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DOE OSTI2020

Materials Data on RbLi2O3 by Materials Project

RbLi2O3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one RbLi2O3 ribbon oriented in the (0, 1, 0) direction. Rb is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) Rb–O bond lengths. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four equivalent Li atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent Li atoms. In the third O site, O is bonded in a distorted water-like geometry to one Rb and two equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPb2 by Materials Project

PuPb2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Pu–Pb bond distances ranging from 3.37–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pu atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to six equivalent Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi2O5 by Materials Project

Ca2Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–O bond distances ranging from 2.26–2.75 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.66 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.87 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.99 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.34 Å. In the sixth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two equivalent OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCaBi3 tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with two OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa2Bi2 tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCa3Bi trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa3Bi tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with three OCa3Bi tetrahedra, corners with three OCa2Bi2 trigonal pyramids, and edges with two equivalent OCa4Bi trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share a cornercorner with one OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with six OCa2Bi2 trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two OCa3Bi tetrahedra, corners with three OCa3Bi trigonal pyramids, an edgeedge with one OCa3Bi tetrahedra, an edgeedge with one OCa4Bi trigonal bipyramid, and edges with two equivalent OCa3Bi trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCa4Bi trigonal bipyramid, and an edgeedge with one OCa3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19Cu4(HO2)8 by Materials Project

Li19Cu4(HO2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.18 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 2.04–2.32 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 2.03–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. In the ninth 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 1.97–2.10 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the fourteenth 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 1.91–2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.24 Å. There are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Cu–O bond length. In the third Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.78 Å) Cu–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cu+1.25+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 9–41°. In the fifth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.25+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.25+ atom. In the twelfth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 24–31°. In the thirteenth O2- site, O2- is bonded to four Li1+ and one Cu+1.25+ atom to form corner-sharing OLi4Cu square pyramids. The corner-sharing octahedra tilt angles range from 27–34°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form distorted OLi5Cu octahedra that share corners with two equivalent OLi5Cu octahedra and corners with two equivalent OLi4Cu square pyramids. The corner-sharing octahedra tilt angles range from 9–41°. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sc3In(SiO3)8 by Materials Project

Li4Sc3In(SiO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are three shorter (2.09 Å) and one longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Li–O bond lengths are 2.09 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.09 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.28 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.10–2.29 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent InO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd3AlCuO8 by Materials Project

SrNd3CuAlO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one CuO4 trigonal pyramid, an edgeedge with one NdO6 pentagonal pyramid, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.52–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.06 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.93 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.54 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.51 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.85 Å. In the sixth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, a cornercorner with one CuO4 trigonal pyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one AlO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one NdO6 pentagonal pyramid, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NdO6 pentagonal pyramids. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CuO4 trigonal pyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one NdO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nd3+, one Cu2+, and one Al3+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with two equivalent OSr2Nd2 tetrahedra, a cornercorner with one OSrNd2Cu trigonal pyramid, and an edgeedge with one ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded to two Sr2+ and two Nd3+ atoms to form distorted OSr2Nd2 tetrahedra that share corners with two equivalent ONd4 tetrahedra, corners with two equivalent OSrNd2Cu trigonal pyramids, and an edgeedge with one OSr2Nd2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Nd3+, one Cu2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded to one Sr2+, two Nd3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSrNd2Cu trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, two Nd3+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Nd3+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded to two Sr2+ and two Nd3+ atoms to form OSr2Nd2 tetrahedra that share corners with two equivalent ONd4 tetrahedra, a cornercorner with one OSrNd2Cu trigonal pyramid, and an edgeedge with one OSr2Nd2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the fifteenth O2- site, O2- is bonded to four Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with two equivalent OSr2Nd2 tetrahedra, an edgeedge with one ONd4 tetrahedra, and an edgeedge with one OSrNd2Cu trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti15O32 by Materials Project

Li4Ti15O32 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There is one shorter (1.98 Å) and three longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.11 Å) and three longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (1.99 Å) and three longer (2.04 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are three shorter (1.97 Å) and one longer (2.05 Å) Li–O bond lengths. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is three shorter (1.90 Å) and three longer (2.08 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is three shorter (1.90 Å) and three longer (2.09 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. 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 corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Ga3Te5)8 by Materials Project

Li7(Ga3Te5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.67–2.70 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.68–2.71 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–Te bond distances ranging from 2.99–3.46 Å. In the sixth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with three LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the seventh Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Li–Te bond distances ranging from 3.01–3.51 Å. There are twenty-four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.71 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the eighteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the twentieth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.71 Å. In the twenty-third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are forty inequivalent Te+1.98- sites. In the first Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fourth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fifth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the sixth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the tenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the eleventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twelfth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the thirteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te+1.98- site, Te+1.98- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms. In the sixteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the seventeenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the nineteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twentieth Te+1.98- site, Te+1.98- is bonded in a 4-coordinate geometry to two Li1+ and two Ga3+ atoms. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Ge2O5 by Materials Project

Ag2Ge2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.92 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.72 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.61 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–1.98 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one GeO4 tetrahedra, edges with three GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.88–2.03 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.87–2.01 Å. In the fifth Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share a cornercorner with one GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two GeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ge–O bond distances ranging from 1.77–2.34 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PO6)2 by Materials Project

Li10Sn(PO6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.57 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent SnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Sn–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 edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 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 LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted edge-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.03–2.27 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.15 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.18 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnPO4F by Materials Project

Li2MnPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent MnO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, edges with two equivalent MnO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. The Li–F bond length is 1.88 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.52 Å. The Li–F bond length is 2.45 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F trigonal bipyramid, and faces with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There is one shorter (1.93 Å) and one longer (2.02 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. The Li–F bond length is 1.90 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with two equivalent MnO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. There are one shorter (2.17 Å) and one longer (2.26 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and faces with two equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) Mn–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four MnO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four MnO4F2 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9(CoS3)2 by Materials Project

Ta9(CoS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to two equivalent Co and three S atoms to form a mixture of distorted edge and corner-sharing TaCo2S3 trigonal bipyramids. Both Ta–Co bond lengths are 2.44 Å. There are one shorter (2.39 Å) and two longer (2.52 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three S atoms. Both Ta–Co bond lengths are 2.56 Å. There are one shorter (2.43 Å) and two longer (2.56 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ta–S bond distances ranging from 2.50–2.55 Å. Co is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9(FeS3)2 by Materials Project

Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.57 Å. There are one shorter (2.42 Å) and two longer (2.59 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded to two equivalent Fe and three S atoms to form a mixture of distorted corner and edge-sharing TaFe2S3 trigonal bipyramids. Both Ta–Fe bond lengths are 2.42 Å. There are one shorter (2.44 Å) and two longer (2.54 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11AgO17 by Materials Project

AgAl11O17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.75 Å) and two longer (2.89 Å) Ag–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ag1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn7Fe(BO3)8 by Materials Project

Li8Mn7Fe(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.45 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the sixth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the seventh Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.44 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ca9B7O21F2 by Materials Project

Li5Ca9B7O21F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 1.91–2.56 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 1.95–2.51 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 1.93–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.71 Å. Both Li–F bond lengths are 1.82 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.43–2.57 Å. Both Li–F bond lengths are 1.82 Å. There are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. The Ca–F bond length is 2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. The Ca–F bond length is 2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. The Ca–F bond length is 2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. The Ca–F bond length is 2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. The Ca–F bond length is 2.64 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.52 Å. The Ca–F bond length is 2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.81 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form distorted corner-sharing OLi2Ca2B trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form distorted corner-sharing OLi2Ca2B trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, two equivalent Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ca2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ca2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ca2+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ca2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiFe2Ni3(PO4)6 by Materials Project

Li4TiFe2Ni3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. There are two inequivalent Fe2+ sites. In the first 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 2.13–2.38 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. 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 a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one 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 4-coordinate geometry to one Li1+, one Ti4+, one Fe2+, 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 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗