°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–73°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TbO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one TbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–77°. There are a spread of Ti–O bond distances ranging from 1.90–2.22 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and an edgeedge with one OTb3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with eight OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, corners with two equivalent OTb2Ti2 trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OTb3Ti tetrahedra and a cornercorner with one OTb2Ti2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form corner-sharing OTb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with nine OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb10Ti6O27 by Materials Project

Yb10Ti6O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.50 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.17–2.63 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.41 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.50 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.63 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.80 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.49 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.87 Å. In the ninth Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted edge-sharing YbO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.18–2.43 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share an edgeedge with one TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.45 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.66 Å. In the second 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 1.88–2.25 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 1.87–2.38 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. In the fifth 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 1.82–2.37 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–1.97 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb3+ atoms to form a mixture of corner and edge-sharing OYb5 square pyramids. In the second O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted edge-sharing OYb3Ti trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb3Ti tetrahedra and an edgeedge with one OYb5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Yb3+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.31 Å. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+, one Ti4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent OYb5 square pyramids and an edgeedge with one OYb3Ti trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2MoO8 by Materials Project

U2MoO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.57 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the fourth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.04–2.57 Å. In the fifth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the sixth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.57 Å. In the seventh U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of U–O bond distances ranging from 2.07–2.21 Å. In the eighth U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of U–O bond distances ranging from 2.03–2.56 Å. There are four 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 1.75–2.41 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 1.74–2.41 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 1.75–2.41 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 1.75–2.41 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U5+ and two Mo6+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two U5+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er14Ti10O41 by Materials Project

Er14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with three TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Er–O bond distances ranging from 2.18–2.28 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.10–2.52 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.30 Å. In the fourth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.37 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.47 Å. In the sixth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two equivalent ErO7 hexagonal pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the seventh Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids and edges with six TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.11–2.58 Å. In the eighth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three ErO7 hexagonal pyramids, an edgeedge with one ErO8 hexagonal bipyramid, edges with two ErO7 hexagonal pyramids, edges with two TiO6 octahedra, and edges with two TiO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.12–2.44 Å. In the ninth Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid, edges with three ErO7 hexagonal pyramids, and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.16–2.51 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the eleventh Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.58 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ti–O bond distances ranging from 2.01–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with four ErO7 hexagonal pyramids, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with three ErO8 hexagonal bipyramids, and edges with two ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, edges with two equivalent ErO8 hexagonal bipyramids, and edges with two equivalent ErO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with two OEr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with six OEr2Ti2 tetrahedra and edges with four OEr3Ti tetrahedra. In the ninth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with nine OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form OEr2Ti2 tetrahedra that share corners with ten OEr2Ti2 tetrahedra and edges with four OEr4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr4 tetrahedra and an edgeedge with one OEr3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with seven OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with five OEr3Ti tetrahedra and edges with three OEr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with eight OEr4 tetrahedra and edges with two equivalent OEr3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the second 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 2.33–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiHO3 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.03 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one SiHO3 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–2.12 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, and an edgeedge with one NaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.85 Å. In the fourth Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.77 Å) and one longer (1.96 Å) Al–O bond length. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.70–1.84 Å. In the third Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO5 trigonal bipyramid. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded in a water-like geometry to one H1+ and one O2- atom. The Si–H bond length is 1.51 Å. The Si–O bond length is 1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. 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 Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.44 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The O–O bond length is 1.49 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+, one H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.54 Å. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one O2- atom. The O–O bond length is 1.52 Å. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeP2O7 by Materials Project

Li2FeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.43 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 1.96–2.71 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Li–O bond distances ranging from 1.97–2.15 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 1.93–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and a faceface with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.77 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Fe–O bond distances ranging from 2.08–2.21 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.53 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Fe–O bond distances ranging from 2.07–2.49 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 corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–58°. 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 two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. 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 equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.66 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 Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Co10O27 by Materials Project

Sr12Co10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.87 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.05 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.76 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.73 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.17 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.13 Å. There are ten inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one CoO6 octahedra and a faceface with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.93–2.09 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.37 Å. In the fifth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–1.93 Å. In the sixth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.20 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.01 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one CoO6 octahedra and a faceface with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.08 Å. In the tenth Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–2.27 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Co3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Co3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Co3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe3P4O15 by Materials Project

LiFe3P4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.65 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.94–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.31 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 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 corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–67°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There is two shorter (1.53 Å) and two longer (1.58 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 two FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, 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 trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ 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 3-coordinate 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 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate 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 3-coordinate geometry to two Fe3+ and one P5+ atom. In the thirtieth 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 Li6Co5(P2O7)4 by Materials Project

Li6Co5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.25 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 1.91–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.67 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 2.01–2.56 Å. In the fifth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.65 Å. In the seventh 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 2.06–2.67 Å. There are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.31 Å. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.51 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. In the fifth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.55 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 corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. 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 corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. 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 a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. 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 corners with two CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, 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 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, 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 bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe5(P2O7)4 by Materials Project

Li6Fe5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.85 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 1.91–2.38 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 2.08–2.27 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 2.06–2.73 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 1.88–2.49 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.77 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.31 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.58 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.62 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.38 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.27 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 corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. 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 LiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. 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 LiO6 octahedra, a cornercorner with one FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. 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 corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. 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 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Fe2+, 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 1-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗