cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694854
title: Materials Data on S2I2O11 by Materials Project

description: S2O11I2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.90 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.99 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.92 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.97 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.66 Å. In the ninth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.95 Å) and one longer (2.05 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) O–I bond length. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms. In the second I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms.
DOI: 10.17188/1694856
title: Materials Data on ErTiFe11N by Materials Project

description: ErTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Er–Ti bond length is 3.18 Å. There are a spread of Er–Fe bond distances ranging from 3.09–3.31 Å. Both Er–N bond lengths are 2.39 Å. Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.38–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are four shorter (2.49 Å) and two longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form distorted FeEr2TiFe9 cuboctahedra that share corners with ten equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, edges with four equivalent FeEr2TiFe9 cuboctahedra, faces with six equivalent FeEr2TiFe9 cuboctahedra, and faces with two equivalent NEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. N is bonded to two equivalent Er and four Fe atoms to form NEr2Fe4 octahedra that share corners with eight equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, and faces with eight equivalent FeEr2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1694857
title: Materials Data on V2O5 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: 10.17188/1694858
title: Materials Data on HgBiPb2 by Materials Project

description: HgPb2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgPb2Bi ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a distorted linear geometry to two equivalent Pb atoms. Both Hg–Pb bond lengths are 3.56 Å. Pb is bonded in a distorted single-bond geometry to one Hg and one Bi atom. The Pb–Bi bond length is 2.81 Å. Bi is bonded in a linear geometry to two equivalent Pb atoms.
DOI: 10.17188/1694859
title: Materials Data on Na3Ca by Materials Project

description: Na3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with twelve equivalent NaNa8Ca4 cuboctahedra, edges with eight equivalent CaNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Ca4 cuboctahedra. All Na–Na bond lengths are 3.79 Å. All Na–Ca bond lengths are 3.79 Å. Ca is bonded to twelve equivalent Na atoms to form CaNa12 cuboctahedra that share corners with twelve equivalent CaNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Ca4 cuboctahedra, faces with six equivalent CaNa12 cuboctahedra, and faces with twelve equivalent NaNa8Ca4 cuboctahedra.
DOI: 10.17188/1694860
title: Materials Data on NaTi8Cu6BiO24 by Materials Project

description: NaTi8Cu6BiO24 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.64 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is three shorter (1.95 Å) and three longer (2.02 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Bi–O bond lengths are 2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Bi3+ atom.
DOI: 10.17188/1694861
title: Materials Data on Na(SmTe2)3 by Materials Project

description: SmNa(SmTe2)2(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two samarium molecules; four tellurium molecules; and one Na(SmTe2)2 sheet oriented in the (0, 0, 1) direction. In the Na(SmTe2)2 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te+1.67- atoms. All Na–Te bond lengths are 3.12 Å. Sm3+ is bonded in a linear geometry to two equivalent Te+1.67- atoms. Both Sm–Te bond lengths are 2.84 Å. Te+1.67- is bonded in a linear geometry to one Na1+ and one Sm3+ atom.
DOI: 10.17188/1694862
title: Materials Data on Mn2(SO4)3 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: 10.17188/1694863
title: Materials Data on ErPd3S4 by Materials Project

description: ErPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Er–S bond lengths are 2.90 Å. Pd is bonded in a square co-planar geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. S is bonded to two equivalent Er and three equivalent Pd atoms to form a mixture of edge and corner-sharing SEr2Pd3 trigonal bipyramids.
DOI: 10.17188/1694864
title: Materials Data on Ca2FeCoO5 by Materials Project

description: Ca2FeCoO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.93 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. There are two inequivalent Co3+ sites. In the first 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Co–O bond distances ranging from 1.94–2.18 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Co–O bond distances ranging from 1.88–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Fe3+, and one Co3+ atom.
DOI: 10.17188/1694865
title: Materials Data on Er6Al43V4 by Materials Project

description: Al43Er6V4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one V, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–V bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.47 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VEr2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Er and ten Al atoms to form distorted VEr2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VEr2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent VEr2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Er, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.
DOI: 10.17188/1694866
title: Materials Data on FeCo16NiS16 by Materials Project

description: FeCo16NiS16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twenty-four CoS4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Fe–S bond lengths. There are two inequivalent Co+1.75+ sites. In the first Co+1.75+ site, Co+1.75+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent NiS6 octahedra, corners with six CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–S bond distances ranging from 2.11–2.22 Å. In the second Co+1.75+ site, Co+1.75+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent FeS6 octahedra, corners with six CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–S bond distances ranging from 2.11–2.21 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twenty-four CoS4 tetrahedra. All Ni–S bond lengths are 2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+ and four equivalent Co+1.75+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Co+1.75+ and one Ni2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+ and four equivalent Co+1.75+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Co+1.75+ and one Ni2+ atom. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four Co+1.75+ atoms.
DOI: 10.17188/1694867
title: Materials Data on CsYbS2 by Materials Project

description: CsYbS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.51 Å. Yb3+ is bonded to six equivalent S2- atoms to form edge-sharing YbS6 octahedra. All Yb–S bond lengths are 2.83 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Yb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
DOI: 10.17188/1694868
title: Materials Data on K3CrF6 by Materials Project

description: K3CrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.78 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.94 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.89 Å. Cr3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.96 Å) and two longer (1.97 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Cr3+ atom.
DOI: 10.17188/1694869
title: Materials Data on Sr2ReN3 by Materials Project

description: Sr2ReN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to seven N3- atoms to form distorted SrN7 pentagonal bipyramids that share corners with four equivalent SrN7 pentagonal bipyramids, a cornercorner with one ReN4 tetrahedra, edges with three equivalent SrN7 pentagonal bipyramids, and edges with four equivalent ReN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.79 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one SrN7 pentagonal bipyramid, corners with two equivalent ReN4 tetrahedra, and edges with four equivalent SrN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.87–2.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with four equivalent NSr5Re octahedra and edges with seven NSr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with six equivalent NSr5Re octahedra, edges with three equivalent NSr4Re2 octahedra, and faces with two equivalent NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 36–60°. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Re5+ atom. In the fourth N3- site, N3- is bonded to five Sr2+ and one Re5+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 18–64°.
DOI: 10.17188/1694870
title: Materials Data on C3S4O by Materials Project

description: C3S4O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one C3S4O sheet oriented in the (0, 0, 1) direction. there are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the second C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.77 Å) C–S bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to one C+3.33+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) C–S bond length. The C–O bond length is 1.22 Å. In the sixth C+3.33+ site, C+3.33+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. Both C–S bond lengths are 1.79 Å. The C–O bond length is 1.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two C+3.33+ and two equivalent O2- atoms. There are one shorter (3.23 Å) and one longer (3.38 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two C+3.33+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two C+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one C+3.33+ and one S2- atom. The S–S bond length is 2.07 Å. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two S2- and one O2- atom. The S–S bond length is 2.07 Å. The S–O bond length is 3.49 Å. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one C+3.33+ and one S2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent S2- atoms.
DOI: 10.17188/1694871
title: Materials Data on AlCoF5 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: 10.17188/1694872
title: Materials Data on Co6O7F5 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