cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305468
title: Materials Data on Ge2N2O by Materials Project

description: Ge2N2O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1305470
title: Materials Data on MnFe3Sn2(PO4)6 (SG:146) by Materials Project

description: 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
DOI: 10.17188/1305473
title: Materials Data on Na3VO3 by Materials Project

description: Na3VO3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.45 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom.
DOI: 10.17188/1305474
title: Materials Data on La4CoO8 by Materials Project

description: La4CoO8 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.75 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.73 Å. Co4+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.83 Å) and two longer (2.07 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and one Co4+ atom to form distorted OLa4Co square pyramids that share corners with six equivalent OLa5Co octahedra, a cornercorner with one OLa4Co square pyramid, edges with four equivalent OLa4Co square pyramids, faces with two equivalent OLa5Co octahedra, and faces with two equivalent OLa4Co square pyramids. The corner-sharing octahedra tilt angles range from 48–53°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third O2- site, O2- is bonded to five La3+ and one Co4+ atom to form distorted OLa5Co octahedra that share corners with five equivalent OLa5Co octahedra, corners with twelve equivalent OLa4Co square pyramids, edges with two equivalent OLa5Co octahedra, and faces with four equivalent OLa4Co square pyramids. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1305475
title: Materials Data on Li9Cr3(WO4)7 by Materials Project

description: Li9Cr3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. There are three inequivalent W+5.43+ sites. In the first W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (1.84 Å) and three longer (2.20 Å) W–O bond lengths. In the second W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the third W+5.43+ site, W+5.43+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with two equivalent WO4 tetrahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.43+, and one Cr3+ atom to form edge-sharing OLi2CrW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W+5.43+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.43+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.43+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.43+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one W+5.43+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom.
DOI: 10.17188/1305478
title: Materials Data on Li2V3Cr2O12 by Materials Project

description: Li2V3Cr2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr+3.50+ atom.
DOI: 10.17188/1305479
title: Materials Data on Li2V3F8 by Materials Project

description: Li2V3F8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.13 Å) and three longer (2.43 Å) Li–F bond lengths. V2+ is bonded to six F1- atoms to form edge-sharing VF6 octahedra. There are two shorter (2.10 Å) and four longer (2.13 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent V2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V2+ atoms.
DOI: 10.17188/1305480
title: Materials Data on Ti2Fe(PO4)3 by Materials Project

description: Ti2Fe(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.08 Å) Ti–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent TiO6 octahedra. All Fe–O bond lengths are 2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1305481
title: Materials Data on Li4FeF8 by Materials Project

description: Li4FeF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with four equivalent FeF6 pentagonal pyramids, and edges with five LiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Li–F bond distances ranging from 2.04–2.14 Å. In the second Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with two equivalent FeF6 pentagonal pyramids, edges with five LiF6 octahedra, and an edgeedge with one FeF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. Fe is bonded to six F atoms to form distorted FeF6 pentagonal pyramids that share corners with twelve LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 26–70°. There are a spread of Fe–F bond distances ranging from 1.96–2.01 Å. There are five inequivalent F sites. In the first F site, F is bonded in a rectangular see-saw-like geometry to three Li and one Fe atom. In the second F site, F is bonded to three Li and one Fe atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the third F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Fe atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to two equivalent Li and one Fe atom. In the fifth F site, F is bonded in a rectangular see-saw-like geometry to four Li atoms.
DOI: 10.17188/1305482
title: Materials Data on Li2Mn2(PO4)3 by Materials Project

description: Li2Mn2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom.
DOI: 10.17188/1305484
title: Materials Data on Li3FeF6 by Materials Project

description: Li3FeF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.45 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with five FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Li–F bond distances ranging from 1.95–2.10 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF5 square pyramids. There is two shorter (1.93 Å) and four longer (1.98 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.94–1.99 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1305486
title: Materials Data on V5O12 by Materials Project

description: V5O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.09 Å. In the second V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the third V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.
DOI: 10.17188/1305487
title: Materials Data on Rb2MgO2 by Materials Project

description: Rb2MgO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.05 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, and an edgeedge with one MgO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.80–3.02 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–2.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.41 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–1.95 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share a cornercorner with one RbO4 trigonal pyramid, an edgeedge with one MgO4 tetrahedra, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five Rb1+ and two equivalent Mg2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Mg2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two Mg2+ atoms.
DOI: 10.17188/1305490
title: Materials Data on Ti3CrSb2(PO4)6 by Materials Project

description: Ti3CrSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) Ti–O bond lengths. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Cr–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.37 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.41 Å) Sb–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 CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Sb, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1305492
title: Materials Data on Fe3Co7O20 (SG:10) by Materials Project

description: 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