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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2CoO4 by Materials Project

Sr2CoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.70 Å. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (2.00 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Co4+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr4Co2 octahedra, edges with eight equivalent OSr5Co octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6(CoO3)5 by Materials Project

Sr6Co5O15 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. There are three inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.89 Å) and three longer (1.96 Å) Co–O bond length. In the second Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the third Co+3.60+ site, Co+3.60+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co+3.60+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.60+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.60+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co2O5 by Materials Project

Sr2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.43–3.11 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 2.43–3.06 Å. In the third 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 2.43–3.05 Å. In the fourth 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 2.43–3.11 Å. There are four 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 octahedra tilt angles range from 24–26°. There are a spread of Co–O bond distances ranging from 1.82–1.95 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.86–2.29 Å. In the third 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 octahedra tilt angles range from 23–26°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the fourth 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.90–2.38 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and two 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 23–72°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two Sr2+ and two 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 tenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCoO3 by Materials Project

SrCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.00 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Co4+ atoms. In the third O2- site, O2- is bonded to one Sr2+ and three Co4+ atoms to form distorted OSrCo3 trigonal pyramids that share corners with five OSr5 square pyramids and corners with two equivalent OSrCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with two equivalent OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and three Co4+ atoms to form distorted OSrCo3 trigonal pyramids that share corners with five OSr5 square pyramids and corners with two equivalent OSrCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the eighth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with two equivalent OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and three Co4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Co4+ atoms. In the eleventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with three OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids. In the twelfth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four equivalent OSr5 square pyramids, corners with three OSrCo3 trigonal pyramids, and edges with eight OSr5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoO3 by Materials Project

Sr2CoO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sr2CoO3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with five equivalent SrO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent SrO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.26–2.52 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent SrO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 2.06–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Co2+ atoms to form OSr2Co4 octahedra that share corners with four equivalent OSr2Co4 octahedra, edges with four equivalent OSr2Co4 octahedra, and edges with eight equivalent OSr4Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and one Co2+ atom to form OSr4Co square pyramids that share corners with five equivalent OSr4Co square pyramids, edges with four equivalent OSr2Co4 octahedra, and edges with four equivalent OSr4Co square pyramids.

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 Sr2Co2O5 by Materials Project

Sr2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.84 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.01 Å. In the second Co3+ site, Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCoO by Materials Project

SrCoO crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four strontium molecules and two CoO ribbons oriented in the (0, 0, 1) direction. In each CoO ribbon, Co is bonded in a linear geometry to two equivalent O atoms. Both Co–O bond lengths are 1.75 Å. O is bonded in a linear geometry to two equivalent Co atoms.

36 MATERIALS SCIENCE↗