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DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. 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 CoO4 tetrahedra. There is one shorter (1.54 Å) and three 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 CoO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co2O5 by Materials Project

Sr2Co2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.48–3.08 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 2.47–3.08 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.94 Å) and two longer (2.37 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.94 Å) and two longer (2.37 Å) Co–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two equivalent Co3+ atoms to form distorted OSr2Co2 tetrahedra that share corners with eight OSr4Co2 octahedra and corners with two equivalent OSr2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–72°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four equivalent OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four equivalent OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPO4 by Materials Project

CoPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. 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 CoO4 tetrahedra. There is two shorter (1.54 Å) and two 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 CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHoCoSi2O7 by Materials Project

KHoCoSi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.36 Å. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.14–2.55 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.02 Å) Co–O bond lengths. There are two 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 SiO4 tetrahedra and corners with two CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Ho3+, one Co2+, and one Si4+ atom to form distorted corner-sharing OKHoCoSi tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ho3+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ho3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.88 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8CoO6 by Materials Project

Na8CoO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.43 Å) Na–O bond lengths. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co4+ atom to form ONa4Co trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Co trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Co trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Co trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoSiO4 by Materials Project

Li2CoSiO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.81–1.89 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.81–1.88 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Co–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight LiO4 tetrahedra. All Al–O bond lengths are 1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.85–1.89 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi2AlCo trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi2Co2(BO3)3 by Materials Project

RbLi2Co2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with two equivalent RbO12 cuboctahedra, corners with two equivalent CoO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent CoO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.05–3.46 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent LiO4 tetrahedra, and edges with two equivalent RbO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are two inequivalent B3+ sites. In the first 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 second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Co3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Co3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Co3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, one Co3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoBO4 by Materials Project

Li2CoBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. Co3+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form distorted corner-sharing OLi2CoB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi2CoB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi2CoB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoSiO4 by Materials Project

Li2CoSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four 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 1.99–2.60 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 1.94–2.21 Å. In the third 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 1.93–1.97 Å. In the fourth 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 1.96–2.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.00 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoSi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form distorted corner-sharing OLi2CoSi trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoPO4 by Materials Project

LiCoPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent CoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.34 Å. In the second 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 1.90–2.16 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.49 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.97–2.01 Å. There are two 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 CoO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6CoO4 by Materials Project

Na6CoO4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with nine equivalent NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.36 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CoO4 by Materials Project

Na5CoO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three 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 2.32–2.71 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight NaO4 tetrahedra and edges with two equivalent NaO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted corner and edge-sharing ONa5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 69–71°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to seven Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 40–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CoO3 by Materials Project

Rb2CoO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.03 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one CoO4 tetrahedra, edges with three equivalent RbO7 pentagonal bipyramids, and edges with four equivalent CoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.01 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent CoO4 tetrahedra, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom.

36 MATERIALS SCIENCE↗