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DOE OSTI2020

Materials Data on Co(PO5)2 by Materials Project

Co(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(PO5)2 sheet oriented in the (-1, 0, 2) direction. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.64–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(PO5)2 by Materials Project

Co3(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Co–O bond distances ranging from 1.85–2.26 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–O bond distances ranging from 1.86–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Co4P4O23 by Materials Project

(Co2Zn(PO5)2)4(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trioxidane molecules and one Co2Zn(PO5)2 framework. In the Co2Zn(PO5)2 framework, there are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.75–2.11 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.80–2.20 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.75–2.13 Å. In the fourth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.82–2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.90–2.15 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Co and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Co, one Zn, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Co and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Co, one Zn, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the twelfth O site, O is bonded in a water-like geometry to one Zn and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the seventeenth O site, O is bonded in a water-like geometry to two Co atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Co atoms. In the nineteenth O site, O is bonded in a water-like geometry to two Co atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2BiB(PO5)2 by Materials Project

Co2BBi(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.09–2.22 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Co(PO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co(PO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co(PO5)2 by Materials Project

V2Co(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of V–O bond distances ranging from 1.72–2.20 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.09 Å) and four longer (2.10 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V4+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(PO5)2 by Materials Project

Zn(PO3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Zn(PO3)2 sheet oriented in the (1, 0, 0) direction. In the Zn(PO3)2 sheet, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Zn–O bond lengths. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(PO5)2 by Materials Project

Cd(PO3)2(O2)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one Cd(PO3)2 framework. In the Cd(PO3)2 framework, Cd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Cd–O bond lengths. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cd and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ge(PO5)2 by Materials Project

Cu3Ge(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 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 GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Cu(PO5)2 by Materials Project

Fe2Cu(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. Cu is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.51 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe, one Cu, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5(PO5)2 by Materials Project

Cu5(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.66 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.06 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Co2(PO5)4 by Materials Project

Mn3Co2(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.64–2.05 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9FeCo12(PO4)12 by Materials Project

Li9FeCo12(PO4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CoO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.36 Å. In the second Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There is one shorter (1.89 Å) and two longer (1.93 Å) Li–O bond length. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.52 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Li–O bond lengths. Fe is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.83 Å) and two longer (2.07 Å) Fe–O bond length. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to one P and three O atoms. The Co–P bond length is 2.19 Å. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the second Co site, Co is bonded to five O atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.74–2.16 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to one P and four O atoms. The Co–P bond length is 2.24 Å. There are a spread of Co–O bond distances ranging from 1.87–2.35 Å. In the fourth Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one PO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the fifth Co site, Co is bonded to four O atoms to form distorted CoO4 trigonal pyramids that share a cornercorner with one PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–2.15 Å. In the sixth Co site, Co is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Co–O bond distances ranging from 1.90–2.56 Å. There are six inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one Co and three O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to five O atoms to form PO5 trigonal bipyramids that share a cornercorner with one CoO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.83 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one PO5 trigonal bipyramid, and a cornercorner with one CoO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to one Co and three O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.56–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Co, and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Co atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Co, and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two P atoms. In the twelfth O site, O is bonded in an L-shaped geometry to two P atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Co and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li and two P atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Co atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.44 Å. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Co, and one P atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Co and one O atom. In the twenty-first O site, O is bonded in a tetrahedral geometry to two Li and two Co atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Co atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Co and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Co, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPH3O5 by Materials Project

Co6P6H16O29H2O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Co6P6H16O29 framework. In the Co6P6H16O29 framework, there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one PO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and a cornercorner with one PO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–O bond distances ranging from 1.67–2.08 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one PO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. In the third Co2+ site, Co2+ is bonded in a see-saw-like geometry to one H1+ and three O2- atoms. The Co–H bond length is 1.47 Å. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Co–H bond length is 1.48 Å. There are a spread of Co–O bond distances ranging from 1.96–2.47 Å. In the fifth Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.29 Å. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Co–H bond length is 1.97 Å. There are a spread of Co–O bond distances ranging from 2.02–2.55 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to six O2- atoms to form PO6 octahedra that share a cornercorner with one CoO5 trigonal bipyramid and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.68–1.96 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the third P5+ site, P5+ is bonded to five O2- atoms to form PO5 trigonal bipyramids that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.59–1.72 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to one Co2+ and one H1+ atom. The H–H bond length is 0.78 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Co2+ atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.48 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Co2+ atom. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Co2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to one Co2+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Co2+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom.

36 MATERIALS SCIENCE↗