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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlCo(NCl)6 by Materials Project

Co4Tl4(NCl)19(NCl)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five chloramine molecules and one Co4Tl4(NCl)19 ribbon oriented in the (1, 0, 0) direction. In the Co4Tl4(NCl)19 ribbon, there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a distorted single-bond geometry to one N+0.33+ atom. The Co–N bond length is 1.74 Å. In the third Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Co–N bond length. In the fourth Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Co–N bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.11–3.93 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.27–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.16–3.30 Å. There are nineteen inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the sixth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the seventh N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eighth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the ninth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the tenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eleventh N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the twelfth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. In the thirteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the fifteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the sixteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. In the seventeenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the eighteenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.70 Å. In the nineteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to two Tl1+ and one N+0.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(W5C2)2 by Materials Project

Co3(W5C2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to two equivalent W and two equivalent Co atoms. Both W–W bond lengths are 2.59 Å. Both W–Co bond lengths are 2.60 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.95 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CCo2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Co is bonded in a 3-coordinate geometry to two equivalent W and three C atoms. There is one shorter (1.86 Å) and two longer (2.07 Å) Co–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent Co atoms. In the second C site, C is bonded to four equivalent W and two equivalent Co atoms to form CCo2W4 octahedra that share corners with six equivalent CCo2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(AsO4)2 by Materials Project

Co3(AsO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Co2+ sites. In the first 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 1.91–2.08 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO5 square pyramid, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with two AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. In the fourth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with two AsO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–O bond distances ranging from 2.03–2.13 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two AsO4 tetrahedra, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, an edgeedge with one CoO5 square pyramid, an edgeedge with one CoO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–2.17 Å. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the seventh Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with two AsO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.93–2.31 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO5 square pyramid, a cornercorner with one AsO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, an edgeedge with one CoO5 square pyramid, an edgeedge with one AsO4 tetrahedra, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one AsO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.94–2.32 Å. In the ninth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.70–2.17 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CoO5 square pyramids, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two CoO5 square pyramids, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.86 Å. In the fifth As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.92 Å. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form distorted AsO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CoO4 tetrahedra, corners with two CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.78–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Intrinsically Conductive {pi}‑d Conjugated Layers with Co–N4 Active Sites for Efficient Nitrate Electrocatalysis and Zinc-Nitrate Batteries

Electrochemical synthesis of ammonia from nitrate has been extensively investigated as a potential alternative to the energy-intensive Haber-Bosch process. This approach not only operates under ambient conditions but also simultaneously removes nitrate contaminants while producing ammonia as a value-added product. However, the ongoing quest lies in designing an efficient electrocatalyst that achieves a high ammonia yield rate, high selectivity, and long-term stability. Herein, we report the outstanding performance of a Co–N4 coordinated π-d layered Co3(HITP)2 (HITP = 2,3,6,7,10,11-hexaiminotriphenylene) in nitrate electrocatalysis. The unique combination of abundant Co–N4 active sites and superior electrical conductivity enables significant electrocatalytic activity, delivering a maximum ammonia yield rate of 56.8 mg cm–2 h–1 at −0.8 V vs RHE and a Faradaic efficiency of ∼91% at −0.4 V vs RHE. Mechanistic analysis reveals that alkaline conditions accelerate water dissociation to generate adsorbed hydrogen intermediates (H*), which are utilized by Co–N4 sites to drive the stepwise hydrogenation of nitrate to ammonia while suppressing competing hydrogen evolution reaction (HER) pathways. Furthermore, integration of this catalyst into a zinc-nitrate battery resulted in a maximum power density of 5.3 mW cm–2 and an open-circuit potential of ∼1.45 V. These results highlight the potential of π-d conjugated Co–N4 materials as an efficient catalyst for both environmental remediation and energy conversion.

Namvar, shahrirar↗
DOE OSTI2020

Materials Data on Co3(P2O7)2 by Materials Project

Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.40 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Co–O bond distances ranging from 1.85–2.32 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.34 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.14 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Co+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Co+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

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 Co3(P2O7)2 by Materials Project

Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 square pyramid. There are a spread of Co–O bond distances ranging from 1.87–2.21 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Co–O 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 three equivalent CoO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(P2O7)2 by Materials Project

Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.06 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Co–O 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(O2F)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 Co3(O2F)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 Co3(P2O7)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 Co3(PO4)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 Co3(P2O7)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 Co3(OF2)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 Co3(OF2)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 Co3(OF2)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 Co3(O2F)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 Co3(OF2)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↗